Entering Link 1 = C:\G09W\l1.exe PID= 3916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Mar-2012 ****************************************** %chk=D:\Module 3\boat_ts_guess_qst3.chk ------------------------------------------ # 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=3/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36564 1.18627 1.37186 C -1.40861 0.28489 1.31031 C -0.07773 0.48703 0.62873 C -0.20027 -0.5549 -0.51664 C -1.57248 -1.10856 -0.22149 C -2.62016 -0.97802 -1.0073 H -3.57994 -1.37983 -0.74363 H -2.56097 -0.46552 -1.95001 H -1.67066 -1.62909 0.71615 H -0.13274 -0.09773 -1.498 H 0.57946 -1.307 -0.44802 H 0.05474 1.4965 0.25451 H 0.76391 0.2614 1.27609 H -1.55956 -0.68442 1.75461 H -2.25174 2.16392 0.94048 H -3.30161 0.98681 1.85797 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.20027 -0.5549 -0.51664 C -1.57248 -1.10856 -0.22149 C -2.62016 -0.97802 -1.0073 C -2.36564 1.18627 1.37186 C -1.40861 0.28489 1.31031 C -0.07773 0.48703 0.62873 H 0.05474 1.4965 0.25451 H 0.76391 0.2614 1.27609 H -1.55956 -0.68442 1.75461 H -2.25174 2.16392 0.94048 H -3.30161 0.98681 1.85797 H -3.57994 -1.37983 -0.74363 H -2.56097 -0.46552 -1.95001 H -1.67066 -1.62909 0.71615 H -0.13274 -0.09773 -1.498 H 0.57946 -1.307 -0.44802 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07012 2.70195 -0.05548 C -0.62818 1.48692 -0.05548 C 0.07012 0.27188 -0.05548 C 1.4045 0.30933 -1.73392 C 0.75984 1.51365 -2.04689 C 1.39833 2.73823 -1.80892 H 2.46696 2.7905 -1.79448 H 0.81721 3.62097 -1.64165 H -0.22326 1.49811 -2.469 H 2.47339 0.26147 -1.72422 H 0.82784 -0.56233 -1.50465 H 1.14011 0.26976 -0.05548 H -0.46672 -0.6537 -0.05548 H -1.69818 1.48692 -0.05548 H 1.14011 2.70407 -0.05548 H -0.46672 3.62753 -0.05548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,15) 1.07 1.0746 1.0847 estimate D2E/DX2 ! ! R3 R(1,16) 1.07 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.4014 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(2,14) 1.07 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.1446 1.5532 3.2264 estimate D2E/DX2 ! ! R7 R(3,12) 1.07 1.0847 1.0734 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.0855 1.0746 estimate D2E/DX2 ! ! R9 R(4,5) 1.4014 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 1.0847 1.0746 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4014 1.3161 1.5089 estimate D2E/DX2 ! ! R13 R(5,9) 1.07 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,7) 1.07 1.0734 1.0847 estimate D2E/DX2 ! ! R15 R(6,8) 1.07 1.0746 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.2 3.2264 1.5532 estimate D2E/DX2 ! ! A1 A(2,1,15) 120.0 121.8176 112.8447 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0 121.8699 112.7463 estimate D2E/DX2 ! ! A3 A(15,1,16) 120.0 116.3123 107.7276 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2269 124.8034 124.8034 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.8865 119.6843 115.5044 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.8865 115.5044 119.6843 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.1517 100.0 64.116 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 112.8447 121.8699 estimate D2E/DX2 ! ! A9 A(2,3,13) 120.0 112.7463 121.8176 estimate D2E/DX2 ! ! A10 A(4,3,12) 51.5242 112.3034 98.0777 estimate D2E/DX2 ! ! A11 A(4,3,13) 109.1039 111.1921 108.8215 estimate D2E/DX2 ! ! A12 A(12,3,13) 120.0 107.7276 116.3123 estimate D2E/DX2 ! ! A13 A(3,4,5) 84.466 100.0 64.116 estimate D2E/DX2 ! ! A14 A(3,4,10) 127.8573 112.3034 108.8215 estimate D2E/DX2 ! ! A15 A(3,4,11) 58.8513 111.1921 98.0777 estimate D2E/DX2 ! ! A16 A(5,4,10) 120.0 112.8447 121.8176 estimate D2E/DX2 ! ! A17 A(5,4,11) 120.0 112.7463 121.8699 estimate D2E/DX2 ! ! A18 A(10,4,11) 120.0 107.7276 116.3123 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.2269 124.8034 124.8034 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.8865 115.5044 119.6843 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.8865 119.6843 115.5044 estimate D2E/DX2 ! ! A22 A(5,6,7) 120.0 121.8699 112.8447 estimate D2E/DX2 ! ! A23 A(5,6,8) 120.0 121.8176 112.7463 estimate D2E/DX2 ! ! A24 A(7,6,8) 120.0 116.3123 107.7276 estimate D2E/DX2 ! ! A25 A(2,1,6) 108.3687 64.116 100.0 estimate D2E/DX2 ! ! A26 A(6,1,15) 52.8599 108.8215 112.3034 estimate D2E/DX2 ! ! A27 A(6,1,16) 106.7763 98.0777 111.1921 estimate D2E/DX2 ! ! A28 A(1,6,5) 81.1332 64.116 100.0 estimate D2E/DX2 ! ! A29 A(1,6,7) 126.3713 98.0777 112.3034 estimate D2E/DX2 ! ! A30 A(1,6,8) 63.9677 108.8215 111.1921 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 0.0 -1.0796 -4.838 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 180.0 179.9915 176.1929 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 179.1042 -127.175 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 0.0 0.1752 53.8559 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -54.9922 -114.6637 -95.8674 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 0.0 4.838 -179.1042 estimate D2E/DX2 ! ! D7 D(1,2,3,13) 180.0 127.175 1.0796 estimate D2E/DX2 ! ! D8 D(14,2,3,4) 125.0078 64.3054 83.0616 estimate D2E/DX2 ! ! D9 D(14,2,3,12) 180.0 -176.1929 -0.1752 estimate D2E/DX2 ! ! D10 D(14,2,3,13) 0.0 -53.8559 -179.9915 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -6.0015 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,10) 118.119 119.8963 116.9827 estimate D2E/DX2 ! ! D13 D(2,3,4,11) -136.2065 -119.305 -121.593 estimate D2E/DX2 ! ! D14 D(12,3,4,5) -121.0332 -119.8963 121.593 estimate D2E/DX2 ! ! D15 D(12,3,4,10) 3.0873 0.0 -121.4244 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 108.7618 120.7987 0.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 125.3491 119.305 -116.9827 estimate D2E/DX2 ! ! D18 D(13,3,4,10) -110.5305 -120.7987 0.0 estimate D2E/DX2 ! ! D19 D(13,3,4,11) -4.856 0.0 121.4244 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 104.4357 114.6637 95.8674 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -75.5643 -64.3054 -83.0616 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -26.5611 -4.838 -1.0796 estimate D2E/DX2 ! ! D23 D(10,4,5,9) 153.4389 176.1929 179.9915 estimate D2E/DX2 ! ! D24 D(11,4,5,6) 153.4389 -127.175 179.1042 estimate D2E/DX2 ! ! D25 D(11,4,5,9) -26.5611 53.8559 0.1752 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 26.0652 -179.1042 4.838 estimate D2E/DX2 ! ! D27 D(4,5,6,8) -153.9348 1.0796 127.175 estimate D2E/DX2 ! ! D28 D(9,5,6,7) -153.9348 -0.1752 -176.1929 estimate D2E/DX2 ! ! D29 D(9,5,6,8) 26.0652 -179.9915 -53.8559 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 57.1194 95.8674 114.6637 estimate D2E/DX2 ! ! D31 D(6,1,2,14) -122.8806 -83.0616 -64.3054 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 3.3808 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,7) -117.5223 121.593 -119.8963 estimate D2E/DX2 ! ! D34 D(2,1,6,8) 133.1265 -116.9827 119.305 estimate D2E/DX2 ! ! D35 D(15,1,6,5) 117.5484 116.9827 119.8963 estimate D2E/DX2 ! ! D36 D(15,1,6,7) -3.3547 -121.4244 0.0 estimate D2E/DX2 ! ! D37 D(15,1,6,8) -112.7059 0.0 -120.7987 estimate D2E/DX2 ! ! D38 D(16,1,6,5) -127.1883 -121.593 -119.305 estimate D2E/DX2 ! ! D39 D(16,1,6,7) 111.9086 0.0 120.7987 estimate D2E/DX2 ! ! D40 D(16,1,6,8) 2.5573 121.4244 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -101.0177 -95.8674 -114.6637 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 78.9823 83.0616 64.3054 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 0.070116 2.701948 -0.055484 2 6 0 -0.628179 1.486915 -0.055484 3 6 0 0.070116 0.271882 -0.055484 4 6 0 1.404504 0.309331 -1.733918 5 6 0 0.759837 1.513645 -2.046892 6 6 0 1.398333 2.738232 -1.808915 7 1 0 2.466958 2.790496 -1.794484 8 1 0 0.817213 3.620967 -1.641646 9 1 0 -0.223261 1.498114 -2.469004 10 1 0 2.473389 0.261470 -1.724221 11 1 0 0.827836 -0.562330 -1.504654 12 1 0 1.140113 0.269763 -0.055484 13 1 0 -0.466719 -0.653704 -0.055484 14 1 0 -1.698179 1.486915 -0.055484 15 1 0 1.140113 2.704067 -0.055484 16 1 0 -0.466719 3.627534 -0.055484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.430067 1.401400 0.000000 4 C 3.212842 2.887152 2.144560 0.000000 5 C 2.419398 2.427553 2.446099 1.401400 0.000000 6 C 2.200000 2.957544 3.304779 2.430067 1.401400 7 H 2.962569 3.781973 3.887466 2.699752 2.146700 8 H 1.979561 3.026425 3.780270 3.364574 2.146700 9 H 2.712999 2.447277 2.723012 2.145501 1.070000 10 H 3.810031 3.729092 2.925836 1.070000 2.146700 11 H 3.650993 2.901634 1.835795 1.070000 2.146700 12 H 2.657146 2.146700 1.070000 1.699591 2.378563 13 H 3.398322 2.146700 1.070000 2.691849 3.188660 14 H 2.145501 1.070000 2.145501 3.718937 3.163584 15 H 1.070000 2.146700 2.657146 2.936292 2.351047 16 H 1.070000 2.146700 3.398322 4.162822 3.152566 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 H 2.145501 3.059821 2.504717 0.000000 10 H 2.701346 2.530010 3.746459 3.058743 0.000000 11 H 3.363295 3.743282 4.185553 2.506034 1.853294 12 H 3.038839 3.337474 3.721659 3.031949 2.135972 13 H 4.249490 4.846968 4.736793 3.242633 3.502351 14 H 3.772095 4.698065 3.660231 2.828531 4.657079 15 H 1.772672 2.189089 1.860345 3.022944 3.244779 16 H 2.709944 3.511583 2.040695 3.227814 4.770671 11 12 13 14 15 11 H 0.000000 12 H 1.699997 0.000000 13 H 1.945332 1.853294 0.000000 14 H 3.560934 3.088263 2.469564 0.000000 15 H 3.587055 2.434305 3.722437 3.088263 0.000000 16 H 4.618542 3.722437 4.281238 2.469564 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529013 -1.443431 -0.308433 2 6 0 -1.378360 -0.458391 0.213320 3 6 0 -1.317483 0.854875 -0.272014 4 6 0 0.714965 1.509377 -0.072217 5 6 0 0.900115 0.289022 0.591392 6 6 0 1.550448 -0.772463 -0.052220 7 1 0 2.253986 -0.573982 -0.833590 8 1 0 1.343453 -1.781412 0.237737 9 1 0 0.543713 0.167305 1.592923 10 1 0 1.389431 1.803676 -0.848995 11 1 0 -0.100867 2.146845 0.197880 12 1 0 -0.620802 1.108349 -1.043563 13 1 0 -1.967683 1.604109 0.128971 14 1 0 -2.075730 -0.709861 0.984902 15 1 0 0.169043 -1.193966 -1.080045 16 1 0 -0.578574 -2.444997 0.064809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6475089 4.0598244 2.4638169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3990367928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.414684282 A.U. after 16 cycles Convg = 0.8500D-08 -V/T = 1.9999 ********************************************************************** 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 -- -11.17804 -11.17697 -11.17284 -11.17147 -11.16815 Alpha occ. eigenvalues -- -11.15527 -1.12170 -1.02674 -0.98302 -0.86429 Alpha occ. eigenvalues -- -0.80821 -0.73833 -0.67655 -0.63874 -0.60994 Alpha occ. eigenvalues -- -0.60343 -0.55610 -0.54397 -0.51226 -0.50725 Alpha occ. eigenvalues -- -0.44967 -0.28555 -0.23996 Alpha virt. eigenvalues -- 0.09581 0.17362 0.24666 0.26971 0.30836 Alpha virt. eigenvalues -- 0.31782 0.32757 0.34948 0.35414 0.36879 Alpha virt. eigenvalues -- 0.37746 0.41098 0.42844 0.51734 0.56172 Alpha virt. eigenvalues -- 0.56831 0.59229 0.85933 0.88265 0.97206 Alpha virt. eigenvalues -- 0.98200 0.99359 1.01812 1.02988 1.04359 Alpha virt. eigenvalues -- 1.06629 1.07305 1.13158 1.18951 1.20786 Alpha virt. eigenvalues -- 1.23011 1.25147 1.30368 1.32284 1.33322 Alpha virt. eigenvalues -- 1.34176 1.37844 1.38168 1.40513 1.43361 Alpha virt. eigenvalues -- 1.48362 1.52793 1.57822 1.65994 1.71319 Alpha virt. eigenvalues -- 1.80214 1.91386 1.95284 2.18865 2.26878 Alpha virt. eigenvalues -- 2.46490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.467091 0.461293 -0.108349 -0.022255 -0.088733 0.015124 2 C 0.461293 5.336025 0.451847 -0.026734 -0.120543 -0.021503 3 C -0.108349 0.451847 5.509244 0.009817 -0.086128 -0.017818 4 C -0.022255 -0.026734 0.009817 5.588720 0.433538 -0.123942 5 C -0.088733 -0.120543 -0.086128 0.433538 5.439373 0.444810 6 C 0.015124 -0.021503 -0.017818 -0.123942 0.444810 5.523582 7 H -0.002547 0.000408 -0.000139 0.000288 -0.051559 0.397466 8 H -0.033927 0.001590 0.000473 0.004069 -0.043433 0.387434 9 H -0.005283 -0.012348 -0.003898 -0.033946 0.413402 -0.033926 10 H -0.000124 0.000580 -0.003116 0.398048 -0.051273 0.000067 11 H 0.000677 0.001640 -0.049745 0.389642 -0.041253 0.004275 12 H 0.003142 -0.045368 0.413008 -0.074531 -0.020451 0.001386 13 H 0.002472 -0.047245 0.391336 -0.006501 0.003566 0.000006 14 H -0.032701 0.410267 -0.033754 0.000057 -0.002303 0.000010 15 H 0.412827 -0.047790 0.002980 0.002480 -0.022943 -0.062453 16 H 0.392388 -0.047287 0.002551 0.000067 0.003384 -0.004759 7 8 9 10 11 12 1 C -0.002547 -0.033927 -0.005283 -0.000124 0.000677 0.003142 2 C 0.000408 0.001590 -0.012348 0.000580 0.001640 -0.045368 3 C -0.000139 0.000473 -0.003898 -0.003116 -0.049745 0.413008 4 C 0.000288 0.004069 -0.033946 0.398048 0.389642 -0.074531 5 C -0.051559 -0.043433 0.413402 -0.051273 -0.041253 -0.020451 6 C 0.397466 0.387434 -0.033926 0.000067 0.004275 0.001386 7 H 0.442359 -0.018450 0.001487 0.001526 0.000047 0.000079 8 H -0.018450 0.463373 -0.001063 0.000049 -0.000086 -0.000061 9 H 0.001487 -0.001063 0.413871 0.001470 -0.001231 0.000665 10 H 0.001526 0.000049 0.001470 0.439245 -0.018307 -0.001572 11 H 0.000047 -0.000086 -0.001231 -0.018307 0.476794 -0.025099 12 H 0.000079 -0.000061 0.000665 -0.001572 -0.025099 0.461389 13 H 0.000000 0.000001 0.000146 0.000159 -0.002745 -0.017568 14 H -0.000002 -0.000040 0.000283 -0.000002 -0.000092 0.001551 15 H -0.001724 -0.014343 0.000723 0.000118 -0.000135 0.001715 16 H 0.000130 -0.001546 0.000121 0.000000 -0.000001 -0.000014 13 14 15 16 1 C 0.002472 -0.032701 0.412827 0.392388 2 C -0.047245 0.410267 -0.047790 -0.047287 3 C 0.391336 -0.033754 0.002980 0.002551 4 C -0.006501 0.000057 0.002480 0.000067 5 C 0.003566 -0.002303 -0.022943 0.003384 6 C 0.000006 0.000010 -0.062453 -0.004759 7 H 0.000000 -0.000002 -0.001724 0.000130 8 H 0.000001 -0.000040 -0.014343 -0.001546 9 H 0.000146 0.000283 0.000723 0.000121 10 H 0.000159 -0.000002 0.000118 0.000000 11 H -0.002745 -0.000092 -0.000135 -0.000001 12 H -0.017568 0.001551 0.001715 -0.000014 13 H 0.454769 -0.001219 0.000008 -0.000038 14 H -0.001219 0.437552 0.001553 -0.001333 15 H 0.000008 0.001553 0.459611 -0.017961 16 H -0.000038 -0.001333 -0.017961 0.456991 Mulliken atomic charges: 1 1 C -0.461094 2 C -0.294833 3 C -0.478309 4 C -0.538816 5 C -0.209453 6 C -0.509761 7 H 0.230630 8 H 0.255960 9 H 0.259526 10 H 0.233132 11 H 0.265619 12 H 0.301729 13 H 0.222855 14 H 0.220173 15 H 0.285334 16 H 0.217307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041547 2 C -0.074660 3 C 0.046275 4 C -0.040065 5 C 0.050074 6 C -0.023171 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 566.3033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4170 Y= 0.0909 Z= 0.1007 Tot= 0.4385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7924 YY= -37.0644 ZZ= -40.0182 XY= -2.5288 XZ= -5.8426 YZ= -2.0615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8341 YY= 2.8939 ZZ= -0.0598 XY= -2.5288 XZ= -5.8426 YZ= -2.0615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1510 YYY= -4.1623 ZZZ= 2.4732 XYY= -2.7521 XXY= 2.2540 XXZ= -0.1322 XZZ= 2.4807 YZZ= 0.7791 YYZ= -0.5956 XYZ= -0.1527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.5491 YYYY= -316.5674 ZZZZ= -86.5742 XXXY= -4.7612 XXXZ= -30.6367 YYYX= -11.7800 YYYZ= -11.3141 ZZZX= -8.8777 ZZZY= -3.1063 XXYY= -116.3788 XXZZ= -77.7819 YYZZ= -73.4067 XXYZ= -2.7137 YYXZ= -10.4712 ZZXY= 0.0034 N-N= 2.333990367928D+02 E-N=-1.004683681717D+03 KE= 2.314331275349D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021894306 -0.030207575 0.032875615 2 6 0.030250575 0.002993499 0.039556611 3 6 -0.024490775 0.034011673 0.041577891 4 6 -0.030295840 0.022741780 -0.052284479 5 6 0.068379018 0.000910324 -0.077430707 6 6 -0.034677393 -0.028678967 -0.041011767 7 1 0.002567491 -0.000313628 0.020707435 8 1 0.010243739 0.010961050 -0.044564156 9 1 -0.005110472 0.000884994 0.018087630 10 1 0.002700174 0.001203957 0.021531381 11 1 0.012717509 -0.016986614 -0.057981552 12 1 -0.006739317 -0.000081877 0.059923523 13 1 0.002775586 -0.004058125 -0.003614957 14 1 -0.001566384 -0.000090067 -0.005613204 15 1 -0.007485733 0.003222246 0.050102080 16 1 0.002626129 0.003487329 -0.001861346 ------------------------------------------------------------------- Cartesian Forces: Max 0.077430707 RMS 0.029078255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100351224 RMS 0.022653813 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 --- 0.00641 0.01289 0.02070 0.02148 0.02889 Eigenvalues --- 0.03115 0.03199 0.03488 0.03846 0.04364 Eigenvalues --- 0.04479 0.05054 0.06042 0.06231 0.06405 Eigenvalues --- 0.07209 0.07481 0.07815 0.08404 0.10934 Eigenvalues --- 0.11161 0.11310 0.12427 0.15089 0.15998 Eigenvalues --- 0.16000 0.18041 0.21824 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40123 0.42386 Eigenvalues --- 0.45123 0.453881000.000001000.000001000.00000 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: D16 D37 D40 D34 D13 1 0.26530 0.26025 0.25117 0.24372 0.24123 D15 D19 D36 D12 D39 1 0.24022 0.23557 0.22227 0.21615 0.21320 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02797 -0.02797 -0.01907 0.04479 2 R2 0.00170 -0.00170 0.00568 0.01289 3 R3 0.00205 -0.00205 0.00203 0.02070 4 R4 -0.03737 0.03737 0.00739 0.02148 5 R5 -0.00001 0.00001 0.01695 0.02889 6 R6 0.28466 -0.28466 -0.00818 0.03115 7 R7 -0.00194 0.00194 -0.00107 0.03199 8 R8 -0.00186 0.00186 0.02387 0.03488 9 R9 -0.02782 0.02782 -0.00162 0.03846 10 R10 -0.00172 0.00172 -0.01298 0.04364 11 R11 -0.00207 0.00207 0.00092 0.00641 12 R12 0.03723 -0.03723 0.00862 0.05054 13 R13 -0.00001 0.00001 0.01200 0.06042 14 R14 0.00192 -0.00192 0.05114 0.06231 15 R15 0.00183 -0.00183 0.03866 0.06405 16 R16 -0.28515 0.28515 -0.00821 0.07209 17 A1 0.01933 -0.01933 0.02450 0.07481 18 A2 -0.02707 0.02707 0.03078 0.07815 19 A3 0.00774 -0.00774 0.01491 0.08404 20 A4 0.00468 -0.00468 -0.00040 0.10934 21 A5 -0.00889 0.00889 0.01172 0.11161 22 A6 0.00421 -0.00421 -0.00686 0.11310 23 A7 -0.07641 0.07641 0.05018 0.12427 24 A8 0.06602 -0.06602 -0.00860 0.15089 25 A9 0.07050 -0.07050 0.00007 0.15998 26 A10 0.00667 -0.00667 0.00022 0.16000 27 A11 0.14637 -0.14637 -0.00507 0.18041 28 A12 -0.13652 0.13652 0.01727 0.21824 29 A13 -0.06718 0.06718 -0.00043 0.37229 30 A14 0.00971 -0.00971 0.00136 0.37230 31 A15 -0.01611 0.01611 0.00069 0.37230 32 A16 0.01745 -0.01745 -0.00203 0.37230 33 A17 -0.02335 0.02335 0.00077 0.37230 34 A18 0.00589 -0.00589 -0.00063 0.37230 35 A19 -0.02033 0.02033 -0.00503 0.37230 36 A20 0.01672 -0.01672 0.00098 0.37230 37 A21 0.00362 -0.00362 -0.00131 0.37230 38 A22 -0.09350 0.09350 -0.00285 0.37230 39 A23 -0.03816 0.03816 -0.00864 0.40123 40 A24 0.13165 -0.13165 -0.00012 0.42386 41 A25 0.03930 -0.03930 0.00143 0.45123 42 A26 -0.00288 0.00288 -0.02499 0.45388 43 A27 0.03346 -0.03346 0.000001000.00000 44 A28 0.03091 -0.03091 0.000001000.00000 45 A29 -0.12725 0.12725 0.000001000.00000 46 A30 0.15567 -0.15567 0.000001000.00000 47 D1 0.03316 -0.03316 0.000001000.00000 48 D2 -0.05186 0.05186 0.000001000.00000 49 D3 0.10991 -0.10991 0.000001000.00000 50 D4 0.02489 -0.02489 0.000001000.00000 51 D5 -0.03215 0.03215 0.000001000.00000 52 D6 -0.06361 0.06361 0.000001000.00000 53 D7 -0.22091 0.22091 0.000001000.00000 54 D8 0.05287 -0.05287 0.000001000.00000 55 D9 0.02141 -0.02141 0.000001000.00000 56 D10 -0.13589 0.13589 0.000001000.00000 57 D11 0.02832 -0.02832 0.000001000.00000 58 D12 -0.00314 0.00314 0.000001000.00000 59 D13 -0.00954 0.00954 0.000001000.00000 60 D14 -0.11184 0.11184 0.000001000.00000 61 D15 -0.14330 0.14330 0.000001000.00000 62 D16 -0.14970 0.14970 0.000001000.00000 63 D17 0.16718 -0.16718 0.000001000.00000 64 D18 0.13572 -0.13572 0.000001000.00000 65 D19 0.12932 -0.12932 0.000001000.00000 66 D20 -0.01831 0.01831 0.000001000.00000 67 D21 -0.01465 0.01465 0.000001000.00000 68 D22 0.00913 -0.00913 0.000001000.00000 69 D23 0.01278 -0.01278 0.000001000.00000 70 D24 -0.08183 0.08183 0.000001000.00000 71 D25 -0.07818 0.07818 0.000001000.00000 72 D26 -0.22870 0.22870 0.000001000.00000 73 D27 -0.32984 0.32984 0.000001000.00000 74 D28 -0.23236 0.23236 0.000001000.00000 75 D29 -0.33349 0.33349 0.000001000.00000 76 D30 0.04885 -0.04885 0.000001000.00000 77 D31 -0.03617 0.03617 0.000001000.00000 78 D32 0.01413 -0.01413 0.000001000.00000 79 D33 0.14207 -0.14207 0.000001000.00000 80 D34 -0.15273 0.15273 0.000001000.00000 81 D35 0.01154 -0.01154 0.000001000.00000 82 D36 0.13948 -0.13948 0.000001000.00000 83 D37 -0.15532 0.15532 0.000001000.00000 84 D38 -0.00194 0.00194 0.000001000.00000 85 D39 0.12600 -0.12600 0.000001000.00000 86 D40 -0.16880 0.16880 0.000001000.00000 87 D41 -0.07481 0.07481 0.000001000.00000 88 D42 -0.07846 0.07846 0.000001000.00000 RFO step: Lambda0=5.180844216D-02 Lambda=-7.23459750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.188 Iteration 1 RMS(Cart)= 0.05126997 RMS(Int)= 0.00239148 Iteration 2 RMS(Cart)= 0.00262696 RMS(Int)= 0.00090877 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00090876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.02163 0.00000 -0.01881 -0.01840 2.62986 R2 2.02201 -0.00748 0.00000 -0.00245 -0.00245 2.01956 R3 2.02201 0.00170 0.00000 -0.00069 -0.00069 2.02131 R4 2.64826 -0.01761 0.00000 0.01544 0.01526 2.66352 R5 2.02201 0.00157 0.00000 0.00033 0.00033 2.02234 R6 4.05263 0.10035 0.00000 -0.08037 -0.08066 3.97197 R7 2.02201 -0.00674 0.00000 -0.00043 -0.00043 2.02158 R8 2.02201 0.00212 0.00000 0.00140 0.00140 2.02341 R9 2.64826 -0.02843 0.00000 0.00975 0.00992 2.65819 R10 2.02201 0.00284 0.00000 0.00148 0.00148 2.02349 R11 2.02201 -0.00544 0.00000 -0.00009 -0.00009 2.02192 R12 2.64826 -0.03196 0.00000 -0.02415 -0.02456 2.62370 R13 2.02201 -0.00245 0.00000 -0.00051 -0.00051 2.02149 R14 2.02201 0.00283 0.00000 -0.00039 -0.00039 2.02162 R15 2.02201 -0.00349 0.00000 -0.00168 -0.00168 2.02033 R16 4.15740 0.08383 0.00000 0.20818 0.20846 4.36585 A1 2.09440 -0.00361 0.00000 -0.00907 -0.00861 2.08579 A2 2.09440 0.00624 0.00000 0.01445 0.01366 2.10805 A3 2.09440 -0.00263 0.00000 -0.00537 -0.00525 2.08915 A4 2.09836 0.01295 0.00000 0.00123 0.00060 2.09896 A5 2.09241 -0.00639 0.00000 0.00280 0.00252 2.09493 A6 2.09241 -0.00657 0.00000 -0.00403 -0.00436 2.08806 A7 1.87015 -0.01235 0.00000 0.03646 0.03655 1.90670 A8 2.09440 -0.00254 0.00000 -0.03372 -0.03572 2.05868 A9 2.09440 0.00641 0.00000 -0.03646 -0.03722 2.05717 A10 0.89927 0.04994 0.00000 0.02569 0.02773 0.92700 A11 1.90422 -0.00902 0.00000 -0.08120 -0.08235 1.82187 A12 2.09440 -0.00388 0.00000 0.07019 0.07121 2.16560 A13 1.47421 0.01888 0.00000 0.04539 0.04555 1.51976 A14 2.23153 -0.03667 0.00000 -0.02347 -0.02396 2.20757 A15 1.02715 0.04325 0.00000 0.03431 0.03468 1.06183 A16 2.09440 -0.00242 0.00000 -0.01076 -0.01051 2.08389 A17 2.09440 0.02133 0.00000 0.01830 0.01586 2.11025 A18 2.09440 -0.01892 0.00000 -0.00754 -0.00752 2.08687 A19 2.09836 0.00868 0.00000 0.01268 0.01297 2.11133 A20 2.09241 -0.00400 0.00000 -0.00959 -0.00974 2.08267 A21 2.09241 -0.00468 0.00000 -0.00310 -0.00326 2.08916 A22 2.09440 -0.00636 0.00000 0.04661 0.04483 2.13922 A23 2.09440 0.01889 0.00000 0.02550 0.02330 2.11770 A24 2.09440 -0.01253 0.00000 -0.07212 -0.06857 2.02582 A25 1.89139 -0.01531 0.00000 -0.02455 -0.02397 1.86742 A26 0.92258 0.04293 0.00000 0.02596 0.02560 0.94818 A27 1.86360 -0.00495 0.00000 -0.02042 -0.02043 1.84317 A28 1.41604 0.02771 0.00000 -0.00191 -0.00236 1.41368 A29 2.20559 -0.03564 0.00000 0.04872 0.04675 2.25234 A30 1.11645 0.02796 0.00000 -0.06359 -0.06094 1.05550 D1 0.00000 -0.02936 0.00000 -0.03965 -0.03984 -0.03984 D2 3.14159 -0.02107 0.00000 0.01399 0.01387 -3.12773 D3 3.14159 -0.00299 0.00000 -0.06085 -0.06112 3.08047 D4 0.00000 0.00530 0.00000 -0.00721 -0.00742 -0.00742 D5 -0.95979 -0.01674 0.00000 0.01087 0.01106 -0.94873 D6 0.00000 0.03497 0.00000 0.05929 0.05819 0.05819 D7 3.14159 0.00220 0.00000 0.11897 0.11881 -3.02278 D8 2.18180 -0.02503 0.00000 -0.04277 -0.04243 2.13937 D9 3.14159 0.02668 0.00000 0.00565 0.00470 -3.13689 D10 0.00000 -0.00608 0.00000 0.06533 0.06532 0.06532 D11 -0.10475 0.00025 0.00000 -0.01568 -0.01541 -0.12015 D12 2.06156 -0.00149 0.00000 0.00002 -0.00009 2.06147 D13 -2.37725 0.01593 0.00000 0.02147 0.02075 -2.35651 D14 -2.11243 -0.00403 0.00000 0.05492 0.05454 -2.05788 D15 0.05388 -0.00578 0.00000 0.07062 0.06986 0.12374 D16 1.89825 0.01164 0.00000 0.09208 0.09070 1.98895 D17 2.18775 -0.00707 0.00000 -0.09368 -0.09277 2.09498 D18 -1.92912 -0.00881 0.00000 -0.07798 -0.07745 -2.00658 D19 -0.08475 0.00861 0.00000 -0.05652 -0.05662 -0.14137 D20 1.82275 -0.03771 0.00000 -0.01328 -0.01385 1.80890 D21 -1.31885 -0.02600 0.00000 -0.00563 -0.00612 -1.32497 D22 -0.46358 -0.00516 0.00000 -0.01167 -0.01198 -0.47555 D23 2.67801 0.00654 0.00000 -0.00403 -0.00425 2.67376 D24 2.67801 0.02179 0.00000 0.05886 0.05911 2.73713 D25 -0.46358 0.03349 0.00000 0.06651 0.06684 -0.39674 D26 0.45492 0.00369 0.00000 0.12575 0.12597 0.58089 D27 -2.68667 -0.01772 0.00000 0.15963 0.15946 -2.52721 D28 -2.68667 -0.00801 0.00000 0.11810 0.11821 -2.56846 D29 0.45492 -0.02943 0.00000 0.15199 0.15170 0.60663 D30 0.99692 0.01290 0.00000 -0.02147 -0.02186 0.97506 D31 -2.14467 0.02119 0.00000 0.03216 0.03185 -2.11282 D32 0.05901 0.00135 0.00000 -0.00527 -0.00543 0.05358 D33 -2.05115 -0.00256 0.00000 -0.07557 -0.07658 -2.12773 D34 2.32350 -0.01292 0.00000 0.06728 0.06904 2.39254 D35 2.05161 0.00828 0.00000 0.00069 0.00024 2.05185 D36 -0.05855 0.00437 0.00000 -0.06960 -0.07091 -0.12946 D37 -1.96709 -0.00599 0.00000 0.07324 0.07472 -1.89237 D38 -2.21985 0.00739 0.00000 0.00753 0.00683 -2.21303 D39 1.95317 0.00349 0.00000 -0.06277 -0.06432 1.88885 D40 0.04463 -0.00688 0.00000 0.08007 0.08130 0.12594 D41 -1.76309 0.03047 0.00000 0.05820 0.05811 -1.70499 D42 1.37850 0.01877 0.00000 0.05056 0.05035 1.42885 Item Value Threshold Converged? Maximum Force 0.100351 0.000450 NO RMS Force 0.022654 0.000300 NO Maximum Displacement 0.246192 0.001800 NO RMS Displacement 0.052068 0.001200 NO Predicted change in Energy=-1.117582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047430 2.702135 -0.002056 2 6 0 -0.631147 1.487138 -0.007973 3 6 0 0.084902 0.273851 -0.050663 4 6 0 1.389880 0.297126 -1.698199 5 6 0 0.776764 1.505686 -2.075213 6 6 0 1.410339 2.723499 -1.867413 7 1 0 2.472526 2.837219 -1.924763 8 1 0 0.857107 3.601103 -1.609057 9 1 0 -0.194961 1.483213 -2.521940 10 1 0 2.458505 0.237872 -1.664881 11 1 0 0.806291 -0.579191 -1.507688 12 1 0 1.153283 0.320857 -0.022948 13 1 0 -0.472988 -0.632761 -0.165978 14 1 0 -1.700984 1.471290 -0.029812 15 1 0 1.116079 2.708151 0.006924 16 1 0 -0.487556 3.628058 -0.025943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391661 0.000000 3 C 2.429060 1.409473 0.000000 4 C 3.234678 2.890942 2.101877 0.000000 5 C 2.502278 2.501207 2.468784 1.406651 0.000000 6 C 2.310310 3.025521 3.325379 2.432352 1.388404 7 H 3.097764 3.889678 3.972891 2.770474 2.161302 8 H 2.011509 3.040924 3.754397 3.347843 2.148145 9 H 2.809687 2.551529 2.765518 2.144078 1.069728 10 H 3.827644 3.721822 2.870711 1.070784 2.145688 11 H 3.689160 2.930032 1.836030 1.069955 2.160942 12 H 2.625611 2.131813 1.069773 1.692042 2.399454 13 H 3.379237 2.131655 1.070740 2.585086 3.127302 14 H 2.138388 1.070177 2.150275 3.703460 3.213111 15 H 1.068703 2.131642 2.644326 2.965713 2.428240 16 H 1.069633 2.145806 3.402797 4.173286 3.209747 6 7 8 9 10 6 C 0.000000 7 H 1.069796 0.000000 8 H 1.069113 1.814599 0.000000 9 H 2.131596 3.050482 2.534888 0.000000 10 H 2.705183 2.612344 3.725441 3.053899 0.000000 11 H 3.376691 3.823892 4.181831 2.506935 1.849895 12 H 3.039872 3.418974 3.655608 3.068190 2.099150 13 H 4.207884 4.879564 4.666608 3.178868 3.405636 14 H 3.824283 4.782760 3.684283 2.911863 4.636390 15 H 1.897357 2.363900 1.864356 3.100718 3.270981 16 H 2.794861 3.604585 2.077281 3.303933 4.781083 11 12 13 14 15 11 H 0.000000 12 H 1.770577 0.000000 13 H 1.854619 1.890662 0.000000 14 H 3.560199 3.077398 2.439989 0.000000 15 H 3.632718 2.387771 3.703610 3.076853 0.000000 16 H 4.644412 3.691875 4.263145 2.474686 1.849042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745281 -1.388755 -0.304744 2 6 0 -1.449110 -0.306261 0.214440 3 6 0 -1.203799 0.996303 -0.264895 4 6 0 0.848916 1.418623 -0.103984 5 6 0 0.972469 0.198453 0.584920 6 6 0 1.501968 -0.923504 -0.038386 7 1 0 2.269953 -0.861386 -0.780548 8 1 0 1.137613 -1.904660 0.179740 9 1 0 0.646256 0.135469 1.601746 10 1 0 1.519043 1.637358 -0.910001 11 1 0 0.138942 2.156081 0.207299 12 1 0 -0.507125 1.112024 -1.068430 13 1 0 -1.683330 1.812381 0.235657 14 1 0 -2.144322 -0.453510 1.014613 15 1 0 -0.043706 -1.230193 -1.095173 16 1 0 -0.884303 -2.372716 0.090994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6437503 3.9297819 2.4170639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0470059431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.428817574 A.U. after 17 cycles Convg = 0.2715D-08 -V/T = 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027378724 -0.037902277 0.032179856 2 6 0.029097003 0.022895923 0.028256979 3 6 -0.016947231 0.033700595 0.026355478 4 6 -0.031408793 0.011240053 -0.043511480 5 6 0.056594807 0.012909025 -0.065417982 6 6 -0.023397644 -0.024328912 -0.033632246 7 1 0.006321500 -0.007603819 0.022737597 8 1 0.000842277 0.010570266 -0.045261440 9 1 -0.009360711 0.001134732 0.021558438 10 1 0.001698085 0.001085597 0.021624126 11 1 0.015885443 -0.015863427 -0.058621177 12 1 -0.002593285 -0.009030306 0.058783921 13 1 0.007940918 -0.005111053 0.002960885 14 1 -0.001692308 -0.000298702 -0.004979333 15 1 -0.006888671 0.003495029 0.036865659 16 1 0.001287335 0.003107275 0.000100719 ------------------------------------------------------------------- Cartesian Forces: Max 0.065417982 RMS 0.026329430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082719922 RMS 0.020051766 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 --- 0.00243 0.00709 0.01551 0.02117 0.02335 Eigenvalues --- 0.02474 0.03100 0.03309 0.03634 0.03829 Eigenvalues --- 0.04392 0.05222 0.05405 0.06088 0.06684 Eigenvalues --- 0.07442 0.07443 0.08521 0.09275 0.10494 Eigenvalues --- 0.10889 0.11124 0.13020 0.15030 0.15972 Eigenvalues --- 0.16000 0.18101 0.21837 0.37226 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.40268 0.42569 Eigenvalues --- 0.44671 0.453931000.000001000.000001000.00000 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: D7 D10 R6 D6 D17 1 0.33411 0.32127 -0.28430 0.25506 -0.24807 D9 D18 D19 D24 D29 1 0.24222 -0.24007 -0.22214 0.20763 0.17685 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04957 -0.04957 -0.03650 0.02335 2 R2 0.00146 -0.00146 -0.00008 0.00709 3 R3 0.00180 -0.00180 0.00157 0.01551 4 R4 -0.02251 0.02251 0.00975 0.02117 5 R5 -0.00008 0.00008 -0.01241 0.00243 6 R6 0.28391 -0.28391 0.00118 0.02474 7 R7 -0.00191 0.00191 0.00828 0.03100 8 R8 -0.00184 0.00184 -0.00109 0.03309 9 R9 -0.02783 0.02783 0.02328 0.03634 10 R10 -0.00170 0.00170 -0.00382 0.03829 11 R11 -0.00204 0.00204 -0.01822 0.04392 12 R12 0.00552 -0.00552 0.00581 0.05222 13 R13 -0.00009 0.00009 -0.00034 0.05405 14 R14 0.00168 -0.00168 0.01081 0.06088 15 R15 0.00158 -0.00158 0.03636 0.06684 16 R16 -0.28979 0.28979 -0.00467 0.07442 17 A1 0.03731 -0.03731 -0.00579 0.07443 18 A2 -0.03994 0.03994 0.01050 0.08521 19 A3 0.00424 -0.00424 0.04093 0.09275 20 A4 0.01687 -0.01687 0.00245 0.10494 21 A5 -0.01073 0.01073 -0.00781 0.10889 22 A6 -0.00554 0.00554 -0.02052 0.11124 23 A7 -0.07766 0.07766 0.04976 0.13020 24 A8 0.05653 -0.05653 -0.01131 0.15030 25 A9 0.11090 -0.11090 0.00044 0.15972 26 A10 0.12037 -0.12037 0.00090 0.16000 27 A11 -0.10160 0.10160 -0.00477 0.18101 28 A12 -0.16768 0.16768 0.01578 0.21837 29 A13 -0.02540 0.02540 -0.00366 0.37226 30 A14 0.00310 -0.00310 -0.00267 0.37229 31 A15 -0.04857 0.04857 0.00022 0.37230 32 A16 0.02614 -0.02614 0.00018 0.37230 33 A17 -0.03392 0.03392 0.00005 0.37230 34 A18 0.01188 -0.01188 0.00008 0.37230 35 A19 0.02331 -0.02331 0.00023 0.37230 36 A20 -0.00577 0.00577 0.00005 0.37230 37 A21 -0.01753 0.01753 0.00006 0.37230 38 A22 -0.07150 0.07150 -0.00323 0.37239 39 A23 -0.03626 0.03626 0.00546 0.40268 40 A24 0.10988 -0.10988 -0.00242 0.42569 41 A25 0.10503 -0.10503 -0.01001 0.44671 42 A26 -0.05153 0.05153 -0.02137 0.45393 43 A27 0.02471 -0.02471 0.000001000.00000 44 A28 0.00742 -0.00742 0.000001000.00000 45 A29 -0.11885 0.11885 0.000001000.00000 46 A30 0.15044 -0.15044 0.000001000.00000 47 D1 -0.02071 0.02071 0.000001000.00000 48 D2 -0.03354 0.03354 0.000001000.00000 49 D3 0.06754 -0.06754 0.000001000.00000 50 D4 0.05471 -0.05471 0.000001000.00000 51 D5 0.07805 -0.07805 0.000001000.00000 52 D6 0.18741 -0.18741 0.000001000.00000 53 D7 0.19798 -0.19798 0.000001000.00000 54 D8 0.09068 -0.09068 0.000001000.00000 55 D9 0.20003 -0.20003 0.000001000.00000 56 D10 0.21061 -0.21061 0.000001000.00000 57 D11 0.01741 -0.01741 0.000001000.00000 58 D12 0.03141 -0.03141 0.000001000.00000 59 D13 0.01637 -0.01637 0.000001000.00000 60 D14 -0.11575 0.11575 0.000001000.00000 61 D15 -0.10175 0.10175 0.000001000.00000 62 D16 -0.11680 0.11680 0.000001000.00000 63 D17 0.04226 -0.04226 0.000001000.00000 64 D18 0.05626 -0.05626 0.000001000.00000 65 D19 0.04122 -0.04122 0.000001000.00000 66 D20 0.00108 -0.00108 0.000001000.00000 67 D21 -0.00031 0.00031 0.000001000.00000 68 D22 0.00411 -0.00411 0.000001000.00000 69 D23 0.00273 -0.00273 0.000001000.00000 70 D24 -0.06336 0.06336 0.000001000.00000 71 D25 -0.06474 0.06474 0.000001000.00000 72 D26 -0.22604 0.22604 0.000001000.00000 73 D27 -0.30719 0.30719 0.000001000.00000 74 D28 -0.22461 0.22461 0.000001000.00000 75 D29 -0.30575 0.30575 0.000001000.00000 76 D30 -0.02957 0.02957 0.000001000.00000 77 D31 -0.04241 0.04241 0.000001000.00000 78 D32 0.02817 -0.02817 0.000001000.00000 79 D33 0.16200 -0.16200 0.000001000.00000 80 D34 -0.14437 0.14437 0.000001000.00000 81 D35 0.00542 -0.00542 0.000001000.00000 82 D36 0.13925 -0.13925 0.000001000.00000 83 D37 -0.16712 0.16712 0.000001000.00000 84 D38 -0.00393 0.00393 0.000001000.00000 85 D39 0.12990 -0.12990 0.000001000.00000 86 D40 -0.17647 0.17647 0.000001000.00000 87 D41 -0.05979 0.05979 0.000001000.00000 88 D42 -0.05835 0.05835 0.000001000.00000 RFO step: Lambda0=5.000030323D-02 Lambda=-5.71761485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.04893483 RMS(Int)= 0.00301716 Iteration 2 RMS(Cart)= 0.00400549 RMS(Int)= 0.00075462 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00075461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62986 -0.03335 0.00000 -0.03476 -0.03458 2.59528 R2 2.01956 -0.00656 0.00000 -0.00302 -0.00302 2.01654 R3 2.02131 0.00204 0.00000 -0.00004 -0.00004 2.02127 R4 2.66352 -0.00438 0.00000 0.00829 0.00806 2.67158 R5 2.02234 0.00180 0.00000 0.00071 0.00071 2.02305 R6 3.97197 0.08272 0.00000 -0.03641 -0.03642 3.93555 R7 2.02158 -0.00146 0.00000 0.00064 0.00064 2.02222 R8 2.02341 -0.00013 0.00000 0.00065 0.00065 2.02406 R9 2.65819 -0.01516 0.00000 0.00964 0.00995 2.66813 R10 2.02349 0.00231 0.00000 0.00159 0.00159 2.02508 R11 2.02192 -0.00611 0.00000 -0.00136 -0.00136 2.02056 R12 2.62370 -0.03235 0.00000 -0.01106 -0.01127 2.61243 R13 2.02149 -0.00052 0.00000 -0.00004 -0.00004 2.02145 R14 2.02162 0.00425 0.00000 0.00088 0.00088 2.02251 R15 2.02033 -0.00270 0.00000 -0.00166 -0.00166 2.01867 R16 4.36585 0.07089 0.00000 0.22618 0.22617 4.59202 A1 2.08579 -0.00296 0.00000 -0.01613 -0.01453 2.07125 A2 2.10805 0.00502 0.00000 0.01944 0.01772 2.12577 A3 2.08915 -0.00169 0.00000 -0.00367 -0.00373 2.08541 A4 2.09896 0.01267 0.00000 -0.00318 -0.00269 2.09627 A5 2.09493 -0.00614 0.00000 0.00257 0.00232 2.09725 A6 2.08806 -0.00678 0.00000 -0.00008 -0.00043 2.08763 A7 1.90670 -0.01157 0.00000 0.02956 0.02924 1.93594 A8 2.05868 -0.00192 0.00000 -0.02132 -0.02163 2.03705 A9 2.05717 0.00691 0.00000 -0.04753 -0.04857 2.00861 A10 0.92700 0.04929 0.00000 -0.00812 -0.00651 0.92049 A11 1.82187 -0.00859 0.00000 0.05191 0.05241 1.87429 A12 2.16560 -0.00296 0.00000 0.07218 0.07193 2.23753 A13 1.51976 0.01472 0.00000 0.02534 0.02567 1.54543 A14 2.20757 -0.03355 0.00000 -0.03155 -0.03191 2.17567 A15 1.06183 0.04344 0.00000 0.07141 0.07110 1.13293 A16 2.08389 -0.00070 0.00000 -0.01690 -0.01722 2.06667 A17 2.11025 0.01661 0.00000 0.02537 0.02269 2.13294 A18 2.08687 -0.01755 0.00000 -0.01272 -0.01184 2.07503 A19 2.11133 0.00625 0.00000 -0.00906 -0.00953 2.10180 A20 2.08267 -0.00359 0.00000 0.00138 0.00156 2.08424 A21 2.08916 -0.00272 0.00000 0.00759 0.00779 2.09694 A22 2.13922 -0.00561 0.00000 0.02898 0.02750 2.16672 A23 2.11770 0.01642 0.00000 0.02456 0.02407 2.14176 A24 2.02582 -0.01034 0.00000 -0.05376 -0.05180 1.97402 A25 1.86742 -0.01300 0.00000 -0.05939 -0.05923 1.80819 A26 0.94818 0.03307 0.00000 0.05751 0.05721 1.00539 A27 1.84317 -0.00294 0.00000 -0.01440 -0.01405 1.82912 A28 1.41368 0.02205 0.00000 0.01576 0.01534 1.42902 A29 2.25234 -0.03068 0.00000 0.02861 0.02693 2.27927 A30 1.05550 0.02343 0.00000 -0.04398 -0.04253 1.01297 D1 -0.03984 -0.02085 0.00000 -0.01225 -0.01240 -0.05224 D2 -3.12773 -0.01524 0.00000 0.00277 0.00270 -3.12503 D3 3.08047 -0.00088 0.00000 -0.03233 -0.03289 3.04758 D4 -0.00742 0.00473 0.00000 -0.01730 -0.01779 -0.02520 D5 -0.94873 -0.01750 0.00000 -0.05803 -0.05903 -1.00776 D6 0.05819 0.03357 0.00000 -0.05686 -0.05756 0.00063 D7 -3.02278 -0.00168 0.00000 -0.11754 -0.11700 -3.13978 D8 2.13937 -0.02307 0.00000 -0.07292 -0.07397 2.06540 D9 -3.13689 0.02800 0.00000 -0.07175 -0.07250 3.07379 D10 0.06532 -0.00725 0.00000 -0.13242 -0.13193 -0.06662 D11 -0.12015 0.00276 0.00000 -0.00098 -0.00074 -0.12089 D12 2.06147 -0.00067 0.00000 -0.01576 -0.01589 2.04558 D13 -2.35651 0.01487 0.00000 0.02220 0.02058 -2.33593 D14 -2.05788 -0.00679 0.00000 0.04623 0.04691 -2.01097 D15 0.12374 -0.01023 0.00000 0.03146 0.03176 0.15550 D16 1.98895 0.00532 0.00000 0.06941 0.06823 2.05718 D17 2.09498 -0.00104 0.00000 -0.00855 -0.00739 2.08759 D18 -2.00658 -0.00447 0.00000 -0.02332 -0.02255 -2.02912 D19 -0.14137 0.01107 0.00000 0.01463 0.01393 -0.12745 D20 1.80890 -0.03310 0.00000 -0.03515 -0.03548 1.77342 D21 -1.32497 -0.02400 0.00000 -0.02088 -0.02126 -1.34623 D22 -0.47555 -0.00211 0.00000 -0.00725 -0.00726 -0.48281 D23 2.67376 0.00698 0.00000 0.00702 0.00696 2.68072 D24 2.73713 0.02527 0.00000 0.06269 0.06343 2.80056 D25 -0.39674 0.03436 0.00000 0.07696 0.07765 -0.31909 D26 0.58089 -0.00110 0.00000 0.10793 0.10810 0.68899 D27 -2.52721 -0.01861 0.00000 0.11710 0.11712 -2.41009 D28 -2.56846 -0.01024 0.00000 0.09358 0.09375 -2.47471 D29 0.60663 -0.02774 0.00000 0.10276 0.10277 0.70940 D30 0.97506 0.01093 0.00000 0.02540 0.02456 0.99963 D31 -2.11282 0.01654 0.00000 0.04043 0.03967 -2.07315 D32 0.05358 0.00273 0.00000 -0.00925 -0.00899 0.04459 D33 -2.12773 0.00234 0.00000 -0.07268 -0.07276 -2.20049 D34 2.39254 -0.01330 0.00000 0.04361 0.04486 2.43740 D35 2.05185 0.00782 0.00000 0.00997 0.00929 2.06114 D36 -0.12946 0.00743 0.00000 -0.05345 -0.05448 -0.18393 D37 -1.89237 -0.00821 0.00000 0.06284 0.06314 -1.82923 D38 -2.21303 0.00654 0.00000 0.01299 0.01212 -2.20091 D39 1.88885 0.00615 0.00000 -0.05044 -0.05165 1.83720 D40 0.12594 -0.00949 0.00000 0.06586 0.06597 0.19191 D41 -1.70499 0.02311 0.00000 0.05141 0.05147 -1.65352 D42 1.42885 0.01398 0.00000 0.03706 0.03712 1.46597 Item Value Threshold Converged? Maximum Force 0.082720 0.000450 NO RMS Force 0.020052 0.000300 NO Maximum Displacement 0.223030 0.001800 NO RMS Displacement 0.051199 0.001200 NO Predicted change in Energy=-1.512795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016659 2.701793 0.070621 2 6 0 -0.637273 1.495944 0.004053 3 6 0 0.100507 0.291461 -0.055588 4 6 0 1.382392 0.285059 -1.696923 5 6 0 0.784887 1.491328 -2.122839 6 6 0 1.421332 2.700348 -1.912247 7 1 0 2.475575 2.850843 -2.018955 8 1 0 0.903736 3.576224 -1.586582 9 1 0 -0.175667 1.464574 -2.592832 10 1 0 2.451267 0.239512 -1.635171 11 1 0 0.818240 -0.612665 -1.558776 12 1 0 1.166936 0.379527 -0.045104 13 1 0 -0.489986 -0.600664 -0.107127 14 1 0 -1.705087 1.466260 -0.066496 15 1 0 1.082379 2.704011 0.124946 16 1 0 -0.510427 3.631691 0.031417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373365 0.000000 3 C 2.415090 1.413738 0.000000 4 C 3.290903 2.904928 2.082606 0.000000 5 C 2.620433 2.558560 2.486279 1.411915 0.000000 6 C 2.429995 3.059518 3.315795 2.425181 1.382440 7 H 3.230296 3.951979 4.005770 2.807491 2.171980 8 H 2.073128 3.038486 3.711979 3.327620 2.156035 9 H 2.943074 2.637778 2.808927 2.149758 1.069708 10 H 3.860036 3.715475 2.832641 1.071626 2.140487 11 H 3.779299 3.001197 1.895299 1.069234 2.178548 12 H 2.594118 2.122257 1.070111 1.668487 2.387268 13 H 3.345819 2.104713 1.071086 2.611083 3.172512 14 H 2.123618 1.070554 2.154169 3.685927 3.229420 15 H 1.067106 2.105052 2.610950 3.043114 2.571311 16 H 1.069610 2.139685 3.396755 4.215431 3.301486 6 7 8 9 10 6 C 0.000000 7 H 1.070264 0.000000 8 H 1.068233 1.784321 0.000000 9 H 2.130901 3.046336 2.576182 0.000000 10 H 2.682024 2.639495 3.678432 3.052651 0.000000 11 H 3.385960 3.867094 4.189854 2.524291 1.843589 12 H 2.989507 3.422868 3.558694 3.077471 2.048761 13 H 4.219985 4.935842 4.645174 3.246957 3.419325 14 H 3.834615 4.817376 3.683554 2.953219 4.608789 15 H 2.065202 2.561029 1.929248 3.241173 3.323496 16 H 2.894291 3.705395 2.149617 3.419816 4.801669 11 12 13 14 15 11 H 0.000000 12 H 1.843160 0.000000 13 H 1.954196 1.926139 0.000000 14 H 3.593885 3.070825 2.397978 0.000000 15 H 3.728945 2.332229 3.667024 3.055919 0.000000 16 H 4.723201 3.660051 4.234671 2.475054 1.845634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052541 1.248190 -0.302774 2 6 0 1.488165 0.064366 0.240293 3 6 0 1.006491 -1.166121 -0.262248 4 6 0 -1.069855 -1.261040 -0.131776 5 6 0 -1.044216 -0.046679 0.588066 6 6 0 -1.360720 1.144790 -0.037528 7 1 0 -2.145723 1.255749 -0.756502 8 1 0 -0.811953 2.046507 0.126426 9 1 0 -0.757761 -0.052763 1.618687 10 1 0 -1.730174 -1.341914 -0.971907 11 1 0 -0.553978 -2.134644 0.205787 12 1 0 0.303711 -1.114803 -1.067607 13 1 0 1.397785 -2.038316 0.220856 14 1 0 2.144446 0.069808 1.086078 15 1 0 0.386704 1.214945 -1.136003 16 1 0 1.332508 2.194400 0.109986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6505424 3.7761962 2.3731576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5959268249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.444046270 A.U. after 17 cycles Convg = 0.8557D-08 -V/T = 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023330678 -0.031125791 0.019334910 2 6 0.024204522 0.026516497 0.022866583 3 6 -0.014380018 0.031153059 0.018076937 4 6 -0.034507504 0.002509583 -0.040403401 5 6 0.049935557 0.019478119 -0.051358960 6 6 -0.016849300 -0.018024508 -0.024189115 7 1 0.009244389 -0.013437496 0.023389846 8 1 -0.007412780 0.010510887 -0.042806104 9 1 -0.012307174 0.001037307 0.023771567 10 1 0.000798051 0.000735857 0.021367794 11 1 0.014694549 -0.014064042 -0.053069668 12 1 -0.000013418 -0.012562889 0.060930471 13 1 0.015329203 -0.009064363 -0.001299318 14 1 -0.001767802 -0.000865917 -0.002459059 15 1 -0.004055227 0.004451821 0.024512892 16 1 0.000417627 0.002751877 0.001334624 ------------------------------------------------------------------- Cartesian Forces: Max 0.060930471 RMS 0.023628723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064849426 RMS 0.017242585 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00217 0.00405 0.01251 0.01578 0.02116 Eigenvalues --- 0.02911 0.03013 0.03281 0.03667 0.03930 Eigenvalues --- 0.04625 0.05342 0.05798 0.06344 0.06931 Eigenvalues --- 0.07569 0.07781 0.08539 0.09122 0.10418 Eigenvalues --- 0.10852 0.11034 0.13266 0.14915 0.15955 Eigenvalues --- 0.15995 0.18020 0.21817 0.37220 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.40368 0.42574 Eigenvalues --- 0.44493 0.454361000.000001000.000001000.00000 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: D29 D27 R16 D28 D26 1 0.33370 0.33263 0.27290 0.25798 0.25691 R6 D40 D37 D33 D34 1 -0.25571 0.19429 0.18916 -0.18308 0.17441 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02437 -0.02437 -0.00928 0.00217 2 R2 0.00080 -0.00080 -0.00535 0.00405 3 R3 0.00132 -0.00132 0.00258 0.01251 4 R4 -0.02345 0.02345 -0.01157 0.01578 5 R5 -0.00042 0.00042 0.00908 0.02116 6 R6 0.25571 -0.25571 0.01448 0.02911 7 R7 -0.00245 0.00245 -0.00028 0.03013 8 R8 -0.00237 0.00237 -0.00305 0.03281 9 R9 -0.03989 0.03989 0.00895 0.03667 10 R10 -0.00218 0.00218 -0.00494 0.03930 11 R11 -0.00266 0.00266 -0.01687 0.04625 12 R12 0.03419 -0.03419 0.00163 0.05342 13 R13 -0.00048 0.00048 0.02694 0.05798 14 R14 0.00126 -0.00126 -0.01196 0.06344 15 R15 0.00098 -0.00098 0.02652 0.06931 16 R16 -0.27290 0.27290 -0.00669 0.07569 17 A1 0.01355 -0.01355 -0.00680 0.07781 18 A2 -0.01480 0.01480 0.01580 0.08539 19 A3 0.00344 -0.00344 0.02480 0.09122 20 A4 0.01027 -0.01027 -0.00811 0.10418 21 A5 -0.01160 0.01160 0.02540 0.10852 22 A6 0.00120 -0.00120 0.00010 0.11034 23 A7 -0.06297 0.06297 -0.04039 0.13266 24 A8 0.05794 -0.05794 -0.00949 0.14915 25 A9 0.05424 -0.05424 0.00026 0.15955 26 A10 -0.14798 0.14798 0.00011 0.15995 27 A11 0.10091 -0.10091 -0.00434 0.18020 28 A12 -0.11225 0.11225 0.01431 0.21817 29 A13 -0.05268 0.05268 0.00113 0.37220 30 A14 0.01458 -0.01458 0.00077 0.37229 31 A15 -0.04269 0.04269 0.00276 0.37229 32 A16 0.01103 -0.01103 0.00000 0.37230 33 A17 -0.01033 0.01033 0.00000 0.37230 34 A18 0.01159 -0.01159 0.00000 0.37230 35 A19 -0.01313 0.01313 0.00000 0.37230 36 A20 0.01235 -0.01235 0.00000 0.37230 37 A21 0.00076 -0.00076 0.00042 0.37230 38 A22 -0.08101 0.08101 -0.00239 0.37253 39 A23 -0.04068 0.04068 -0.00589 0.40368 40 A24 0.12404 -0.12404 -0.00341 0.42574 41 A25 0.05354 -0.05354 0.01221 0.44493 42 A26 -0.01889 0.01889 -0.01620 0.45436 43 A27 0.01639 -0.01639 0.000001000.00000 44 A28 0.03036 -0.03036 0.000001000.00000 45 A29 -0.13330 0.13330 0.000001000.00000 46 A30 0.12924 -0.12924 0.000001000.00000 47 D1 -0.00179 0.00179 0.000001000.00000 48 D2 0.00039 -0.00039 0.000001000.00000 49 D3 0.05942 -0.05942 0.000001000.00000 50 D4 0.06160 -0.06160 0.000001000.00000 51 D5 0.01071 -0.01071 0.000001000.00000 52 D6 -0.17062 0.17062 0.000001000.00000 53 D7 -0.11424 0.11424 0.000001000.00000 54 D8 0.00804 -0.00804 0.000001000.00000 55 D9 -0.17330 0.17330 0.000001000.00000 56 D10 -0.11692 0.11692 0.000001000.00000 57 D11 0.02226 -0.02226 0.000001000.00000 58 D12 -0.00019 0.00019 0.000001000.00000 59 D13 -0.01388 0.01388 0.000001000.00000 60 D14 -0.07118 0.07118 0.000001000.00000 61 D15 -0.09364 0.09364 0.000001000.00000 62 D16 -0.10732 0.10732 0.000001000.00000 63 D17 0.11990 -0.11990 0.000001000.00000 64 D18 0.09745 -0.09745 0.000001000.00000 65 D19 0.08376 -0.08376 0.000001000.00000 66 D20 -0.01848 0.01848 0.000001000.00000 67 D21 -0.01727 0.01727 0.000001000.00000 68 D22 -0.00490 0.00490 0.000001000.00000 69 D23 -0.00369 0.00369 0.000001000.00000 70 D24 -0.10723 0.10723 0.000001000.00000 71 D25 -0.10602 0.10602 0.000001000.00000 72 D26 -0.25691 0.25691 0.000001000.00000 73 D27 -0.33263 0.33263 0.000001000.00000 74 D28 -0.25798 0.25798 0.000001000.00000 75 D29 -0.33370 0.33370 0.000001000.00000 76 D30 0.00253 -0.00253 0.000001000.00000 77 D31 0.00471 -0.00471 0.000001000.00000 78 D32 0.03180 -0.03180 0.000001000.00000 79 D33 0.18308 -0.18308 0.000001000.00000 80 D34 -0.17441 0.17441 0.000001000.00000 81 D35 0.01706 -0.01706 0.000001000.00000 82 D36 0.16833 -0.16833 0.000001000.00000 83 D37 -0.18916 0.18916 0.000001000.00000 84 D38 0.01192 -0.01192 0.000001000.00000 85 D39 0.16320 -0.16320 0.000001000.00000 86 D40 -0.19429 0.19429 0.000001000.00000 87 D41 -0.07172 0.07172 0.000001000.00000 88 D42 -0.07279 0.07279 0.000001000.00000 RFO step: Lambda0=1.042359217D-02 Lambda=-4.80412745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.05611894 RMS(Int)= 0.00276474 Iteration 2 RMS(Cart)= 0.00242533 RMS(Int)= 0.00120717 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00120717 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59528 -0.02811 0.00000 -0.02170 -0.02119 2.57409 R2 2.01654 -0.00279 0.00000 -0.00153 -0.00153 2.01501 R3 2.02127 0.00214 0.00000 0.00040 0.00040 2.02167 R4 2.67158 0.00511 0.00000 0.01219 0.01172 2.68329 R5 2.02305 0.00195 0.00000 0.00109 0.00109 2.02414 R6 3.93555 0.06485 0.00000 -0.01917 -0.01969 3.91586 R7 2.02222 -0.00045 0.00000 0.00114 0.00114 2.02335 R8 2.02406 -0.00084 0.00000 0.00058 0.00058 2.02464 R9 2.66813 -0.00804 0.00000 0.01630 0.01669 2.68482 R10 2.02508 0.00200 0.00000 0.00186 0.00186 2.02694 R11 2.02056 -0.00280 0.00000 -0.00006 -0.00006 2.02050 R12 2.61243 -0.02912 0.00000 -0.02668 -0.02719 2.58524 R13 2.02145 0.00058 0.00000 0.00058 0.00058 2.02203 R14 2.02251 0.00488 0.00000 0.00172 0.00172 2.02422 R15 2.01867 -0.00084 0.00000 -0.00075 -0.00075 2.01791 R16 4.59202 0.05181 0.00000 0.20194 0.20242 4.79444 A1 2.07125 -0.00179 0.00000 -0.00304 -0.00235 2.06890 A2 2.12577 0.00416 0.00000 0.00708 0.00645 2.13222 A3 2.08541 -0.00188 0.00000 -0.00415 -0.00421 2.08120 A4 2.09627 0.01428 0.00000 0.00539 0.00464 2.10091 A5 2.09725 -0.00665 0.00000 0.00095 0.00137 2.09862 A6 2.08763 -0.00789 0.00000 -0.00657 -0.00625 2.08137 A7 1.93594 -0.01372 0.00000 0.01773 0.01809 1.95403 A8 2.03705 -0.00300 0.00000 -0.01933 -0.02547 2.01158 A9 2.00861 0.01097 0.00000 -0.01640 -0.01697 1.99163 A10 0.92049 0.04979 0.00000 0.14843 0.14940 1.06989 A11 1.87429 -0.01163 0.00000 -0.06168 -0.06269 1.81160 A12 2.23753 -0.00793 0.00000 0.03584 0.03823 2.27576 A13 1.54543 0.01358 0.00000 0.04012 0.04041 1.58584 A14 2.17567 -0.03084 0.00000 -0.04069 -0.04132 2.13435 A15 1.13293 0.03750 0.00000 0.07308 0.07415 1.20708 A16 2.06667 -0.00098 0.00000 -0.00583 -0.00546 2.06120 A17 2.13294 0.01186 0.00000 0.00729 0.00251 2.13545 A18 2.07503 -0.01362 0.00000 -0.01276 -0.01217 2.06286 A19 2.10180 0.00818 0.00000 0.01194 0.01258 2.11438 A20 2.08424 -0.00538 0.00000 -0.00989 -0.01023 2.07401 A21 2.09694 -0.00293 0.00000 -0.00229 -0.00266 2.09429 A22 2.16672 -0.00431 0.00000 0.03155 0.03044 2.19716 A23 2.14176 0.01201 0.00000 0.02353 0.02265 2.16441 A24 1.97402 -0.00724 0.00000 -0.05519 -0.05320 1.92082 A25 1.80819 -0.01115 0.00000 -0.02715 -0.02633 1.78186 A26 1.00539 0.02453 0.00000 0.03263 0.03194 1.03732 A27 1.82912 -0.00173 0.00000 -0.00686 -0.00673 1.82240 A28 1.42902 0.01758 0.00000 0.00220 0.00154 1.43056 A29 2.27927 -0.02546 0.00000 0.03162 0.03041 2.30968 A30 1.01297 0.01791 0.00000 -0.02911 -0.02746 0.98551 D1 -0.05224 -0.01354 0.00000 -0.02241 -0.02272 -0.07497 D2 -3.12503 -0.00870 0.00000 -0.01827 -0.01854 3.13962 D3 3.04758 0.00003 0.00000 -0.02564 -0.02584 3.02174 D4 -0.02520 0.00488 0.00000 -0.02150 -0.02165 -0.04686 D5 -1.00776 -0.01608 0.00000 -0.01442 -0.01466 -1.02242 D6 0.00063 0.03480 0.00000 0.15661 0.15545 0.15608 D7 -3.13978 0.00211 0.00000 0.06594 0.06613 -3.07364 D8 2.06540 -0.02086 0.00000 -0.01825 -0.01850 2.04690 D9 3.07379 0.03002 0.00000 0.15279 0.15160 -3.05779 D10 -0.06662 -0.00267 0.00000 0.06211 0.06229 -0.00433 D11 -0.12089 0.00599 0.00000 -0.00324 -0.00158 -0.12247 D12 2.04558 0.00232 0.00000 0.00422 0.00524 2.05082 D13 -2.33593 0.01472 0.00000 0.04051 0.03989 -2.29603 D14 -2.01097 -0.00700 0.00000 0.01074 0.00910 -2.00187 D15 0.15550 -0.01066 0.00000 0.01821 0.01593 0.17143 D16 2.05718 0.00173 0.00000 0.05449 0.05058 2.10776 D17 2.08759 0.00239 0.00000 -0.05572 -0.05383 2.03376 D18 -2.02912 -0.00127 0.00000 -0.04825 -0.04700 -2.07613 D19 -0.12745 0.01113 0.00000 -0.01197 -0.01235 -0.13979 D20 1.77342 -0.02723 0.00000 -0.02236 -0.02313 1.75028 D21 -1.34623 -0.02060 0.00000 -0.00983 -0.01050 -1.35673 D22 -0.48281 0.00123 0.00000 0.00199 0.00162 -0.48120 D23 2.68072 0.00786 0.00000 0.01452 0.01425 2.69497 D24 2.80056 0.02503 0.00000 0.09621 0.09627 2.89683 D25 -0.31909 0.03166 0.00000 0.10874 0.10890 -0.21019 D26 0.68899 -0.00474 0.00000 0.10935 0.10934 0.79833 D27 -2.41009 -0.01904 0.00000 0.11386 0.11385 -2.29623 D28 -2.47471 -0.01145 0.00000 0.09663 0.09647 -2.37824 D29 0.70940 -0.02574 0.00000 0.10114 0.10098 0.81038 D30 0.99963 0.00901 0.00000 0.00155 0.00069 1.00032 D31 -2.07315 0.01386 0.00000 0.00569 0.00488 -2.06828 D32 0.04459 0.00423 0.00000 -0.00620 -0.00619 0.03840 D33 -2.20049 0.00581 0.00000 -0.06871 -0.06917 -2.26966 D34 2.43740 -0.01268 0.00000 0.05172 0.05261 2.49002 D35 2.06114 0.00780 0.00000 0.00502 0.00467 2.06581 D36 -0.18393 0.00938 0.00000 -0.05749 -0.05831 -0.24224 D37 -1.82923 -0.00912 0.00000 0.06293 0.06348 -1.76575 D38 -2.20091 0.00624 0.00000 0.00362 0.00327 -2.19764 D39 1.83720 0.00782 0.00000 -0.05888 -0.05972 1.77749 D40 0.19191 -0.01067 0.00000 0.06154 0.06207 0.25398 D41 -1.65352 0.01597 0.00000 0.05215 0.05188 -1.60164 D42 1.46597 0.00927 0.00000 0.03944 0.03901 1.50498 Item Value Threshold Converged? Maximum Force 0.064849 0.000450 NO RMS Force 0.017243 0.000300 NO Maximum Displacement 0.296682 0.001800 NO RMS Displacement 0.056279 0.001200 NO Predicted change in Energy=-2.732622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003948 2.700272 0.119223 2 6 0 -0.639630 1.498511 0.034771 3 6 0 0.108782 0.294651 -0.047832 4 6 0 1.370949 0.278165 -1.691185 5 6 0 0.803202 1.490769 -2.166346 6 6 0 1.431989 2.690178 -1.972405 7 1 0 2.472409 2.887105 -2.134135 8 1 0 0.948688 3.563467 -1.592863 9 1 0 -0.148005 1.458383 -2.655310 10 1 0 2.437747 0.223915 -1.593787 11 1 0 0.811435 -0.631042 -1.632170 12 1 0 1.162277 0.399815 0.111893 13 1 0 -0.489556 -0.584753 -0.176380 14 1 0 -1.707524 1.456964 -0.037304 15 1 0 1.059836 2.709905 0.191752 16 1 0 -0.533180 3.628941 0.074476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362151 0.000000 3 C 2.414049 1.419938 0.000000 4 C 3.321825 2.917293 2.072184 0.000000 5 C 2.708914 2.631870 2.530024 1.420747 0.000000 6 C 2.537110 3.120967 3.345656 2.429119 1.368053 7 H 3.353338 4.039448 4.081693 2.866355 2.176475 8 H 2.140994 3.071806 3.711836 3.313787 2.155488 9 H 3.043202 2.734930 2.866907 2.151667 1.070014 10 H 3.876677 3.707701 2.796258 1.072608 2.145805 11 H 3.850959 3.069084 1.964881 1.069203 2.188034 12 H 2.579193 2.111859 1.070712 1.819185 2.551370 13 H 3.333855 2.099308 1.071393 2.549655 3.152614 14 H 2.114826 1.071129 2.156397 3.688073 3.292067 15 H 1.066297 2.092918 2.606791 3.091214 2.666979 16 H 1.069820 2.133458 3.397730 4.239218 3.373274 6 7 8 9 10 6 C 0.000000 7 H 1.071173 0.000000 8 H 1.067833 1.752761 0.000000 9 H 2.116615 3.029760 2.600560 0.000000 10 H 2.690233 2.717675 3.656489 3.055627 0.000000 11 H 3.395784 3.922775 4.196938 2.516552 1.837748 12 H 3.108506 3.598291 3.600071 3.239571 2.137080 13 H 4.200383 4.965868 4.613318 3.230504 3.351431 14 H 3.888699 4.890179 3.729957 3.047303 4.596338 15 H 2.196011 2.726997 1.981356 3.336308 3.356625 16 H 2.988794 3.802874 2.231644 3.508762 4.817023 11 12 13 14 15 11 H 0.000000 12 H 2.056092 0.000000 13 H 1.952958 1.944487 0.000000 14 H 3.639851 3.061957 2.381469 0.000000 15 H 3.814488 2.313739 3.659359 3.046410 0.000000 16 H 4.782059 3.647359 4.221380 2.471652 1.842846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130178 -1.233255 -0.291946 2 6 0 -1.508630 -0.045949 0.258086 3 6 0 -0.996150 1.176715 -0.250521 4 6 0 1.072530 1.249426 -0.154484 5 6 0 1.102847 0.031150 0.575862 6 6 0 1.393151 -1.155694 -0.039519 7 1 0 2.192935 -1.324969 -0.731691 8 1 0 0.815666 -2.046223 0.077687 9 1 0 0.862176 0.048344 1.618317 10 1 0 1.684457 1.327778 -1.031920 11 1 0 0.641654 2.143871 0.242392 12 1 0 -0.436020 1.094417 -1.159314 13 1 0 -1.307959 2.043388 0.296778 14 1 0 -2.143246 -0.028969 1.120810 15 1 0 -0.499438 -1.218439 -1.151560 16 1 0 -1.411640 -2.173564 0.133628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6427557 3.6145552 2.3135873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6782649938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.471551399 A.U. after 17 cycles Convg = 0.5272D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022032386 -0.028864494 0.014811725 2 6 0.017962790 0.031074242 0.017039918 3 6 0.006230973 0.029162898 -0.004282311 4 6 -0.040177146 -0.000492446 -0.024930332 5 6 0.039223184 0.013659026 -0.039878828 6 6 -0.005838549 -0.004763851 -0.016669069 7 1 0.013028300 -0.019036700 0.024504076 8 1 -0.016000912 0.010863085 -0.041143527 9 1 -0.015811425 0.001170494 0.026188575 10 1 -0.000633609 0.000971093 0.020160675 11 1 0.015686909 -0.010628974 -0.045984155 12 1 -0.005447783 -0.019838129 0.048522503 13 1 0.016759862 -0.009878775 0.006199564 14 1 -0.001568884 -0.000591411 -0.003609549 15 1 -0.001481384 0.004886238 0.016395274 16 1 0.000100061 0.002307707 0.002675460 ------------------------------------------------------------------- Cartesian Forces: Max 0.048522503 RMS 0.020638758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040567297 RMS 0.013743543 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 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00205 0.00434 0.00846 0.01731 0.02027 Eigenvalues --- 0.02326 0.03006 0.03428 0.03947 0.04049 Eigenvalues --- 0.04888 0.05514 0.05694 0.06253 0.06619 Eigenvalues --- 0.07632 0.07969 0.08639 0.09726 0.10369 Eigenvalues --- 0.10964 0.11304 0.13546 0.14837 0.15950 Eigenvalues --- 0.15993 0.18105 0.21782 0.37222 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37248 0.40555 0.42837 Eigenvalues --- 0.44548 0.454381000.000001000.000001000.00000 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: D27 D29 R16 R6 D26 1 0.32863 0.32851 0.28227 -0.27459 0.25198 D28 D6 D40 D37 D33 1 0.25186 -0.22428 0.20109 0.19474 -0.18807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04223 -0.04223 -0.04301 -0.00205 2 R2 0.00114 -0.00114 0.00123 0.00434 3 R3 0.00163 -0.00163 0.00364 0.00846 4 R4 -0.02791 0.02791 0.00893 0.01731 5 R5 -0.00023 0.00023 0.00701 0.02027 6 R6 0.27459 -0.27459 -0.00222 0.02326 7 R7 -0.00222 0.00222 -0.00027 0.03006 8 R8 -0.00215 0.00215 0.00242 0.03428 9 R9 -0.02943 0.02943 -0.01448 0.03947 10 R10 -0.00196 0.00196 0.00117 0.04049 11 R11 -0.00242 0.00242 0.01932 0.04888 12 R12 0.01664 -0.01664 0.00196 0.05514 13 R13 -0.00028 0.00028 -0.00123 0.05694 14 R14 0.00157 -0.00157 -0.00882 0.06253 15 R15 0.00132 -0.00132 0.02057 0.06619 16 R16 -0.28227 0.28227 -0.00346 0.07632 17 A1 0.02889 -0.02889 0.00303 0.07969 18 A2 -0.02925 0.02925 0.00353 0.08639 19 A3 0.00361 -0.00361 0.00409 0.09726 20 A4 0.00876 -0.00876 -0.00520 0.10369 21 A5 -0.01509 0.01509 -0.00194 0.10964 22 A6 0.00165 -0.00165 0.02478 0.11304 23 A7 -0.03419 0.03419 0.03288 0.13546 24 A8 0.05820 -0.05820 -0.01159 0.14837 25 A9 0.07614 -0.07614 -0.00007 0.15950 26 A10 0.10123 -0.10123 0.00037 0.15993 27 A11 0.00210 -0.00210 -0.00397 0.18105 28 A12 -0.14766 0.14766 0.01177 0.21782 29 A13 -0.04818 0.04818 0.00029 0.37222 30 A14 0.01071 -0.01071 0.00277 0.37228 31 A15 -0.04425 0.04425 -0.00081 0.37230 32 A16 0.02775 -0.02775 0.00000 0.37230 33 A17 -0.02213 0.02213 0.00000 0.37230 34 A18 0.01210 -0.01210 0.00000 0.37230 35 A19 0.01809 -0.01809 0.00000 0.37230 36 A20 -0.00349 0.00349 0.00069 0.37230 37 A21 -0.01460 0.01460 -0.00143 0.37233 38 A22 -0.06993 0.06993 -0.00120 0.37248 39 A23 -0.02687 0.02687 -0.00445 0.40555 40 A24 0.09930 -0.09930 -0.00677 0.42837 41 A25 0.10172 -0.10172 0.01261 0.44548 42 A26 -0.04908 0.04908 -0.01206 0.45438 43 A27 0.01975 -0.01975 0.000001000.00000 44 A28 0.02530 -0.02530 0.000001000.00000 45 A29 -0.12524 0.12524 0.000001000.00000 46 A30 0.13001 -0.13001 0.000001000.00000 47 D1 -0.05793 0.05793 0.000001000.00000 48 D2 0.01686 -0.01686 0.000001000.00000 49 D3 0.02723 -0.02723 0.000001000.00000 50 D4 0.10202 -0.10202 0.000001000.00000 51 D5 0.10744 -0.10744 0.000001000.00000 52 D6 0.22428 -0.22428 0.000001000.00000 53 D7 0.07679 -0.07679 0.000001000.00000 54 D8 0.03269 -0.03269 0.000001000.00000 55 D9 0.14952 -0.14952 0.000001000.00000 56 D10 0.00204 -0.00204 0.000001000.00000 57 D11 0.00434 -0.00434 0.000001000.00000 58 D12 0.00690 -0.00690 0.000001000.00000 59 D13 -0.00392 0.00392 0.000001000.00000 60 D14 -0.10398 0.10398 0.000001000.00000 61 D15 -0.10143 0.10143 0.000001000.00000 62 D16 -0.11224 0.11224 0.000001000.00000 63 D17 0.07906 -0.07906 0.000001000.00000 64 D18 0.08161 -0.08161 0.000001000.00000 65 D19 0.07080 -0.07080 0.000001000.00000 66 D20 -0.00825 0.00825 0.000001000.00000 67 D21 -0.00814 0.00814 0.000001000.00000 68 D22 -0.00015 0.00015 0.000001000.00000 69 D23 -0.00004 0.00004 0.000001000.00000 70 D24 -0.08916 0.08916 0.000001000.00000 71 D25 -0.08905 0.08905 0.000001000.00000 72 D26 -0.25198 0.25198 0.000001000.00000 73 D27 -0.32863 0.32863 0.000001000.00000 74 D28 -0.25186 0.25186 0.000001000.00000 75 D29 -0.32851 0.32851 0.000001000.00000 76 D30 -0.06420 0.06420 0.000001000.00000 77 D31 0.01059 -0.01059 0.000001000.00000 78 D32 0.03167 -0.03167 0.000001000.00000 79 D33 0.18807 -0.18807 0.000001000.00000 80 D34 -0.17463 0.17463 0.000001000.00000 81 D35 0.01155 -0.01155 0.000001000.00000 82 D36 0.16795 -0.16795 0.000001000.00000 83 D37 -0.19474 0.19474 0.000001000.00000 84 D38 0.00521 -0.00521 0.000001000.00000 85 D39 0.16161 -0.16161 0.000001000.00000 86 D40 -0.20109 0.20109 0.000001000.00000 87 D41 -0.06371 0.06371 0.000001000.00000 88 D42 -0.06359 0.06359 0.000001000.00000 RFO step: Lambda0=4.200016511D-02 Lambda=-3.00007298D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04556576 RMS(Int)= 0.00196217 Iteration 2 RMS(Cart)= 0.00229388 RMS(Int)= 0.00094691 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57409 -0.02640 0.00000 -0.02941 -0.02887 2.54522 R2 2.01501 -0.00032 0.00000 0.00081 0.00081 2.01582 R3 2.02167 0.00184 0.00000 0.00013 0.00013 2.02180 R4 2.68329 0.01375 0.00000 0.02076 0.02053 2.70382 R5 2.02414 0.00183 0.00000 0.00115 0.00115 2.02529 R6 3.91586 0.03598 0.00000 -0.11548 -0.11561 3.80025 R7 2.02335 -0.00007 0.00000 -0.00008 -0.00008 2.02328 R8 2.02464 -0.00200 0.00000 -0.00023 -0.00023 2.02441 R9 2.68482 -0.00549 0.00000 0.01234 0.01262 2.69744 R10 2.02694 0.00115 0.00000 0.00134 0.00134 2.02828 R11 2.02050 -0.00171 0.00000 0.00129 0.00129 2.02179 R12 2.58524 -0.01819 0.00000 -0.01239 -0.01296 2.57229 R13 2.02203 0.00205 0.00000 0.00184 0.00184 2.02387 R14 2.02422 0.00545 0.00000 0.00263 0.00263 2.02685 R15 2.01791 0.00150 0.00000 0.00163 0.00163 2.01955 R16 4.79444 0.03649 0.00000 0.21193 0.21202 5.00647 A1 2.06890 -0.00139 0.00000 -0.00994 -0.00858 2.06032 A2 2.13222 0.00338 0.00000 0.01495 0.01353 2.14576 A3 2.08120 -0.00163 0.00000 -0.00609 -0.00637 2.07483 A4 2.10091 0.01471 0.00000 0.00881 0.00847 2.10938 A5 2.09862 -0.00688 0.00000 0.00122 0.00124 2.09987 A6 2.08137 -0.00802 0.00000 -0.00818 -0.00824 2.07314 A7 1.95403 -0.01189 0.00000 0.00937 0.00888 1.96291 A8 2.01158 -0.00126 0.00000 -0.02001 -0.02100 1.99058 A9 1.99163 0.00898 0.00000 -0.03017 -0.02961 1.96203 A10 1.06989 0.04057 0.00000 0.03048 0.03139 1.10128 A11 1.81160 -0.00741 0.00000 -0.00909 -0.00960 1.80200 A12 2.27576 -0.01050 0.00000 0.04923 0.04958 2.32534 A13 1.58584 0.01116 0.00000 0.04434 0.04509 1.63093 A14 2.13435 -0.02652 0.00000 -0.04527 -0.04579 2.08855 A15 1.20708 0.03187 0.00000 0.08328 0.08383 1.29091 A16 2.06120 0.00007 0.00000 -0.01550 -0.01542 2.04578 A17 2.13545 0.00632 0.00000 0.00755 0.00227 2.13772 A18 2.06286 -0.01021 0.00000 -0.01173 -0.01090 2.05196 A19 2.11438 0.00818 0.00000 0.00086 0.00138 2.11576 A20 2.07401 -0.00633 0.00000 -0.00705 -0.00736 2.06664 A21 2.09429 -0.00200 0.00000 0.00567 0.00533 2.09961 A22 2.19716 -0.00317 0.00000 0.03162 0.03051 2.22767 A23 2.16441 0.00778 0.00000 0.01218 0.01087 2.17528 A24 1.92082 -0.00423 0.00000 -0.04410 -0.04170 1.87912 A25 1.78186 -0.01008 0.00000 -0.06395 -0.06323 1.71863 A26 1.03732 0.01728 0.00000 0.04799 0.04749 1.08481 A27 1.82240 0.00072 0.00000 -0.00636 -0.00616 1.81624 A28 1.43056 0.01207 0.00000 -0.00508 -0.00588 1.42468 A29 2.30968 -0.02039 0.00000 0.03604 0.03457 2.34426 A30 0.98551 0.01444 0.00000 -0.03424 -0.03212 0.95339 D1 -0.07497 -0.00868 0.00000 0.01340 0.01332 -0.06165 D2 3.13962 -0.00542 0.00000 -0.01578 -0.01603 3.12359 D3 3.02174 0.00069 0.00000 -0.01503 -0.01520 3.00654 D4 -0.04686 0.00395 0.00000 -0.04421 -0.04455 -0.09140 D5 -1.02242 -0.01387 0.00000 -0.07428 -0.07498 -1.09739 D6 0.15608 0.02765 0.00000 -0.04139 -0.04196 0.11412 D7 -3.07364 -0.00196 0.00000 -0.04846 -0.04882 -3.12246 D8 2.04690 -0.01706 0.00000 -0.04500 -0.04569 2.00121 D9 -3.05779 0.02446 0.00000 -0.01212 -0.01267 -3.07046 D10 -0.00433 -0.00515 0.00000 -0.01918 -0.01953 -0.02386 D11 -0.12247 0.00573 0.00000 0.01134 0.01204 -0.11044 D12 2.05082 0.00249 0.00000 0.00567 0.00580 2.05662 D13 -2.29603 0.01161 0.00000 0.04337 0.04140 -2.25463 D14 -2.00187 -0.00819 0.00000 0.03129 0.03189 -1.96997 D15 0.17143 -0.01143 0.00000 0.02562 0.02565 0.19708 D16 2.10776 -0.00231 0.00000 0.06333 0.06126 2.16902 D17 2.03376 0.00517 0.00000 -0.02596 -0.02506 2.00870 D18 -2.07613 0.00193 0.00000 -0.03163 -0.03130 -2.10743 D19 -0.13979 0.01105 0.00000 0.00608 0.00431 -0.13549 D20 1.75028 -0.02090 0.00000 -0.02093 -0.02148 1.72881 D21 -1.35673 -0.01598 0.00000 -0.00367 -0.00421 -1.36094 D22 -0.48120 0.00358 0.00000 0.01025 0.01000 -0.47120 D23 2.69497 0.00850 0.00000 0.02750 0.02727 2.72224 D24 2.89683 0.02377 0.00000 0.10866 0.10882 3.00565 D25 -0.21019 0.02869 0.00000 0.12592 0.12609 -0.08410 D26 0.79833 -0.00821 0.00000 0.11217 0.11206 0.91039 D27 -2.29623 -0.01927 0.00000 0.12239 0.12221 -2.17403 D28 -2.37824 -0.01326 0.00000 0.09446 0.09422 -2.28402 D29 0.81038 -0.02433 0.00000 0.10468 0.10437 0.91475 D30 1.00032 0.00601 0.00000 0.03645 0.03563 1.03595 D31 -2.06828 0.00927 0.00000 0.00727 0.00629 -2.06199 D32 0.03840 0.00403 0.00000 -0.00759 -0.00721 0.03119 D33 -2.26966 0.00845 0.00000 -0.07221 -0.07225 -2.34191 D34 2.49002 -0.01311 0.00000 0.05287 0.05443 2.54445 D35 2.06581 0.00711 0.00000 0.01373 0.01301 2.07883 D36 -0.24224 0.01153 0.00000 -0.05088 -0.05203 -0.29427 D37 -1.76575 -0.01004 0.00000 0.07419 0.07466 -1.69109 D38 -2.19764 0.00484 0.00000 0.01008 0.00942 -2.18823 D39 1.77749 0.00926 0.00000 -0.05453 -0.05563 1.72186 D40 0.25398 -0.01231 0.00000 0.07054 0.07106 0.32504 D41 -1.60164 0.01038 0.00000 0.04930 0.04941 -1.55223 D42 1.50498 0.00533 0.00000 0.03159 0.03157 1.53654 Item Value Threshold Converged? Maximum Force 0.040567 0.000450 NO RMS Force 0.013744 0.000300 NO Maximum Displacement 0.197863 0.001800 NO RMS Displacement 0.046589 0.001200 NO Predicted change in Energy=-6.122353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030072 2.701257 0.179963 2 6 0 -0.632571 1.505971 0.030451 3 6 0 0.136074 0.302117 -0.053878 4 6 0 1.341565 0.271180 -1.663218 5 6 0 0.806505 1.483200 -2.194502 6 6 0 1.445250 2.672543 -2.020363 7 1 0 2.469488 2.904048 -2.238839 8 1 0 1.002341 3.541625 -1.583735 9 1 0 -0.139242 1.446102 -2.695702 10 1 0 2.405325 0.221426 -1.529242 11 1 0 0.801029 -0.651945 -1.681050 12 1 0 1.183129 0.439670 0.122451 13 1 0 -0.477353 -0.565532 -0.189949 14 1 0 -1.698122 1.445794 -0.067561 15 1 0 1.030720 2.717841 0.291091 16 1 0 -0.558595 3.629949 0.126481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346874 0.000000 3 C 2.416228 1.430801 0.000000 4 C 3.344245 2.879312 2.011005 0.000000 5 C 2.796714 2.649882 2.535095 1.427425 0.000000 6 C 2.649308 3.143895 3.346629 2.429990 1.361197 7 H 3.484182 4.089874 4.121762 2.921566 2.187758 8 H 2.209689 3.069597 3.685823 3.288951 2.156038 9 H 3.139551 2.771077 2.892011 2.153893 1.070988 10 H 3.873255 3.648495 2.707898 1.073318 2.142631 11 H 3.924037 3.105004 2.000023 1.069886 2.196021 12 H 2.567088 2.107660 1.070671 1.800585 2.568866 13 H 3.317952 2.088969 1.071272 2.485774 3.140673 14 H 2.102343 1.071740 2.161587 3.628434 3.286098 15 H 1.066726 2.074392 2.599061 3.146760 2.784382 16 H 1.069890 2.127434 3.404344 4.253817 3.443689 6 7 8 9 10 6 C 0.000000 7 H 1.072562 0.000000 8 H 1.068698 1.728637 0.000000 9 H 2.114440 3.023211 2.632660 0.000000 10 H 2.677857 2.775627 3.604865 3.055369 0.000000 11 H 3.403289 3.967363 4.199527 2.513052 1.832918 12 H 3.105815 3.647407 3.544839 3.271629 2.066274 13 H 4.187117 4.991975 4.582671 3.231066 3.274576 14 H 3.898608 4.920359 3.739491 3.055688 4.524806 15 H 2.348767 2.916380 2.048023 3.450661 3.381603 16 H 3.088845 3.910366 2.317146 3.593015 4.810849 11 12 13 14 15 11 H 0.000000 12 H 2.142485 0.000000 13 H 1.965989 1.966018 0.000000 14 H 3.640002 3.057776 2.355989 0.000000 15 H 3.911210 2.289483 3.645027 3.032048 0.000000 16 H 4.842558 3.634762 4.208181 2.471175 1.839826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243075 1.193839 -0.284523 2 6 0 1.495869 -0.000789 0.283833 3 6 0 0.934701 -1.202425 -0.253152 4 6 0 -1.074712 -1.214405 -0.174079 5 6 0 -1.138550 0.002274 0.569668 6 6 0 -1.395136 1.190760 -0.042316 7 1 0 -2.208330 1.426235 -0.700842 8 1 0 -0.768987 2.054459 0.021523 9 1 0 -0.931629 -0.031083 1.619947 10 1 0 -1.641861 -1.263826 -1.083975 11 1 0 -0.756272 -2.138175 0.261697 12 1 0 0.412685 -1.065025 -1.177792 13 1 0 1.207839 -2.069594 0.313448 14 1 0 2.091047 -0.061675 1.173036 15 1 0 0.660677 1.210988 -1.178068 16 1 0 1.543352 2.122176 0.154442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6472788 3.5367919 2.2920254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0659262777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.477078834 A.U. after 15 cycles Convg = 0.9464D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016580058 -0.021468699 0.007841917 2 6 0.010184624 0.027968849 0.018244342 3 6 0.012065913 0.030809768 -0.019787568 4 6 -0.042492656 -0.007341185 -0.023317229 5 6 0.033360636 0.013713982 -0.035079635 6 6 0.000211024 0.003858037 -0.011168718 7 1 0.016439716 -0.024485046 0.024946173 8 1 -0.023268448 0.011709694 -0.039342424 9 1 -0.017856042 0.002172063 0.028250726 10 1 -0.001362858 0.000206001 0.017967110 11 1 0.017001276 -0.009093796 -0.042409956 12 1 -0.004994678 -0.022839472 0.053293214 13 1 0.019377310 -0.012207225 0.009551414 14 1 -0.001391767 -0.000531846 -0.003803230 15 1 0.000232613 0.005870110 0.010807790 16 1 -0.000926605 0.001658766 0.004006073 ------------------------------------------------------------------- Cartesian Forces: Max 0.053293214 RMS 0.020464555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042831629 RMS 0.012957127 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00518 0.00444 0.01115 0.01856 0.02084 Eigenvalues --- 0.02870 0.03009 0.03492 0.03827 0.04181 Eigenvalues --- 0.04778 0.05798 0.06044 0.06305 0.06672 Eigenvalues --- 0.07780 0.08386 0.08777 0.09600 0.10283 Eigenvalues --- 0.10874 0.11093 0.13659 0.14687 0.15982 Eigenvalues --- 0.15992 0.18151 0.21744 0.37223 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37234 0.37264 0.40573 0.42940 Eigenvalues --- 0.44596 0.454871000.000001000.000001000.00000 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: R6 D27 D29 D37 D40 1 0.45968 -0.30641 -0.30547 -0.29676 -0.27650 D34 R16 D24 D25 A10 1 -0.25956 -0.20048 -0.19924 -0.19923 -0.15232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03805 0.02513 0.01066 -0.00518 2 R2 0.00084 -0.00809 0.00522 0.00444 3 R3 0.00141 0.00059 -0.00538 0.01115 4 R4 -0.02681 -0.06905 0.01205 0.01856 5 R5 -0.00034 -0.00173 0.02062 0.02084 6 R6 0.26416 0.45968 0.01333 0.02870 7 R7 -0.00244 -0.00748 -0.00214 0.03009 8 R8 -0.00239 0.00336 0.01355 0.03492 9 R9 -0.02975 -0.04430 0.05674 0.03827 10 R10 -0.00210 -0.00099 0.00160 0.04181 11 R11 -0.00265 -0.00791 0.04202 0.04778 12 R12 0.01848 0.01176 -0.01148 0.05798 13 R13 -0.00039 -0.00599 0.00306 0.06044 14 R14 0.00147 -0.00444 0.04472 0.06305 15 R15 0.00108 -0.01003 0.02300 0.06672 16 R16 -0.27254 -0.20048 -0.00131 0.07780 17 A1 0.02492 0.01156 -0.00785 0.08386 18 A2 -0.02369 -0.01901 0.02687 0.08777 19 A3 0.00358 0.01497 -0.01817 0.09600 20 A4 0.00907 -0.02763 -0.02117 0.10283 21 A5 -0.01310 0.00412 0.03077 0.10874 22 A6 0.00146 0.02472 -0.00776 0.11093 23 A7 -0.02693 -0.04748 -0.03476 0.13659 24 A8 0.05403 0.03661 -0.01723 0.14687 25 A9 0.06701 0.04871 -0.00052 0.15982 26 A10 0.07941 -0.15232 0.00252 0.15992 27 A11 0.00020 0.02947 -0.00987 0.18151 28 A12 -0.13364 -0.06943 0.02493 0.21744 29 A13 -0.04826 -0.04620 0.00097 0.37223 30 A14 0.01320 0.02460 0.00262 0.37229 31 A15 -0.04908 -0.10680 -0.00098 0.37230 32 A16 0.02591 0.00909 0.00001 0.37230 33 A17 -0.01280 0.01301 0.00000 0.37230 34 A18 0.01346 0.02265 -0.00001 0.37230 35 A19 0.01685 -0.00962 0.00322 0.37231 36 A20 -0.00349 0.02103 -0.00090 0.37231 37 A21 -0.01338 -0.01140 -0.00503 0.37234 38 A22 -0.06499 -0.04898 0.00401 0.37264 39 A23 -0.02360 0.00043 -0.01018 0.40573 40 A24 0.09113 0.05455 -0.01360 0.42940 41 A25 0.10067 0.09404 0.02766 0.44596 42 A26 -0.05603 0.01567 -0.00969 0.45487 43 A27 0.01937 -0.00629 0.000001000.00000 44 A28 0.02670 0.05963 0.000001000.00000 45 A29 -0.12408 -0.11829 0.000001000.00000 46 A30 0.11705 0.12651 0.000001000.00000 47 D1 -0.05341 -0.05474 0.000001000.00000 48 D2 0.01615 -0.08822 0.000001000.00000 49 D3 0.02419 0.06681 0.000001000.00000 50 D4 0.09375 0.03332 0.000001000.00000 51 D5 0.11257 0.07106 0.000001000.00000 52 D6 0.20837 -0.10612 0.000001000.00000 53 D7 0.08577 0.03285 0.000001000.00000 54 D8 0.04369 0.10356 0.000001000.00000 55 D9 0.13949 -0.07362 0.000001000.00000 56 D10 0.01689 0.06535 0.000001000.00000 57 D11 0.00392 -0.02199 0.000001000.00000 58 D12 0.00690 -0.03311 0.000001000.00000 59 D13 -0.00290 -0.06179 0.000001000.00000 60 D14 -0.09177 -0.04085 0.000001000.00000 61 D15 -0.08879 -0.05197 0.000001000.00000 62 D16 -0.09859 -0.08065 0.000001000.00000 63 D17 0.07052 0.03010 0.000001000.00000 64 D18 0.07349 0.01898 0.000001000.00000 65 D19 0.06369 -0.00970 0.000001000.00000 66 D20 -0.00966 -0.04031 0.000001000.00000 67 D21 -0.00872 -0.04029 0.000001000.00000 68 D22 -0.00446 -0.04276 0.000001000.00000 69 D23 -0.00352 -0.04275 0.000001000.00000 70 D24 -0.09775 -0.19924 0.000001000.00000 71 D25 -0.09681 -0.19923 0.000001000.00000 72 D26 -0.26093 -0.15144 0.000001000.00000 73 D27 -0.32867 -0.30641 0.000001000.00000 74 D28 -0.26158 -0.15049 0.000001000.00000 75 D29 -0.32932 -0.30547 0.000001000.00000 76 D30 -0.06722 0.01100 0.000001000.00000 77 D31 0.00234 -0.02249 0.000001000.00000 78 D32 0.03199 -0.02090 0.000001000.00000 79 D33 0.20220 0.07767 0.000001000.00000 80 D34 -0.19031 -0.25956 0.000001000.00000 81 D35 0.01408 -0.05810 0.000001000.00000 82 D36 0.18430 0.04047 0.000001000.00000 83 D37 -0.20822 -0.29676 0.000001000.00000 84 D38 0.00769 -0.03784 0.000001000.00000 85 D39 0.17790 0.06073 0.000001000.00000 86 D40 -0.21461 -0.27650 0.000001000.00000 87 D41 -0.06153 -0.00643 0.000001000.00000 88 D42 -0.06217 -0.00549 0.000001000.00000 RFO step: Lambda0=8.385288707D-03 Lambda=-8.93483093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.05071150 RMS(Int)= 0.00282495 Iteration 2 RMS(Cart)= 0.00239503 RMS(Int)= 0.00143322 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00143322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 -0.01879 0.00000 -0.01857 -0.01781 2.52741 R2 2.01582 0.00145 0.00000 0.00445 0.00445 2.02027 R3 2.02180 0.00170 0.00000 0.00121 0.00121 2.02301 R4 2.70382 0.01945 0.00000 0.03478 0.03482 2.73864 R5 2.02529 0.00176 0.00000 0.00211 0.00211 2.02741 R6 3.80025 0.02779 0.00000 -0.10062 -0.10097 3.69927 R7 2.02328 0.00096 0.00000 0.00161 0.00161 2.02488 R8 2.02441 -0.00242 0.00000 -0.00301 -0.00301 2.02140 R9 2.69744 -0.00078 0.00000 0.01210 0.01193 2.70937 R10 2.02828 0.00088 0.00000 0.00103 0.00103 2.02931 R11 2.02179 -0.00004 0.00000 0.00294 0.00294 2.02473 R12 2.57229 -0.01234 0.00000 -0.00953 -0.01032 2.56197 R13 2.02387 0.00247 0.00000 0.00420 0.00420 2.02808 R14 2.02685 0.00533 0.00000 0.00623 0.00623 2.03308 R15 2.01955 0.00309 0.00000 0.00693 0.00693 2.02647 R16 5.00647 0.02678 0.00000 0.15864 0.15898 5.16545 A1 2.06032 -0.00077 0.00000 0.00118 0.00189 2.06220 A2 2.14576 0.00285 0.00000 0.00786 0.00742 2.15317 A3 2.07483 -0.00166 0.00000 -0.01028 -0.01069 2.06414 A4 2.10938 0.01508 0.00000 0.02964 0.02933 2.13871 A5 2.09987 -0.00696 0.00000 -0.01049 -0.01039 2.08947 A6 2.07314 -0.00822 0.00000 -0.01987 -0.01979 2.05335 A7 1.96291 -0.01151 0.00000 0.00073 0.00062 1.96353 A8 1.99058 -0.00078 0.00000 -0.00309 -0.00742 1.98316 A9 1.96203 0.00927 0.00000 -0.00487 -0.00676 1.95526 A10 1.10128 0.04283 0.00000 0.16024 0.16008 1.26137 A11 1.80200 -0.00683 0.00000 -0.01952 -0.01873 1.78326 A12 2.32534 -0.01220 0.00000 -0.00889 -0.01605 2.30929 A13 1.63093 0.00860 0.00000 0.03925 0.03960 1.67053 A14 2.08855 -0.02327 0.00000 -0.05890 -0.05937 2.02918 A15 1.29091 0.03013 0.00000 0.11767 0.11954 1.41046 A16 2.04578 0.00056 0.00000 -0.00645 -0.00660 2.03918 A17 2.13772 0.00259 0.00000 -0.00775 -0.01498 2.12274 A18 2.05196 -0.00830 0.00000 -0.01976 -0.01875 2.03322 A19 2.11576 0.00898 0.00000 0.01614 0.01644 2.13220 A20 2.06664 -0.00710 0.00000 -0.01852 -0.01870 2.04794 A21 2.09961 -0.00206 0.00000 0.00151 0.00122 2.10083 A22 2.22767 -0.00328 0.00000 0.01079 0.01119 2.23886 A23 2.17528 0.00512 0.00000 0.00294 0.00216 2.17744 A24 1.87912 -0.00145 0.00000 -0.01443 -0.01416 1.86496 A25 1.71863 -0.00976 0.00000 -0.05041 -0.04944 1.66919 A26 1.08481 0.01356 0.00000 0.02804 0.02801 1.11282 A27 1.81624 0.00202 0.00000 0.00740 0.00709 1.82333 A28 1.42468 0.01015 0.00000 -0.00618 -0.00729 1.41739 A29 2.34426 -0.01647 0.00000 0.00702 0.00765 2.35191 A30 0.95339 0.01029 0.00000 -0.01029 -0.00971 0.94368 D1 -0.06165 -0.00521 0.00000 -0.00007 0.00004 -0.06161 D2 3.12359 -0.00218 0.00000 0.01975 0.01972 -3.13987 D3 3.00654 0.00154 0.00000 -0.02043 -0.02022 2.98632 D4 -0.09140 0.00457 0.00000 -0.00061 -0.00053 -0.09194 D5 -1.09739 -0.01366 0.00000 -0.05804 -0.05821 -1.15560 D6 0.11412 0.03077 0.00000 0.12223 0.12155 0.23567 D7 -3.12246 -0.00353 0.00000 -0.03056 -0.03059 3.13013 D8 2.00121 -0.01663 0.00000 -0.07736 -0.07731 1.92390 D9 -3.07046 0.02781 0.00000 0.10292 0.10245 -2.96801 D10 -0.02386 -0.00649 0.00000 -0.04988 -0.04969 -0.07356 D11 -0.11044 0.00738 0.00000 0.03082 0.03245 -0.07799 D12 2.05662 0.00366 0.00000 0.02441 0.02491 2.08153 D13 -2.25463 0.01071 0.00000 0.06424 0.06177 -2.19286 D14 -1.96997 -0.00841 0.00000 -0.01029 -0.00770 -1.97768 D15 0.19708 -0.01213 0.00000 -0.01670 -0.01524 0.18184 D16 2.16902 -0.00509 0.00000 0.02313 0.02162 2.19064 D17 2.00870 0.00817 0.00000 0.01309 0.01311 2.02181 D18 -2.10743 0.00445 0.00000 0.00667 0.00557 -2.10185 D19 -0.13549 0.01150 0.00000 0.04651 0.04243 -0.09306 D20 1.72881 -0.01809 0.00000 -0.02499 -0.02581 1.70300 D21 -1.36094 -0.01407 0.00000 -0.00577 -0.00643 -1.36737 D22 -0.47120 0.00398 0.00000 0.02252 0.02222 -0.44898 D23 2.72224 0.00800 0.00000 0.04175 0.04160 2.76384 D24 3.00565 0.02308 0.00000 0.14174 0.14098 -3.13655 D25 -0.08410 0.02709 0.00000 0.16096 0.16036 0.07626 D26 0.91039 -0.01017 0.00000 0.03202 0.03193 0.94233 D27 -2.17403 -0.02004 0.00000 0.05034 0.05041 -2.12362 D28 -2.28402 -0.01440 0.00000 0.01186 0.01142 -2.27260 D29 0.91475 -0.02427 0.00000 0.03018 0.02989 0.94464 D30 1.03595 0.00521 0.00000 0.00539 0.00526 1.04121 D31 -2.06199 0.00824 0.00000 0.02521 0.02494 -2.03705 D32 0.03119 0.00467 0.00000 0.02090 0.02108 0.05227 D33 -2.34191 0.01039 0.00000 0.00566 0.00595 -2.33596 D34 2.54445 -0.01339 0.00000 0.04735 0.04794 2.59239 D35 2.07883 0.00742 0.00000 0.04538 0.04487 2.12370 D36 -0.29427 0.01314 0.00000 0.03014 0.02974 -0.26453 D37 -1.69109 -0.01064 0.00000 0.07182 0.07173 -1.61937 D38 -2.18823 0.00495 0.00000 0.03102 0.03087 -2.15736 D39 1.72186 0.01067 0.00000 0.01578 0.01573 1.73759 D40 0.32504 -0.01312 0.00000 0.05746 0.05772 0.38276 D41 -1.55223 0.00555 0.00000 0.02048 0.02022 -1.53201 D42 1.53654 0.00132 0.00000 0.00032 -0.00030 1.53625 Item Value Threshold Converged? Maximum Force 0.042832 0.000450 NO RMS Force 0.012957 0.000300 NO Maximum Displacement 0.248479 0.001800 NO RMS Displacement 0.050104 0.001200 NO Predicted change in Energy=-3.049480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055209 2.718041 0.218208 2 6 0 -0.609281 1.514547 0.035526 3 6 0 0.176856 0.300797 -0.059614 4 6 0 1.302827 0.261031 -1.660457 5 6 0 0.806487 1.486680 -2.214569 6 6 0 1.457552 2.665485 -2.057859 7 1 0 2.481588 2.897557 -2.292299 8 1 0 1.037069 3.540220 -1.601795 9 1 0 -0.145488 1.454180 -2.709006 10 1 0 2.361972 0.197654 -1.494993 11 1 0 0.783478 -0.666631 -1.793524 12 1 0 1.194231 0.422414 0.253941 13 1 0 -0.436679 -0.565103 -0.193811 14 1 0 -1.669875 1.432989 -0.104158 15 1 0 1.004000 2.770499 0.353326 16 1 0 -0.604056 3.634888 0.153480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337448 0.000000 3 C 2.444199 1.449225 0.000000 4 C 3.377949 2.846720 1.957572 0.000000 5 C 2.859576 2.658590 2.539012 1.433739 0.000000 6 C 2.733439 3.158911 3.350360 2.441980 1.355737 7 H 3.573543 4.109132 4.127934 2.956345 2.191479 8 H 2.276282 3.081338 3.689465 3.290463 2.155385 9 H 3.189684 2.784099 2.907486 2.149576 1.073211 10 H 3.889752 3.592359 2.616425 1.073864 2.144507 11 H 4.025726 3.169028 2.076138 1.071441 2.194210 12 H 2.613863 2.119697 1.071523 1.924255 2.715980 13 H 3.330813 2.099364 1.069680 2.420626 3.136676 14 H 2.088642 1.072857 2.166624 3.554224 3.254088 15 H 1.069080 2.069079 2.637066 3.231416 2.877722 16 H 1.070528 2.123626 3.430947 4.278958 3.494579 6 7 8 9 10 6 C 0.000000 7 H 1.075858 0.000000 8 H 1.072363 1.725238 0.000000 9 H 2.112106 3.026304 2.641197 0.000000 10 H 2.687933 2.817709 3.597155 3.056148 0.000000 11 H 3.409874 3.979421 4.218846 2.489764 1.824213 12 H 3.231891 3.777162 3.631689 3.411517 2.114924 13 H 4.183238 4.990987 4.583451 3.238596 3.179201 14 H 3.888032 4.916052 3.743112 3.018185 4.440300 15 H 2.455718 3.032943 2.101443 3.525890 3.446723 16 H 3.174901 4.005833 2.404838 3.627617 4.830048 11 12 13 14 15 11 H 0.000000 12 H 2.355175 0.000000 13 H 2.014491 1.958454 0.000000 14 H 3.644353 3.058203 2.349719 0.000000 15 H 4.058504 2.357874 3.674392 3.024538 0.000000 16 H 4.921295 3.682922 4.217647 2.459818 1.836559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340866 1.160241 -0.261217 2 6 0 1.480398 -0.047492 0.296168 3 6 0 0.868077 -1.237795 -0.259255 4 6 0 -1.086713 -1.186833 -0.168225 5 6 0 -1.163749 0.048250 0.555822 6 6 0 -1.384301 1.234625 -0.062155 7 1 0 -2.185580 1.499728 -0.729345 8 1 0 -0.726564 2.080257 -0.014707 9 1 0 -0.972731 0.013535 1.611326 10 1 0 -1.607437 -1.232147 -1.106295 11 1 0 -0.916561 -2.120222 0.329589 12 1 0 0.498348 -1.105251 -1.256197 13 1 0 1.097846 -2.111636 0.313304 14 1 0 2.015679 -0.148028 1.220501 15 1 0 0.801487 1.231860 -1.181474 16 1 0 1.668039 2.065925 0.206466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5997616 3.4855383 2.2637897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0307362097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.508903830 A.U. after 13 cycles Convg = 0.5931D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009508441 -0.020317870 0.005296716 2 6 0.002587096 0.023510163 0.013538485 3 6 0.031446971 0.032606361 -0.037243700 4 6 -0.045645505 -0.012412406 -0.005421560 5 6 0.027166110 0.018003614 -0.032558574 6 6 0.004120554 0.006845863 -0.008222743 7 1 0.015217305 -0.026585569 0.025291799 8 1 -0.024780817 0.010279426 -0.038474541 9 1 -0.017392212 0.003894278 0.029096474 10 1 -0.001578623 -0.000354461 0.014377342 11 1 0.015632568 -0.005825945 -0.035869139 12 1 -0.010340639 -0.022506100 0.046654187 13 1 0.016412235 -0.012764715 0.013880364 14 1 -0.001214102 -0.000442694 -0.002959363 15 1 -0.000157459 0.005589780 0.007759438 16 1 -0.001965043 0.000480275 0.004854815 ------------------------------------------------------------------- Cartesian Forces: Max 0.046654187 RMS 0.020153045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037714762 RMS 0.011128464 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02293 0.00451 0.01133 0.01807 0.02082 Eigenvalues --- 0.02684 0.03058 0.03346 0.03872 0.04392 Eigenvalues --- 0.04946 0.05664 0.06125 0.06473 0.06824 Eigenvalues --- 0.07804 0.08457 0.08710 0.09273 0.09956 Eigenvalues --- 0.11096 0.11990 0.14063 0.14521 0.15965 Eigenvalues --- 0.15972 0.18338 0.21633 0.37221 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37241 0.37261 0.40622 0.43080 Eigenvalues --- 0.44363 0.454421000.000001000.000001000.00000 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: R6 D25 A10 D24 D27 1 0.63526 -0.24455 -0.23387 -0.22382 -0.21077 D37 D29 D6 R16 D40 1 -0.19642 -0.18854 -0.18754 -0.18375 -0.17126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02111 0.03455 -0.02078 -0.02293 2 R2 0.00058 -0.00658 0.00392 0.00451 3 R3 0.00111 0.00051 -0.00733 0.01133 4 R4 -0.03391 -0.07936 0.02601 0.01807 5 R5 -0.00043 -0.00361 -0.02558 0.02082 6 R6 0.23799 0.63526 0.03978 0.02684 7 R7 -0.00273 -0.00930 -0.01897 0.03058 8 R8 -0.00296 -0.00092 -0.03916 0.03346 9 R9 -0.02539 -0.05684 -0.02022 0.03872 10 R10 -0.00233 -0.00138 -0.00218 0.04392 11 R11 -0.00292 -0.01504 0.02836 0.04946 12 R12 0.03015 0.03142 -0.00857 0.05664 13 R13 -0.00040 -0.00619 0.02691 0.06125 14 R14 0.00159 -0.00235 -0.01513 0.06473 15 R15 0.00103 -0.00677 -0.00301 0.06824 16 R16 -0.24749 -0.18375 0.00288 0.07804 17 A1 0.01696 0.01159 -0.01541 0.08457 18 A2 -0.01783 -0.01656 -0.01138 0.08710 19 A3 0.00507 0.01181 -0.01051 0.09273 20 A4 0.00186 -0.01965 -0.00905 0.09956 21 A5 -0.00557 0.00135 -0.00142 0.11096 22 A6 0.00329 0.01983 0.02021 0.11990 23 A7 -0.01035 -0.05647 -0.03252 0.14063 24 A8 0.04219 0.05283 -0.01008 0.14521 25 A9 0.03148 0.05002 -0.00090 0.15965 26 A10 0.06051 -0.23387 0.00180 0.15972 27 A11 0.08799 0.02221 -0.00804 0.18338 28 A12 -0.12738 -0.02878 0.01773 0.21633 29 A13 -0.06653 -0.07932 0.00279 0.37221 30 A14 0.02144 0.04107 0.00242 0.37227 31 A15 -0.04531 -0.12664 -0.00035 0.37230 32 A16 0.02131 0.01007 0.00000 0.37230 33 A17 0.00677 0.03964 0.00000 0.37230 34 A18 0.01276 0.02785 0.00004 0.37230 35 A19 -0.00224 -0.01727 -0.00062 0.37231 36 A20 0.00489 0.02078 -0.00014 0.37231 37 A21 -0.00288 -0.00222 -0.00263 0.37241 38 A22 -0.07577 -0.04463 0.00306 0.37261 39 A23 -0.02111 0.02242 -0.00766 0.40622 40 A24 0.09955 0.02843 -0.00952 0.43080 41 A25 0.06798 0.09854 0.02450 0.44363 42 A26 -0.05654 0.00253 -0.00605 0.45442 43 A27 0.03172 -0.02792 0.000001000.00000 44 A28 0.03720 0.07253 0.000001000.00000 45 A29 -0.13520 -0.06508 0.000001000.00000 46 A30 0.10663 0.05431 0.000001000.00000 47 D1 -0.01470 -0.04250 0.000001000.00000 48 D2 -0.00675 -0.07239 0.000001000.00000 49 D3 0.03913 0.04527 0.000001000.00000 50 D4 0.04709 0.01539 0.000001000.00000 51 D5 0.06997 0.08276 0.000001000.00000 52 D6 0.14977 -0.18754 0.000001000.00000 53 D7 -0.05392 0.05868 0.000001000.00000 54 D8 0.06186 0.11145 0.000001000.00000 55 D9 0.14166 -0.15884 0.000001000.00000 56 D10 -0.06202 0.08738 0.000001000.00000 57 D11 0.00352 -0.03618 0.000001000.00000 58 D12 -0.00513 -0.05796 0.000001000.00000 59 D13 -0.01102 -0.08412 0.000001000.00000 60 D14 -0.06481 -0.02854 0.000001000.00000 61 D15 -0.07346 -0.05032 0.000001000.00000 62 D16 -0.07934 -0.07648 0.000001000.00000 63 D17 0.08917 0.00897 0.000001000.00000 64 D18 0.08052 -0.01281 0.000001000.00000 65 D19 0.07464 -0.03897 0.000001000.00000 66 D20 -0.01704 -0.02772 0.000001000.00000 67 D21 -0.01319 -0.04845 0.000001000.00000 68 D22 -0.00794 -0.02868 0.000001000.00000 69 D23 -0.00409 -0.04942 0.000001000.00000 70 D24 -0.11055 -0.22382 0.000001000.00000 71 D25 -0.10670 -0.24455 0.000001000.00000 72 D26 -0.27653 -0.08766 0.000001000.00000 73 D27 -0.33289 -0.21077 0.000001000.00000 74 D28 -0.28018 -0.06542 0.000001000.00000 75 D29 -0.33654 -0.18854 0.000001000.00000 76 D30 -0.04481 0.01272 0.000001000.00000 77 D31 -0.03685 -0.01716 0.000001000.00000 78 D32 0.02490 -0.01828 0.000001000.00000 79 D33 0.21339 0.01563 0.000001000.00000 80 D34 -0.21115 -0.15902 0.000001000.00000 81 D35 0.01837 -0.05568 0.000001000.00000 82 D36 0.20685 -0.02177 0.000001000.00000 83 D37 -0.21769 -0.19642 0.000001000.00000 84 D38 0.00734 -0.03051 0.000001000.00000 85 D39 0.19583 0.00339 0.000001000.00000 86 D40 -0.22871 -0.17126 0.000001000.00000 87 D41 -0.05971 -0.03609 0.000001000.00000 88 D42 -0.06337 -0.01385 0.000001000.00000 RFO step: Lambda0=1.226892383D-02 Lambda=-7.77430929D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.05464642 RMS(Int)= 0.00532191 Iteration 2 RMS(Cart)= 0.00639912 RMS(Int)= 0.00196429 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00196426 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00196426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52741 -0.01589 0.00000 0.00052 0.00080 2.52821 R2 2.02027 0.00110 0.00000 -0.00137 -0.00137 2.01890 R3 2.02301 0.00113 0.00000 0.00140 0.00140 2.02440 R4 2.73864 0.01826 0.00000 -0.01556 -0.01507 2.72357 R5 2.02741 0.00162 0.00000 0.00086 0.00086 2.02827 R6 3.69927 0.00757 0.00000 0.24173 0.24190 3.94117 R7 2.02488 0.00128 0.00000 -0.00377 -0.00377 2.02111 R8 2.02140 -0.00082 0.00000 0.00025 0.00025 2.02166 R9 2.70937 0.00422 0.00000 -0.01743 -0.01787 2.69151 R10 2.02931 0.00068 0.00000 0.00025 0.00025 2.02956 R11 2.02473 0.00192 0.00000 -0.00151 -0.00151 2.02322 R12 2.56197 -0.01284 0.00000 -0.00129 -0.00154 2.56043 R13 2.02808 0.00190 0.00000 -0.00037 -0.00037 2.02771 R14 2.03308 0.00324 0.00000 0.00210 0.00210 2.03517 R15 2.02647 0.00174 0.00000 -0.00086 -0.00086 2.02561 R16 5.16545 0.01967 0.00000 0.01666 0.01649 5.18194 A1 2.06220 -0.00032 0.00000 0.01129 0.00993 2.07213 A2 2.15317 0.00201 0.00000 -0.00679 -0.00669 2.14649 A3 2.06414 -0.00122 0.00000 0.00070 0.00012 2.06426 A4 2.13871 0.01085 0.00000 0.00864 0.00785 2.14656 A5 2.08947 -0.00500 0.00000 -0.00702 -0.00666 2.08281 A6 2.05335 -0.00591 0.00000 -0.00129 -0.00087 2.05247 A7 1.96353 -0.00827 0.00000 -0.03499 -0.03397 1.92955 A8 1.98316 -0.00055 0.00000 0.02743 0.02826 2.01141 A9 1.95526 0.00575 0.00000 0.02723 0.02717 1.98243 A10 1.26137 0.03771 0.00000 0.04784 0.04792 1.30928 A11 1.78326 -0.00350 0.00000 0.00657 0.00695 1.79021 A12 2.30929 -0.01449 0.00000 -0.06742 -0.06868 2.24061 A13 1.67053 0.00797 0.00000 0.00271 0.00215 1.67268 A14 2.02918 -0.01837 0.00000 -0.04035 -0.04070 1.98848 A15 1.41046 0.02475 0.00000 0.04209 0.04269 1.45315 A16 2.03918 -0.00034 0.00000 -0.00351 -0.00356 2.03562 A17 2.12274 -0.00072 0.00000 0.00336 0.00280 2.12554 A18 2.03322 -0.00533 0.00000 -0.00082 -0.00027 2.03295 A19 2.13220 0.00654 0.00000 0.00660 0.00722 2.13942 A20 2.04794 -0.00502 0.00000 -0.00187 -0.00226 2.04569 A21 2.10083 -0.00176 0.00000 -0.00594 -0.00637 2.09446 A22 2.23886 -0.00167 0.00000 -0.02315 -0.02513 2.21373 A23 2.17744 0.00258 0.00000 0.00491 -0.00434 2.17309 A24 1.86496 -0.00048 0.00000 0.02308 0.03124 1.89620 A25 1.66919 -0.00827 0.00000 0.01670 0.01610 1.68529 A26 1.11282 0.01062 0.00000 0.03906 0.03950 1.15231 A27 1.82333 0.00301 0.00000 0.00346 0.00336 1.82669 A28 1.41739 0.00569 0.00000 0.03537 0.03670 1.45409 A29 2.35191 -0.01370 0.00000 -0.07358 -0.07708 2.27483 A30 0.94368 0.01051 0.00000 0.07734 0.08448 1.02816 D1 -0.06161 -0.00314 0.00000 -0.03754 -0.03732 -0.09893 D2 -3.13987 -0.00170 0.00000 -0.04381 -0.04373 3.09959 D3 2.98632 0.00285 0.00000 0.02889 0.02911 3.01543 D4 -0.09194 0.00430 0.00000 0.02262 0.02270 -0.06924 D5 -1.15560 -0.01250 0.00000 -0.01139 -0.01098 -1.16659 D6 0.23567 0.02739 0.00000 0.03977 0.03972 0.27539 D7 3.13013 -0.00655 0.00000 -0.01489 -0.01486 3.11527 D8 1.92390 -0.01390 0.00000 -0.00545 -0.00489 1.91901 D9 -2.96801 0.02599 0.00000 0.04571 0.04582 -2.92219 D10 -0.07356 -0.00795 0.00000 -0.00895 -0.00876 -0.08232 D11 -0.07799 0.00767 0.00000 0.02012 0.01934 -0.05865 D12 2.08153 0.00426 0.00000 -0.00045 -0.00090 2.08063 D13 -2.19286 0.00895 0.00000 0.01626 0.01531 -2.17755 D14 -1.97768 -0.00574 0.00000 -0.03264 -0.03203 -2.00971 D15 0.18184 -0.00915 0.00000 -0.05322 -0.05228 0.12957 D16 2.19064 -0.00446 0.00000 -0.03651 -0.03607 2.15457 D17 2.02181 0.00831 0.00000 0.03927 0.03887 2.06068 D18 -2.10185 0.00490 0.00000 0.01870 0.01863 -2.08323 D19 -0.09306 0.00959 0.00000 0.03541 0.03483 -0.05822 D20 1.70300 -0.01354 0.00000 -0.05307 -0.05387 1.64913 D21 -1.36737 -0.00957 0.00000 -0.03313 -0.03361 -1.40099 D22 -0.44898 0.00347 0.00000 -0.00455 -0.00489 -0.45386 D23 2.76384 0.00744 0.00000 0.01539 0.01537 2.77921 D24 -3.13655 0.02036 0.00000 -0.00190 -0.00224 -3.13879 D25 0.07626 0.02433 0.00000 0.01803 0.01802 0.09428 D26 0.94233 -0.01072 0.00000 -0.07734 -0.07759 0.86473 D27 -2.12362 -0.01913 0.00000 -0.17329 -0.17471 -2.29833 D28 -2.27260 -0.01492 0.00000 -0.09768 -0.09821 -2.37081 D29 0.94464 -0.02334 0.00000 -0.19364 -0.19533 0.74931 D30 1.04121 0.00453 0.00000 0.01457 0.01539 1.05660 D31 -2.03705 0.00597 0.00000 0.00830 0.00898 -2.02806 D32 0.05227 0.00460 0.00000 0.01021 0.00869 0.06096 D33 -2.33596 0.01141 0.00000 0.06377 0.06133 -2.27463 D34 2.59239 -0.01326 0.00000 -0.13695 -0.13230 2.46009 D35 2.12370 0.00677 0.00000 0.00831 0.00678 2.13048 D36 -0.26453 0.01359 0.00000 0.06187 0.05943 -0.20511 D37 -1.61937 -0.01108 0.00000 -0.13885 -0.13421 -1.75358 D38 -2.15736 0.00475 0.00000 0.00986 0.00835 -2.14901 D39 1.73759 0.01156 0.00000 0.06342 0.06099 1.79859 D40 0.38276 -0.01311 0.00000 -0.13730 -0.13264 0.25012 D41 -1.53201 0.00467 0.00000 0.01073 0.01275 -1.51926 D42 1.53625 0.00047 0.00000 -0.00962 -0.00787 1.52838 Item Value Threshold Converged? Maximum Force 0.037715 0.000450 NO RMS Force 0.011128 0.000300 NO Maximum Displacement 0.255921 0.001800 NO RMS Displacement 0.059070 0.001200 NO Predicted change in Energy=-3.097844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050953 2.723058 0.227175 2 6 0 -0.612219 1.519226 0.066980 3 6 0 0.152560 0.299451 0.000162 4 6 0 1.317433 0.259323 -1.729318 5 6 0 0.830820 1.488097 -2.260265 6 6 0 1.461593 2.670312 -2.059504 7 1 0 2.507992 2.877260 -2.208105 8 1 0 0.976679 3.570301 -1.737223 9 1 0 -0.116168 1.463998 -2.764249 10 1 0 2.373345 0.200335 -1.542119 11 1 0 0.809983 -0.668201 -1.898040 12 1 0 1.162182 0.374602 0.344987 13 1 0 -0.449953 -0.578347 -0.104490 14 1 0 -1.674414 1.448252 -0.069799 15 1 0 1.001567 2.779764 0.401436 16 1 0 -0.604974 3.637815 0.164767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337869 0.000000 3 C 2.442708 1.441250 0.000000 4 C 3.430793 2.921917 2.085580 0.000000 5 C 2.913762 2.738503 2.642432 1.424283 0.000000 6 C 2.742167 3.185534 3.402466 2.437759 1.354921 7 H 3.535897 4.093407 4.131537 2.915520 2.178393 8 H 2.373333 3.160167 3.794224 3.328476 2.151841 9 H 3.246245 2.874887 3.011702 2.139517 1.073018 10 H 3.920683 3.638992 2.705613 1.073998 2.133881 11 H 4.093701 3.266313 2.229737 1.070642 2.186610 12 H 2.645906 2.129776 1.069527 2.083299 2.852544 13 H 3.341927 2.110816 1.069814 2.542718 3.249298 14 H 2.085414 1.073315 2.159276 3.621976 3.328052 15 H 1.068354 2.074879 2.652129 3.315495 2.963479 16 H 1.071268 2.120858 3.427190 4.324051 3.544513 6 7 8 9 10 6 C 0.000000 7 H 1.076968 0.000000 8 H 1.071908 1.745552 0.000000 9 H 2.107413 3.031967 2.585655 0.000000 10 H 2.683238 2.761810 3.653137 3.047641 0.000000 11 H 3.405339 3.943307 4.244826 2.480795 1.823495 12 H 3.337889 3.820049 3.818704 3.533880 2.249101 13 H 4.246160 5.011572 4.681066 3.370000 3.262535 14 H 3.909847 4.909881 3.783080 3.112626 4.484348 15 H 2.505958 3.014717 2.280225 3.605847 3.508937 16 H 3.186557 3.987420 2.474621 3.680156 4.857995 11 12 13 14 15 11 H 0.000000 12 H 2.498531 0.000000 13 H 2.193704 1.925908 0.000000 14 H 3.740865 3.061216 2.368039 0.000000 15 H 4.148826 2.411180 3.693208 3.025866 0.000000 16 H 4.979865 3.715357 4.227595 2.448043 1.836637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347507 -1.168988 -0.248246 2 6 0 -1.504965 0.038365 0.306189 3 6 0 -0.942907 1.239962 -0.257245 4 6 0 1.139597 1.192340 -0.154505 5 6 0 1.221887 -0.046198 0.543948 6 6 0 1.389388 -1.231738 -0.090283 7 1 0 2.125848 -1.464037 -0.840964 8 1 0 0.803772 -2.109477 0.098437 9 1 0 1.059402 -0.023209 1.604343 10 1 0 1.624186 1.238284 -1.111862 11 1 0 1.009630 2.122287 0.359870 12 1 0 -0.617731 1.158743 -1.272899 13 1 0 -1.183099 2.124465 0.294539 14 1 0 -2.028230 0.124297 1.239363 15 1 0 -0.859424 -1.239060 -1.196004 16 1 0 -1.667314 -2.074749 0.226027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668285 3.3280875 2.1918100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5930953432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.536842586 A.U. after 15 cycles Convg = 0.5969D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005647266 -0.016356377 0.004860484 2 6 0.001768540 0.015321137 0.011451785 3 6 0.030916799 0.025935918 -0.042198745 4 6 -0.039121282 -0.008721598 0.009313826 5 6 0.021084853 0.018072993 -0.022886917 6 6 0.000344740 0.004935739 -0.010822907 7 1 0.009357566 -0.021290624 0.026057803 8 1 -0.016744437 0.005594893 -0.034269607 9 1 -0.015561761 0.003691291 0.024834250 10 1 -0.001397304 -0.001609877 0.013946952 11 1 0.010236431 -0.002986261 -0.026152050 12 1 -0.008321539 -0.017032131 0.032746189 13 1 0.014017445 -0.010615979 0.008828908 14 1 -0.000996772 -0.000554697 -0.004019361 15 1 0.001097948 0.005302219 0.004889995 16 1 -0.001033961 0.000313355 0.003419396 ------------------------------------------------------------------- Cartesian Forces: Max 0.042198745 RMS 0.016899670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026298602 RMS 0.008744048 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01217 0.00483 0.01251 0.01695 0.01926 Eigenvalues --- 0.02477 0.03188 0.03370 0.04104 0.04639 Eigenvalues --- 0.05242 0.05850 0.06043 0.06814 0.06974 Eigenvalues --- 0.07725 0.08306 0.08666 0.09182 0.09673 Eigenvalues --- 0.10859 0.12810 0.14207 0.14407 0.15956 Eigenvalues --- 0.15979 0.18340 0.21702 0.37220 0.37226 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37235 0.37243 0.37273 0.40872 0.43256 Eigenvalues --- 0.44372 0.455061000.000001000.000001000.00000 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: R6 D25 A10 D24 R16 1 0.49875 -0.29658 -0.27286 -0.23391 -0.23060 D9 D6 D27 D37 A15 1 -0.20779 -0.19792 -0.18872 -0.18258 -0.16632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02285 0.02465 -0.02973 -0.01217 2 R2 0.00076 -0.00397 -0.01064 0.00483 3 R3 0.00137 0.00046 0.01906 0.01251 4 R4 -0.03618 -0.06989 -0.04727 0.01695 5 R5 -0.00030 -0.00238 0.00998 0.01926 6 R6 0.25543 0.49875 0.02303 0.02477 7 R7 -0.00270 -0.00485 -0.01501 0.03188 8 R8 -0.00268 -0.00131 -0.01599 0.03370 9 R9 -0.02559 -0.04951 0.00752 0.04104 10 R10 -0.00217 0.00033 -0.00118 0.04639 11 R11 -0.00278 -0.01575 0.01732 0.05242 12 R12 0.03081 0.01420 -0.00169 0.05850 13 R13 -0.00032 -0.00363 -0.01370 0.06043 14 R14 0.00174 -0.00281 -0.01145 0.06814 15 R15 0.00115 -0.00481 -0.00335 0.06974 16 R16 -0.25145 -0.23060 0.00260 0.07725 17 A1 0.01578 0.00414 -0.00831 0.08306 18 A2 -0.01924 -0.01179 -0.01036 0.08666 19 A3 0.00490 0.00880 -0.00645 0.09182 20 A4 -0.00125 -0.01353 -0.00554 0.09673 21 A5 -0.00434 -0.00009 -0.00004 0.10859 22 A6 0.00521 0.01315 -0.00581 0.12810 23 A7 -0.01015 -0.04210 0.00546 0.14207 24 A8 0.04778 0.05771 0.02058 0.14407 25 A9 0.03763 0.06218 0.00194 0.15956 26 A10 0.07516 -0.27286 -0.00081 0.15979 27 A11 0.09463 -0.03781 -0.00515 0.18340 28 A12 -0.15310 -0.00249 0.01151 0.21702 29 A13 -0.07303 -0.07734 0.00213 0.37220 30 A14 0.01883 0.02711 0.00151 0.37226 31 A15 -0.03610 -0.16632 0.00017 0.37230 32 A16 0.02212 0.02630 0.00000 0.37230 33 A17 0.00811 0.04854 0.00002 0.37230 34 A18 0.01087 0.02503 -0.00038 0.37231 35 A19 -0.00161 -0.01235 -0.00010 0.37231 36 A20 0.00458 0.02299 -0.00084 0.37235 37 A21 -0.00334 -0.00565 0.00145 0.37243 38 A22 -0.08646 -0.03249 0.00316 0.37273 39 A23 -0.03743 0.01185 0.00547 0.40872 40 A24 0.12279 0.01979 -0.00430 0.43256 41 A25 0.06351 0.09333 0.01810 0.44372 42 A26 -0.04534 -0.01396 -0.00557 0.45506 43 A27 0.03375 -0.03919 0.000001000.00000 44 A28 0.04332 0.06237 0.000001000.00000 45 A29 -0.14087 -0.10466 0.000001000.00000 46 A30 0.13473 0.07039 0.000001000.00000 47 D1 -0.01758 -0.02520 0.000001000.00000 48 D2 -0.00959 -0.01556 0.000001000.00000 49 D3 0.04579 0.02558 0.000001000.00000 50 D4 0.05378 0.03521 0.000001000.00000 51 D5 0.06234 0.11559 0.000001000.00000 52 D6 0.15961 -0.19792 0.000001000.00000 53 D7 -0.07255 0.15226 0.000001000.00000 54 D8 0.05419 0.10572 0.000001000.00000 55 D9 0.15146 -0.20779 0.000001000.00000 56 D10 -0.08069 0.14239 0.000001000.00000 57 D11 0.00219 -0.07868 0.000001000.00000 58 D12 -0.00760 -0.08280 0.000001000.00000 59 D13 -0.00982 -0.12557 0.000001000.00000 60 D14 -0.07298 -0.06565 0.000001000.00000 61 D15 -0.08278 -0.06978 0.000001000.00000 62 D16 -0.08499 -0.11254 0.000001000.00000 63 D17 0.09592 -0.04802 0.000001000.00000 64 D18 0.08613 -0.05214 0.000001000.00000 65 D19 0.08391 -0.09491 0.000001000.00000 66 D20 -0.01876 0.00673 0.000001000.00000 67 D21 -0.01397 -0.05594 0.000001000.00000 68 D22 -0.00349 0.01317 0.000001000.00000 69 D23 0.00131 -0.04950 0.000001000.00000 70 D24 -0.10565 -0.23391 0.000001000.00000 71 D25 -0.10086 -0.29658 0.000001000.00000 72 D26 -0.26755 -0.13168 0.000001000.00000 73 D27 -0.33958 -0.18872 0.000001000.00000 74 D28 -0.27207 -0.06588 0.000001000.00000 75 D29 -0.34410 -0.12293 0.000001000.00000 76 D30 -0.03655 0.00949 0.000001000.00000 77 D31 -0.02857 0.01913 0.000001000.00000 78 D32 0.01909 -0.04219 0.000001000.00000 79 D33 0.19157 0.00732 0.000001000.00000 80 D34 -0.19062 -0.14727 0.000001000.00000 81 D35 0.01330 -0.07751 0.000001000.00000 82 D36 0.18578 -0.02800 0.000001000.00000 83 D37 -0.19641 -0.18258 0.000001000.00000 84 D38 0.00248 -0.05453 0.000001000.00000 85 D39 0.17496 -0.00503 0.000001000.00000 86 D40 -0.20723 -0.15961 0.000001000.00000 87 D41 -0.05910 -0.02570 0.000001000.00000 88 D42 -0.06362 0.04010 0.000001000.00000 RFO step: Lambda0=2.426018258D-02 Lambda=-6.00086886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.05755511 RMS(Int)= 0.00576634 Iteration 2 RMS(Cart)= 0.00440720 RMS(Int)= 0.00355024 Iteration 3 RMS(Cart)= 0.00004782 RMS(Int)= 0.00354997 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00354997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52821 -0.01111 0.00000 0.00194 0.00230 2.53051 R2 2.01890 0.00216 0.00000 0.00109 0.00109 2.01999 R3 2.02440 0.00060 0.00000 0.00094 0.00094 2.02535 R4 2.72357 0.01160 0.00000 -0.02762 -0.02748 2.69609 R5 2.02827 0.00154 0.00000 0.00152 0.00152 2.02979 R6 3.94117 -0.01354 0.00000 0.16642 0.16635 4.10752 R7 2.02111 0.00151 0.00000 -0.00106 -0.00106 2.02005 R8 2.02166 -0.00005 0.00000 0.00090 0.00090 2.02255 R9 2.69151 0.00492 0.00000 -0.02015 -0.02031 2.67120 R10 2.02956 0.00115 0.00000 0.00232 0.00232 2.03188 R11 2.02322 0.00186 0.00000 -0.00464 -0.00464 2.01858 R12 2.56043 -0.01398 0.00000 -0.01546 -0.01583 2.54460 R13 2.02771 0.00199 0.00000 0.00110 0.00110 2.02881 R14 2.03517 0.00141 0.00000 -0.00086 -0.00086 2.03431 R15 2.02561 0.00197 0.00000 -0.00003 -0.00003 2.02559 R16 5.18194 0.01251 0.00000 -0.05738 -0.05732 5.12463 A1 2.07213 -0.00017 0.00000 0.01030 0.00945 2.08158 A2 2.14649 0.00168 0.00000 -0.00735 -0.00742 2.13907 A3 2.06426 -0.00144 0.00000 -0.00183 -0.00192 2.06234 A4 2.14656 0.00759 0.00000 0.00571 0.00528 2.15184 A5 2.08281 -0.00314 0.00000 -0.00501 -0.00496 2.07785 A6 2.05247 -0.00453 0.00000 -0.00200 -0.00193 2.05054 A7 1.92955 -0.00435 0.00000 -0.02458 -0.02396 1.90559 A8 2.01141 0.00091 0.00000 0.04277 0.04104 2.05246 A9 1.98243 0.00483 0.00000 0.04662 0.04500 2.02744 A10 1.30928 0.02630 0.00000 -0.03111 -0.03011 1.27917 A11 1.79021 -0.00484 0.00000 -0.04967 -0.04864 1.74157 A12 2.24061 -0.01255 0.00000 -0.05804 -0.06050 2.18012 A13 1.67268 0.00791 0.00000 -0.00011 -0.00045 1.67223 A14 1.98848 -0.01559 0.00000 -0.05227 -0.05238 1.93610 A15 1.45315 0.01613 0.00000 -0.02005 -0.01953 1.43362 A16 2.03562 0.00054 0.00000 0.01658 0.01608 2.05169 A17 2.12554 -0.00161 0.00000 0.00927 0.00851 2.13405 A18 2.03295 -0.00297 0.00000 0.00610 0.00447 2.03742 A19 2.13942 0.00503 0.00000 0.00831 0.00841 2.14783 A20 2.04569 -0.00289 0.00000 0.00651 0.00646 2.05215 A21 2.09446 -0.00238 0.00000 -0.01392 -0.01405 2.08041 A22 2.21373 0.00049 0.00000 -0.01704 -0.02348 2.19025 A23 2.17309 -0.00058 0.00000 -0.01273 -0.02580 2.14729 A24 1.89620 0.00002 0.00000 0.02886 0.04697 1.94317 A25 1.68529 -0.00784 0.00000 0.02701 0.02696 1.71226 A26 1.15231 0.00806 0.00000 0.02719 0.02715 1.17946 A27 1.82669 0.00263 0.00000 -0.01038 -0.01041 1.81628 A28 1.45409 0.00279 0.00000 0.03208 0.03277 1.48686 A29 2.27483 -0.01504 0.00000 -0.13952 -0.14431 2.13052 A30 1.02816 0.01267 0.00000 0.12655 0.13749 1.16564 D1 -0.09893 -0.00164 0.00000 -0.03473 -0.03474 -0.13367 D2 3.09959 0.00015 0.00000 -0.00695 -0.00701 3.09258 D3 3.01543 0.00141 0.00000 0.01437 0.01441 3.02985 D4 -0.06924 0.00320 0.00000 0.04215 0.04215 -0.02709 D5 -1.16659 -0.00915 0.00000 0.03374 0.03393 -1.13266 D6 0.27539 0.01953 0.00000 0.00103 0.00039 0.27579 D7 3.11527 -0.00322 0.00000 0.08337 0.08397 -3.08395 D8 1.91901 -0.01088 0.00000 0.00632 0.00650 1.92552 D9 -2.92219 0.01780 0.00000 -0.02639 -0.02703 -2.94923 D10 -0.08232 -0.00495 0.00000 0.05595 0.05654 -0.02577 D11 -0.05865 0.00519 0.00000 -0.02215 -0.02279 -0.08144 D12 2.08063 0.00420 0.00000 -0.02404 -0.02470 2.05593 D13 -2.17755 0.00665 0.00000 -0.03055 -0.03062 -2.20817 D14 -2.00971 -0.00420 0.00000 -0.06239 -0.06243 -2.07214 D15 0.12957 -0.00520 0.00000 -0.06427 -0.06434 0.06523 D16 2.15457 -0.00275 0.00000 -0.07078 -0.07026 2.08431 D17 2.06068 0.00596 0.00000 -0.00801 -0.00830 2.05238 D18 -2.08323 0.00496 0.00000 -0.00990 -0.01022 -2.09344 D19 -0.05822 0.00741 0.00000 -0.01641 -0.01614 -0.07436 D20 1.64913 -0.00873 0.00000 -0.02573 -0.02653 1.62260 D21 -1.40099 -0.00561 0.00000 -0.03634 -0.03696 -1.43794 D22 -0.45386 0.00456 0.00000 0.02984 0.02979 -0.42407 D23 2.77921 0.00767 0.00000 0.01922 0.01936 2.79857 D24 -3.13879 0.01504 0.00000 -0.04890 -0.04945 3.09494 D25 0.09428 0.01815 0.00000 -0.05951 -0.05988 0.03440 D26 0.86473 -0.01194 0.00000 -0.15083 -0.15149 0.71324 D27 -2.29833 -0.01638 0.00000 -0.21118 -0.21208 -2.51041 D28 -2.37081 -0.01516 0.00000 -0.13885 -0.13984 -2.51065 D29 0.74931 -0.01959 0.00000 -0.19921 -0.20043 0.54888 D30 1.05660 0.00332 0.00000 0.01005 0.01029 1.06689 D31 -2.02806 0.00511 0.00000 0.03782 0.03802 -1.99005 D32 0.06096 0.00302 0.00000 -0.01505 -0.01723 0.04373 D33 -2.27463 0.00915 0.00000 0.06679 0.05975 -2.21488 D34 2.46009 -0.01117 0.00000 -0.17110 -0.16235 2.29774 D35 2.13048 0.00542 0.00000 -0.01873 -0.02052 2.10996 D36 -0.20511 0.01155 0.00000 0.06311 0.05646 -0.14865 D37 -1.75358 -0.00878 0.00000 -0.17479 -0.16564 -1.91922 D38 -2.14901 0.00353 0.00000 -0.01466 -0.01668 -2.16569 D39 1.79859 0.00966 0.00000 0.06718 0.06030 1.85889 D40 0.25012 -0.01067 0.00000 -0.17072 -0.16180 0.08832 D41 -1.51926 0.00605 0.00000 0.02345 0.02516 -1.49410 D42 1.52838 0.00284 0.00000 0.03543 0.03681 1.56519 Item Value Threshold Converged? Maximum Force 0.026299 0.000450 NO RMS Force 0.008744 0.000300 NO Maximum Displacement 0.347478 0.001800 NO RMS Displacement 0.058873 0.001200 NO Predicted change in Energy=-1.678214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018839 2.719506 0.230961 2 6 0 -0.604875 1.522212 0.103655 3 6 0 0.122906 0.296602 0.042745 4 6 0 1.331708 0.272799 -1.763578 5 6 0 0.839059 1.492256 -2.281564 6 6 0 1.434469 2.679177 -2.058214 7 1 0 2.496210 2.856796 -2.064392 8 1 0 0.887371 3.590681 -1.921100 9 1 0 -0.092625 1.465707 -2.814362 10 1 0 2.378714 0.220827 -1.524437 11 1 0 0.826386 -0.656250 -1.913728 12 1 0 1.144684 0.311300 0.356503 13 1 0 -0.456838 -0.589193 -0.114682 14 1 0 -1.668858 1.474431 -0.035585 15 1 0 1.032967 2.769571 0.414840 16 1 0 -0.566967 3.638824 0.175336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339088 0.000000 3 C 2.434334 1.426708 0.000000 4 C 3.433443 2.966133 2.173607 0.000000 5 C 2.924878 2.788389 2.710143 1.413537 0.000000 6 C 2.711836 3.189228 3.436697 2.426525 1.346544 7 H 3.407780 4.012265 4.077646 2.850192 2.157611 8 H 2.492294 3.256531 3.910506 3.351207 2.129708 9 H 3.294154 2.963177 3.094563 2.134455 1.073598 10 H 3.882406 3.639518 2.747812 1.075227 2.135489 11 H 4.087765 3.296064 2.287049 1.068189 2.179803 12 H 2.677499 2.142707 1.068967 2.128662 2.906451 13 H 3.355413 2.127820 1.070289 2.580849 3.272179 14 H 2.084183 1.074119 2.145656 3.665143 3.366658 15 H 1.068931 2.082130 2.661248 3.326953 2.989938 16 H 1.071767 2.118164 3.415253 4.323710 3.552607 6 7 8 9 10 6 C 0.000000 7 H 1.076513 0.000000 8 H 1.071895 1.774115 0.000000 9 H 2.091957 3.033093 2.504761 0.000000 10 H 2.687005 2.693267 3.706395 3.053056 0.000000 11 H 3.393481 3.892622 4.247375 2.481617 1.824975 12 H 3.394359 3.763895 4.001003 3.594158 2.251433 13 H 4.246952 4.939302 4.747778 3.412263 3.268623 14 H 3.895264 4.834748 3.816803 3.194713 4.491219 15 H 2.507064 2.880153 2.480330 3.659886 3.473892 16 H 3.148875 3.874403 2.551952 3.726356 4.821718 11 12 13 14 15 11 H 0.000000 12 H 2.488255 0.000000 13 H 2.210820 1.896780 0.000000 14 H 3.780670 3.069629 2.394534 0.000000 15 H 4.147427 2.461499 3.712305 3.029873 0.000000 16 H 4.975266 3.746329 4.239382 2.437877 1.836505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305730 -1.193414 -0.256038 2 6 0 -1.523115 0.001759 0.307399 3 6 0 -1.025768 1.224663 -0.233571 4 6 0 1.146468 1.207771 -0.158228 5 6 0 1.256242 -0.021787 0.530410 6 6 0 1.401395 -1.204539 -0.096653 7 1 0 2.023849 -1.383873 -0.956461 8 1 0 0.953627 -2.112048 0.256746 9 1 0 1.144219 -0.005277 1.598020 10 1 0 1.565538 1.263273 -1.146869 11 1 0 0.989879 2.134148 0.350037 12 1 0 -0.683192 1.215153 -1.246113 13 1 0 -1.220755 2.107752 0.338836 14 1 0 -2.031311 0.048161 1.252552 15 1 0 -0.840901 -1.241121 -1.217429 16 1 0 -1.597910 -2.112877 0.210763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626657 3.2687523 2.1675742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8803793112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553174470 A.U. after 14 cycles Convg = 0.5522D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000739126 -0.010148731 0.003873044 2 6 -0.000366189 0.007441493 0.009475318 3 6 0.028246747 0.019023834 -0.041429697 4 6 -0.032202853 -0.004516648 0.015572556 5 6 0.015738972 0.008066646 -0.022040251 6 6 -0.001748042 0.009727500 -0.009129535 7 1 0.002818034 -0.013784529 0.023651246 8 1 -0.006445904 0.002042094 -0.027684619 9 1 -0.013258469 0.002050773 0.020476328 10 1 -0.002465957 -0.001300780 0.010747036 11 1 0.008412118 -0.003390354 -0.023749474 12 1 -0.007347502 -0.012534928 0.028044627 13 1 0.009224267 -0.007063033 0.009005127 14 1 -0.000649604 -0.000579797 -0.003439389 15 1 0.000857932 0.004737083 0.004357760 16 1 -0.000074422 0.000229377 0.002269922 ------------------------------------------------------------------- Cartesian Forces: Max 0.041429697 RMS 0.014165341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022299508 RMS 0.007227870 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01129 0.00471 0.01412 0.01924 0.01999 Eigenvalues --- 0.02665 0.03332 0.03599 0.04116 0.04728 Eigenvalues --- 0.05169 0.05962 0.06064 0.06897 0.07019 Eigenvalues --- 0.07648 0.08274 0.08382 0.09049 0.09547 Eigenvalues --- 0.10641 0.12187 0.14094 0.14358 0.15946 Eigenvalues --- 0.15974 0.18385 0.21770 0.37220 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37237 0.37243 0.37273 0.41048 0.43350 Eigenvalues --- 0.44384 0.455821000.000001000.000001000.00000 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: R6 D25 R16 A10 D24 1 0.51039 -0.30594 -0.26990 -0.24942 -0.23564 D6 D9 D27 D37 A29 1 -0.21767 -0.20229 -0.17142 -0.15570 -0.14389 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04117 0.02883 -0.02600 -0.01129 2 R2 0.00147 -0.00170 -0.00774 0.00471 3 R3 0.00188 -0.00016 -0.00035 0.01412 4 R4 -0.02784 -0.07016 -0.00369 0.01924 5 R5 -0.00006 -0.00177 -0.03971 0.01999 6 R6 0.28749 0.51039 0.02989 0.02665 7 R7 -0.00213 -0.00510 0.02391 0.03332 8 R8 -0.00204 -0.00259 0.00676 0.03599 9 R9 -0.03139 -0.04600 0.00053 0.04116 10 R10 -0.00180 -0.00141 0.00205 0.04728 11 R11 -0.00229 -0.01148 0.01038 0.05169 12 R12 0.01981 0.02686 -0.00666 0.05962 13 R13 -0.00007 -0.00340 -0.00435 0.06064 14 R14 0.00186 -0.00392 -0.00555 0.06897 15 R15 0.00166 -0.00343 -0.00114 0.07019 16 R16 -0.28554 -0.26990 -0.00158 0.07648 17 A1 0.01888 0.00407 -0.00650 0.08274 18 A2 -0.02426 -0.00915 -0.00290 0.08382 19 A3 0.00365 0.00424 -0.00736 0.09049 20 A4 0.00525 -0.01126 -0.00209 0.09547 21 A5 -0.01485 0.00044 -0.00045 0.10641 22 A6 0.00378 0.01190 -0.00661 0.12187 23 A7 -0.02380 -0.05709 0.00366 0.14094 24 A8 0.07079 0.03767 0.01456 0.14358 25 A9 0.08214 0.04915 -0.00024 0.15946 26 A10 0.11109 -0.24942 -0.00184 0.15974 27 A11 -0.01164 0.00242 -0.00236 0.18385 28 A12 -0.18074 -0.01864 0.00782 0.21770 29 A13 -0.06402 -0.07423 0.00143 0.37220 30 A14 0.01272 0.01507 0.00066 0.37227 31 A15 -0.03330 -0.14330 0.00017 0.37230 32 A16 0.02728 0.01712 0.00000 0.37230 33 A17 -0.00597 0.04634 -0.00035 0.37230 34 A18 0.00936 0.01415 0.00019 0.37231 35 A19 0.01861 -0.01097 0.00014 0.37231 36 A20 -0.00461 0.01719 -0.00031 0.37237 37 A21 -0.01412 -0.00137 0.00070 0.37243 38 A22 -0.08575 -0.03279 0.00264 0.37273 39 A23 -0.05934 0.02117 0.00222 0.41048 40 A24 0.13932 0.00928 -0.00353 0.43350 41 A25 0.09408 0.08385 0.00854 0.44384 42 A26 -0.03952 -0.00086 0.00036 0.45582 43 A27 0.02329 -0.04565 0.000001000.00000 44 A28 0.03484 0.08237 0.000001000.00000 45 A29 -0.13208 -0.14389 0.000001000.00000 46 A30 0.16261 0.08842 0.000001000.00000 47 D1 -0.06364 -0.00245 0.000001000.00000 48 D2 0.01950 -0.01857 0.000001000.00000 49 D3 0.03082 0.04368 0.000001000.00000 50 D4 0.11396 0.02757 0.000001000.00000 51 D5 0.10515 0.08847 0.000001000.00000 52 D6 0.24161 -0.21767 0.000001000.00000 53 D7 0.08871 0.09552 0.000001000.00000 54 D8 0.02237 0.10385 0.000001000.00000 55 D9 0.15883 -0.20229 0.000001000.00000 56 D10 0.00594 0.11090 0.000001000.00000 57 D11 0.00215 -0.07892 0.000001000.00000 58 D12 0.00447 -0.09253 0.000001000.00000 59 D13 0.00296 -0.12822 0.000001000.00000 60 D14 -0.10537 -0.06764 0.000001000.00000 61 D15 -0.10305 -0.08125 0.000001000.00000 62 D16 -0.10456 -0.11694 0.000001000.00000 63 D17 0.07968 -0.04580 0.000001000.00000 64 D18 0.08200 -0.05941 0.000001000.00000 65 D19 0.08049 -0.09509 0.000001000.00000 66 D20 -0.00798 -0.02155 0.000001000.00000 67 D21 -0.00560 -0.09186 0.000001000.00000 68 D22 0.00734 0.00139 0.000001000.00000 69 D23 0.00971 -0.06891 0.000001000.00000 70 D24 -0.08761 -0.23564 0.000001000.00000 71 D25 -0.08523 -0.30594 0.000001000.00000 72 D26 -0.24306 -0.13316 0.000001000.00000 73 D27 -0.33266 -0.17142 0.000001000.00000 74 D28 -0.24503 -0.06097 0.000001000.00000 75 D29 -0.33462 -0.09922 0.000001000.00000 76 D30 -0.05889 0.04206 0.000001000.00000 77 D31 0.02425 0.02595 0.000001000.00000 78 D32 0.02212 -0.06063 0.000001000.00000 79 D33 0.15689 -0.02241 0.000001000.00000 80 D34 -0.14399 -0.12729 0.000001000.00000 81 D35 0.00811 -0.08904 0.000001000.00000 82 D36 0.14288 -0.05082 0.000001000.00000 83 D37 -0.15800 -0.15570 0.000001000.00000 84 D38 0.00087 -0.06906 0.000001000.00000 85 D39 0.13565 -0.03084 0.000001000.00000 86 D40 -0.16524 -0.13572 0.000001000.00000 87 D41 -0.06402 -0.00034 0.000001000.00000 88 D42 -0.06598 0.07186 0.000001000.00000 RFO step: Lambda0=2.095915458D-02 Lambda=-4.84971693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.05762662 RMS(Int)= 0.00419508 Iteration 2 RMS(Cart)= 0.00341019 RMS(Int)= 0.00254602 Iteration 3 RMS(Cart)= 0.00001325 RMS(Int)= 0.00254600 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00254600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53051 -0.00462 0.00000 0.01031 0.01040 2.54091 R2 2.01999 0.00182 0.00000 0.00226 0.00226 2.02224 R3 2.02535 0.00012 0.00000 -0.00012 -0.00012 2.02523 R4 2.69609 0.00750 0.00000 -0.02832 -0.02801 2.66808 R5 2.02979 0.00112 0.00000 0.00135 0.00135 2.03114 R6 4.10752 -0.01377 0.00000 0.15059 0.15069 4.25821 R7 2.02005 0.00104 0.00000 -0.00172 -0.00172 2.01834 R8 2.02255 -0.00048 0.00000 -0.00056 -0.00056 2.02199 R9 2.67120 0.00411 0.00000 -0.01622 -0.01651 2.65468 R10 2.03188 0.00005 0.00000 -0.00038 -0.00038 2.03150 R11 2.01858 0.00231 0.00000 -0.00044 -0.00044 2.01814 R12 2.54460 -0.00435 0.00000 0.00484 0.00474 2.54934 R13 2.02881 0.00129 0.00000 0.00039 0.00039 2.02919 R14 2.03431 0.00037 0.00000 -0.00263 -0.00263 2.03169 R15 2.02559 0.00149 0.00000 0.00049 0.00049 2.02608 R16 5.12463 0.00794 0.00000 -0.09256 -0.09264 5.03198 A1 2.08158 0.00029 0.00000 0.01030 0.00942 2.09100 A2 2.13907 0.00134 0.00000 -0.00531 -0.00514 2.13393 A3 2.06234 -0.00167 0.00000 -0.00572 -0.00568 2.05666 A4 2.15184 0.00569 0.00000 0.00370 0.00359 2.15543 A5 2.07785 -0.00226 0.00000 -0.00286 -0.00282 2.07503 A6 2.05054 -0.00350 0.00000 -0.00119 -0.00113 2.04941 A7 1.90559 -0.00340 0.00000 -0.03125 -0.03063 1.87495 A8 2.05246 0.00062 0.00000 0.02730 0.02684 2.07929 A9 2.02744 0.00286 0.00000 0.03179 0.03136 2.05880 A10 1.27917 0.02230 0.00000 -0.01434 -0.01384 1.26533 A11 1.74157 -0.00194 0.00000 -0.00677 -0.00629 1.73527 A12 2.18012 -0.00787 0.00000 -0.05001 -0.05017 2.12995 A13 1.67223 0.00724 0.00000 0.00129 0.00049 1.67272 A14 1.93610 -0.01320 0.00000 -0.04930 -0.04897 1.88713 A15 1.43362 0.01443 0.00000 -0.00156 -0.00122 1.43240 A16 2.05169 0.00053 0.00000 0.00955 0.00910 2.06079 A17 2.13405 -0.00163 0.00000 0.00737 0.00714 2.14119 A18 2.03742 -0.00226 0.00000 0.00121 0.00055 2.03797 A19 2.14783 0.00355 0.00000 0.00637 0.00631 2.15414 A20 2.05215 -0.00268 0.00000 0.00133 0.00132 2.05347 A21 2.08041 -0.00109 0.00000 -0.00694 -0.00694 2.07347 A22 2.19025 0.00021 0.00000 -0.01807 -0.02161 2.16864 A23 2.14729 -0.00096 0.00000 -0.00495 -0.01498 2.13232 A24 1.94317 0.00062 0.00000 0.02103 0.03407 1.97724 A25 1.71226 -0.00593 0.00000 0.01903 0.01867 1.73092 A26 1.17946 0.00707 0.00000 0.03434 0.03438 1.21385 A27 1.81628 0.00112 0.00000 -0.01666 -0.01663 1.79965 A28 1.48686 0.00250 0.00000 0.04385 0.04400 1.53086 A29 2.13052 -0.01560 0.00000 -0.15909 -0.16181 1.96870 A30 1.16564 0.01373 0.00000 0.13279 0.13854 1.30419 D1 -0.13367 -0.00126 0.00000 -0.01437 -0.01437 -0.14804 D2 3.09258 -0.00004 0.00000 -0.00922 -0.00920 3.08337 D3 3.02985 0.00112 0.00000 0.02588 0.02587 3.05572 D4 -0.02709 0.00234 0.00000 0.03102 0.03104 0.00395 D5 -1.13266 -0.00749 0.00000 0.01453 0.01481 -1.11785 D6 0.27579 0.01692 0.00000 -0.00958 -0.00983 0.26596 D7 -3.08395 -0.00443 0.00000 0.02573 0.02605 -3.05790 D8 1.92552 -0.00865 0.00000 0.00938 0.00963 1.93515 D9 -2.94923 0.01577 0.00000 -0.01473 -0.01500 -2.96423 D10 -0.02577 -0.00559 0.00000 0.02058 0.02087 -0.00490 D11 -0.08144 0.00332 0.00000 -0.02623 -0.02625 -0.10768 D12 2.05593 0.00286 0.00000 -0.03271 -0.03273 2.02320 D13 -2.20817 0.00519 0.00000 -0.03350 -0.03336 -2.24153 D14 -2.07214 -0.00344 0.00000 -0.05740 -0.05757 -2.12971 D15 0.06523 -0.00390 0.00000 -0.06388 -0.06406 0.00117 D16 2.08431 -0.00157 0.00000 -0.06466 -0.06469 2.01963 D17 2.05238 0.00414 0.00000 -0.00674 -0.00661 2.04577 D18 -2.09344 0.00368 0.00000 -0.01322 -0.01310 -2.10654 D19 -0.07436 0.00601 0.00000 -0.01400 -0.01373 -0.08808 D20 1.62260 -0.00821 0.00000 -0.04174 -0.04195 1.58065 D21 -1.43794 -0.00505 0.00000 -0.05247 -0.05248 -1.49043 D22 -0.42407 0.00269 0.00000 0.01250 0.01262 -0.41146 D23 2.79857 0.00585 0.00000 0.00177 0.00208 2.80065 D24 3.09494 0.01332 0.00000 -0.04249 -0.04281 3.05214 D25 0.03440 0.01648 0.00000 -0.05322 -0.05334 -0.01894 D26 0.71324 -0.01075 0.00000 -0.13539 -0.13518 0.57806 D27 -2.51041 -0.01293 0.00000 -0.16742 -0.16756 -2.67797 D28 -2.51065 -0.01402 0.00000 -0.12411 -0.12416 -2.63481 D29 0.54888 -0.01621 0.00000 -0.15614 -0.15654 0.39235 D30 1.06689 0.00361 0.00000 0.03478 0.03500 1.10189 D31 -1.99005 0.00482 0.00000 0.03993 0.04017 -1.94988 D32 0.04373 0.00161 0.00000 -0.03128 -0.03333 0.01040 D33 -2.21488 0.00582 0.00000 0.02332 0.01815 -2.19673 D34 2.29774 -0.00737 0.00000 -0.12514 -0.11813 2.17961 D35 2.10996 0.00381 0.00000 -0.02968 -0.03137 2.07859 D36 -0.14865 0.00803 0.00000 0.02492 0.02011 -0.12854 D37 -1.91922 -0.00516 0.00000 -0.12354 -0.11617 -2.03539 D38 -2.16569 0.00222 0.00000 -0.02737 -0.02930 -2.19499 D39 1.85889 0.00644 0.00000 0.02723 0.02217 1.88106 D40 0.08832 -0.00675 0.00000 -0.12123 -0.11411 -0.02579 D41 -1.49410 0.00737 0.00000 0.04272 0.04358 -1.45052 D42 1.56519 0.00409 0.00000 0.05399 0.05461 1.61979 Item Value Threshold Converged? Maximum Force 0.022300 0.000450 NO RMS Force 0.007228 0.000300 NO Maximum Displacement 0.295172 0.001800 NO RMS Displacement 0.058010 0.001200 NO Predicted change in Energy=-1.137482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023223 2.714854 0.231073 2 6 0 -0.592657 1.524571 0.122219 3 6 0 0.095288 0.292411 0.078193 4 6 0 1.344064 0.283359 -1.797454 5 6 0 0.841075 1.490789 -2.309874 6 6 0 1.392970 2.694546 -2.052333 7 1 0 2.445571 2.859302 -1.908194 8 1 0 0.821091 3.601189 -2.074044 9 1 0 -0.065923 1.449516 -2.883202 10 1 0 2.379290 0.248051 -1.509809 11 1 0 0.853042 -0.653810 -1.942847 12 1 0 1.120670 0.258450 0.375153 13 1 0 -0.477174 -0.596119 -0.088178 14 1 0 -1.657920 1.502076 -0.019117 15 1 0 1.074816 2.753822 0.425495 16 1 0 -0.511956 3.642239 0.185317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344593 0.000000 3 C 2.428331 1.411887 0.000000 4 C 3.430992 2.996104 2.253347 0.000000 5 C 2.936602 2.823439 2.774017 1.404798 0.000000 6 C 2.662811 3.168632 3.463144 2.425113 1.349053 7 H 3.234980 3.890361 4.007304 2.803758 2.146761 8 H 2.595332 3.336854 4.013343 3.370163 2.123630 9 H 3.362697 3.052152 3.183510 2.127635 1.073803 10 H 3.829731 3.622911 2.782154 1.075025 2.133215 11 H 4.094194 3.331649 2.356720 1.067956 2.175812 12 H 2.694266 2.145351 1.068058 2.184204 2.967526 13 H 3.363757 2.134228 1.069990 2.648021 3.320979 14 H 2.087981 1.074833 2.132252 3.695898 3.390084 15 H 1.070125 2.093681 2.671823 3.334244 3.021942 16 H 1.071705 2.120144 3.406107 4.319521 3.561658 6 7 8 9 10 6 C 0.000000 7 H 1.075123 0.000000 8 H 1.072156 1.793554 0.000000 9 H 2.090170 3.040680 2.463986 0.000000 10 H 2.693045 2.642297 3.740305 3.051031 0.000000 11 H 3.393376 3.857371 4.257141 2.480473 1.824913 12 H 3.449841 3.705870 4.154783 3.666541 2.266565 13 H 4.264248 4.877994 4.821467 3.487966 3.300461 14 H 3.855370 4.716917 3.843760 3.277224 4.482611 15 H 2.498873 2.708542 2.651435 3.734967 3.424317 16 H 3.087708 3.707120 2.623626 3.797735 4.770038 11 12 13 14 15 11 H 0.000000 12 H 2.505388 0.000000 13 H 2.283112 1.870313 0.000000 14 H 3.827991 3.069629 2.408600 0.000000 15 H 4.155742 2.496302 3.727551 3.038485 0.000000 16 H 4.984811 3.761853 4.247315 2.436251 1.834343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262574 -1.213009 -0.262911 2 6 0 -1.524195 -0.030040 0.320243 3 6 0 -1.100818 1.209289 -0.207242 4 6 0 1.152242 1.222650 -0.173814 5 6 0 1.292151 0.007312 0.516720 6 6 0 1.395023 -1.189091 -0.098082 7 1 0 1.872793 -1.341688 -1.049049 8 1 0 1.090884 -2.101991 0.374817 9 1 0 1.250811 0.035898 1.589347 10 1 0 1.501488 1.270623 -1.189395 11 1 0 0.991983 2.153701 0.324173 12 1 0 -0.764822 1.255855 -1.220003 13 1 0 -1.289817 2.090715 0.369166 14 1 0 -2.011150 -0.019819 1.278385 15 1 0 -0.827076 -1.239590 -1.240051 16 1 0 -1.526067 -2.146369 0.193120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5412467 3.2338983 2.1528482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2537653423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.564046294 A.U. after 13 cycles Convg = 0.3192D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003017007 -0.006994099 -0.000170167 2 6 -0.001418718 0.004411060 0.010343670 3 6 0.025751102 0.013770812 -0.038479466 4 6 -0.027176047 -0.001153060 0.017892495 5 6 0.014809034 0.003670574 -0.020196718 6 6 -0.006380639 0.006909708 -0.005625354 7 1 -0.000827195 -0.008504264 0.018758830 8 1 -0.000198776 0.000099099 -0.020949470 9 1 -0.011739357 0.001414453 0.016521496 10 1 -0.002468556 -0.001268968 0.009052037 11 1 0.006901278 -0.002544812 -0.020782644 12 1 -0.005660538 -0.008318967 0.023580152 13 1 0.005575324 -0.005100822 0.007124257 14 1 -0.000230440 -0.000128331 -0.003284767 15 1 -0.000144544 0.003514043 0.004842367 16 1 0.000191066 0.000223572 0.001373281 ------------------------------------------------------------------- Cartesian Forces: Max 0.038479466 RMS 0.012081993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018419405 RMS 0.005933553 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01204 0.00464 0.01463 0.01926 0.02153 Eigenvalues --- 0.02821 0.03586 0.03828 0.04177 0.04891 Eigenvalues --- 0.05225 0.05948 0.06175 0.07028 0.07198 Eigenvalues --- 0.07677 0.08062 0.08238 0.08907 0.09539 Eigenvalues --- 0.10460 0.11822 0.14033 0.14341 0.15941 Eigenvalues --- 0.15987 0.18429 0.21840 0.37223 0.37227 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37237 0.37244 0.37273 0.41173 0.43409 Eigenvalues --- 0.44378 0.456181000.000001000.000001000.00000 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: R6 R16 D25 D24 A10 1 0.49913 -0.31722 -0.30770 -0.24004 -0.23930 D6 D9 D27 A29 D37 1 -0.22112 -0.21145 -0.15763 -0.15323 -0.12993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04315 0.02687 -0.02273 -0.01204 2 R2 0.00169 -0.00260 -0.00606 0.00464 3 R3 0.00205 -0.00020 -0.00283 0.01463 4 R4 -0.02597 -0.06642 0.00488 0.01926 5 R5 -0.00001 -0.00200 -0.02621 0.02153 6 R6 0.29859 0.49913 0.02462 0.02821 7 R7 -0.00198 -0.00245 -0.02909 0.03586 8 R8 -0.00190 -0.00133 -0.00084 0.03828 9 R9 -0.03338 -0.04760 -0.00616 0.04177 10 R10 -0.00174 -0.00124 0.00237 0.04891 11 R11 -0.00212 -0.01005 0.00440 0.05225 12 R12 0.02043 0.02660 -0.00439 0.05948 13 R13 -0.00001 -0.00260 -0.00293 0.06175 14 R14 0.00193 -0.00290 -0.00198 0.07028 15 R15 0.00183 -0.00438 -0.00054 0.07198 16 R16 -0.29862 -0.31722 -0.00103 0.07677 17 A1 0.01558 -0.00130 -0.00225 0.08062 18 A2 -0.02405 -0.00595 -0.00295 0.08238 19 A3 0.00322 0.00444 -0.00620 0.08907 20 A4 0.00414 -0.01043 0.00044 0.09539 21 A5 -0.01523 -0.00223 -0.00092 0.10460 22 A6 0.00457 0.01339 -0.00578 0.11822 23 A7 -0.02330 -0.05943 0.00186 0.14033 24 A8 0.07848 0.02387 0.01078 0.14341 25 A9 0.08898 0.03985 -0.00029 0.15941 26 A10 0.12771 -0.23930 -0.00109 0.15987 27 A11 -0.01128 0.00909 -0.00201 0.18429 28 A12 -0.19280 -0.01116 0.00466 0.21840 29 A13 -0.07288 -0.07362 0.00161 0.37223 30 A14 0.01739 0.00197 0.00047 0.37227 31 A15 -0.02961 -0.12774 0.00013 0.37230 32 A16 0.02638 0.01606 0.00004 0.37230 33 A17 -0.00741 0.04035 0.00016 0.37231 34 A18 0.00759 0.00831 0.00013 0.37231 35 A19 0.01824 -0.01556 -0.00053 0.37232 36 A20 -0.00430 0.01886 -0.00010 0.37237 37 A21 -0.01409 0.00072 -0.00008 0.37244 38 A22 -0.09130 -0.03353 0.00144 0.37273 39 A23 -0.07754 0.02288 0.00259 0.41173 40 A24 0.15973 0.00649 -0.00265 0.43409 41 A25 0.09356 0.07923 0.00497 0.44378 42 A26 -0.03476 0.01650 -0.00010 0.45618 43 A27 0.02469 -0.05154 0.000001000.00000 44 A28 0.03636 0.10003 0.000001000.00000 45 A29 -0.12966 -0.15323 0.000001000.00000 46 A30 0.17307 0.09195 0.000001000.00000 47 D1 -0.06719 -0.01328 0.000001000.00000 48 D2 0.02070 -0.02382 0.000001000.00000 49 D3 0.03441 0.04105 0.000001000.00000 50 D4 0.12230 0.03050 0.000001000.00000 51 D5 0.10281 0.08265 0.000001000.00000 52 D6 0.25651 -0.22112 0.000001000.00000 53 D7 0.08483 0.09069 0.000001000.00000 54 D8 0.01516 0.09233 0.000001000.00000 55 D9 0.16886 -0.21145 0.000001000.00000 56 D10 -0.00281 0.10037 0.000001000.00000 57 D11 0.00192 -0.08008 0.000001000.00000 58 D12 0.00381 -0.09491 0.000001000.00000 59 D13 0.00308 -0.12399 0.000001000.00000 60 D14 -0.11145 -0.07043 0.000001000.00000 61 D15 -0.10956 -0.08525 0.000001000.00000 62 D16 -0.11029 -0.11434 0.000001000.00000 63 D17 0.08699 -0.05499 0.000001000.00000 64 D18 0.08888 -0.06981 0.000001000.00000 65 D19 0.08815 -0.09890 0.000001000.00000 66 D20 -0.00344 -0.04305 0.000001000.00000 67 D21 -0.00021 -0.11070 0.000001000.00000 68 D22 0.01261 -0.00462 0.000001000.00000 69 D23 0.01584 -0.07228 0.000001000.00000 70 D24 -0.08517 -0.24004 0.000001000.00000 71 D25 -0.08194 -0.30770 0.000001000.00000 72 D26 -0.23140 -0.11057 0.000001000.00000 73 D27 -0.32556 -0.15763 0.000001000.00000 74 D28 -0.23427 -0.04150 0.000001000.00000 75 D29 -0.32843 -0.08856 0.000001000.00000 76 D30 -0.05612 0.04934 0.000001000.00000 77 D31 0.03178 0.03880 0.000001000.00000 78 D32 0.01825 -0.06852 0.000001000.00000 79 D33 0.13601 -0.04046 0.000001000.00000 80 D34 -0.11776 -0.10156 0.000001000.00000 81 D35 0.00404 -0.09690 0.000001000.00000 82 D36 0.12179 -0.06883 0.000001000.00000 83 D37 -0.13198 -0.12993 0.000001000.00000 84 D38 -0.00286 -0.07519 0.000001000.00000 85 D39 0.11490 -0.04712 0.000001000.00000 86 D40 -0.13887 -0.10822 0.000001000.00000 87 D41 -0.07039 0.01588 0.000001000.00000 88 D42 -0.07326 0.08495 0.000001000.00000 RFO step: Lambda0=1.749898002D-02 Lambda=-3.68228689D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.05596376 RMS(Int)= 0.00323021 Iteration 2 RMS(Cart)= 0.00281907 RMS(Int)= 0.00184528 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00184528 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00184528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54091 -0.00299 0.00000 0.00929 0.00916 2.55007 R2 2.02224 0.00087 0.00000 0.00055 0.00055 2.02279 R3 2.02523 0.00004 0.00000 -0.00020 -0.00020 2.02503 R4 2.66808 0.00535 0.00000 -0.02515 -0.02475 2.64333 R5 2.03114 0.00066 0.00000 0.00066 0.00066 2.03180 R6 4.25821 -0.01377 0.00000 0.12819 0.12841 4.38662 R7 2.01834 0.00139 0.00000 0.00056 0.00056 2.01890 R8 2.02199 0.00015 0.00000 0.00093 0.00093 2.02291 R9 2.65468 0.00169 0.00000 -0.01842 -0.01880 2.63588 R10 2.03150 0.00009 0.00000 -0.00021 -0.00021 2.03129 R11 2.01814 0.00189 0.00000 0.00019 0.00019 2.01834 R12 2.54934 -0.00328 0.00000 0.00544 0.00552 2.55486 R13 2.02919 0.00104 0.00000 0.00068 0.00068 2.02988 R14 2.03169 0.00040 0.00000 -0.00164 -0.00164 2.03005 R15 2.02608 0.00061 0.00000 -0.00101 -0.00101 2.02507 R16 5.03198 0.00368 0.00000 -0.13347 -0.13365 4.89834 A1 2.09100 0.00015 0.00000 0.00555 0.00429 2.09529 A2 2.13393 0.00116 0.00000 -0.00306 -0.00279 2.13114 A3 2.05666 -0.00143 0.00000 -0.00492 -0.00482 2.05184 A4 2.15543 0.00380 0.00000 0.00146 0.00130 2.15673 A5 2.07503 -0.00176 0.00000 -0.00429 -0.00426 2.07076 A6 2.04941 -0.00213 0.00000 0.00197 0.00204 2.05145 A7 1.87495 -0.00227 0.00000 -0.02901 -0.02845 1.84650 A8 2.07929 0.00032 0.00000 0.01806 0.01795 2.09724 A9 2.05880 0.00175 0.00000 0.02281 0.02242 2.08122 A10 1.26533 0.01842 0.00000 -0.00881 -0.00869 1.25664 A11 1.73527 -0.00135 0.00000 0.00047 0.00083 1.73611 A12 2.12995 -0.00502 0.00000 -0.03549 -0.03552 2.09442 A13 1.67272 0.00607 0.00000 -0.00062 -0.00163 1.67109 A14 1.88713 -0.01125 0.00000 -0.05208 -0.05142 1.83570 A15 1.43240 0.01247 0.00000 0.00871 0.00894 1.44134 A16 2.06079 0.00101 0.00000 0.01072 0.01011 2.07091 A17 2.14119 -0.00202 0.00000 0.00212 0.00206 2.14325 A18 2.03797 -0.00152 0.00000 0.00049 0.00019 2.03816 A19 2.15414 0.00190 0.00000 0.00088 0.00078 2.15492 A20 2.05347 -0.00150 0.00000 0.00387 0.00389 2.05736 A21 2.07347 -0.00059 0.00000 -0.00458 -0.00451 2.06897 A22 2.16864 -0.00038 0.00000 -0.01925 -0.01986 2.14878 A23 2.13232 -0.00104 0.00000 -0.00297 -0.01157 2.12075 A24 1.97724 0.00127 0.00000 0.01900 0.02754 2.00478 A25 1.73092 -0.00524 0.00000 0.01560 0.01495 1.74588 A26 1.21385 0.00689 0.00000 0.04747 0.04772 1.26157 A27 1.79965 0.00056 0.00000 -0.02102 -0.02092 1.77873 A28 1.53086 0.00303 0.00000 0.05515 0.05530 1.58616 A29 1.96870 -0.01395 0.00000 -0.15543 -0.15683 1.81188 A30 1.30419 0.01207 0.00000 0.12831 0.13129 1.43548 D1 -0.14804 -0.00194 0.00000 -0.02557 -0.02547 -0.17351 D2 3.08337 -0.00052 0.00000 -0.01399 -0.01385 3.06952 D3 3.05572 0.00040 0.00000 0.02150 0.02147 3.07719 D4 0.00395 0.00182 0.00000 0.03308 0.03308 0.03703 D5 -1.11785 -0.00608 0.00000 0.01354 0.01394 -1.10391 D6 0.26596 0.01429 0.00000 -0.00758 -0.00760 0.25835 D7 -3.05790 -0.00377 0.00000 0.02063 0.02091 -3.03699 D8 1.93515 -0.00747 0.00000 0.00182 0.00214 1.93729 D9 -2.96423 0.01290 0.00000 -0.01930 -0.01940 -2.98363 D10 -0.00490 -0.00516 0.00000 0.00891 0.00912 0.00421 D11 -0.10768 0.00189 0.00000 -0.03040 -0.03018 -0.13786 D12 2.02320 0.00207 0.00000 -0.03584 -0.03558 1.98761 D13 -2.24153 0.00413 0.00000 -0.03289 -0.03272 -2.27425 D14 -2.12971 -0.00251 0.00000 -0.05369 -0.05371 -2.18342 D15 0.00117 -0.00234 0.00000 -0.05913 -0.05912 -0.05795 D16 2.01963 -0.00027 0.00000 -0.05618 -0.05626 1.96337 D17 2.04577 0.00229 0.00000 -0.01630 -0.01611 2.02966 D18 -2.10654 0.00246 0.00000 -0.02174 -0.02152 -2.12806 D19 -0.08808 0.00453 0.00000 -0.01879 -0.01865 -0.10674 D20 1.58065 -0.00731 0.00000 -0.05251 -0.05238 1.52827 D21 -1.49043 -0.00407 0.00000 -0.05526 -0.05493 -1.54536 D22 -0.41146 0.00186 0.00000 0.00590 0.00617 -0.40529 D23 2.80065 0.00510 0.00000 0.00315 0.00362 2.80427 D24 3.05214 0.01128 0.00000 -0.04247 -0.04270 3.00944 D25 -0.01894 0.01452 0.00000 -0.04522 -0.04525 -0.06419 D26 0.57806 -0.00808 0.00000 -0.10614 -0.10563 0.47243 D27 -2.67797 -0.00982 0.00000 -0.14176 -0.14136 -2.81933 D28 -2.63481 -0.01138 0.00000 -0.10304 -0.10274 -2.73755 D29 0.39235 -0.01312 0.00000 -0.13866 -0.13847 0.25387 D30 1.10189 0.00311 0.00000 0.03761 0.03786 1.13975 D31 -1.94988 0.00453 0.00000 0.04919 0.04947 -1.90041 D32 0.01040 0.00068 0.00000 -0.03776 -0.04016 -0.02976 D33 -2.19673 0.00324 0.00000 -0.00293 -0.00601 -2.20274 D34 2.17961 -0.00435 0.00000 -0.09074 -0.08534 2.09427 D35 2.07859 0.00247 0.00000 -0.03797 -0.03991 2.03868 D36 -0.12854 0.00504 0.00000 -0.00314 -0.00577 -0.13431 D37 -2.03539 -0.00255 0.00000 -0.09096 -0.08509 -2.12048 D38 -2.19499 0.00134 0.00000 -0.03297 -0.03530 -2.23029 D39 1.88106 0.00391 0.00000 0.00186 -0.00115 1.87991 D40 -0.02579 -0.00369 0.00000 -0.08596 -0.08048 -0.10626 D41 -1.45052 0.00715 0.00000 0.05208 0.05259 -1.39793 D42 1.61979 0.00384 0.00000 0.05519 0.05548 1.67527 Item Value Threshold Converged? Maximum Force 0.018419 0.000450 NO RMS Force 0.005934 0.000300 NO Maximum Displacement 0.286430 0.001800 NO RMS Displacement 0.056051 0.001200 NO Predicted change in Energy=-7.503060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070678 2.710160 0.224280 2 6 0 -0.576476 1.529465 0.134055 3 6 0 0.073583 0.291206 0.106628 4 6 0 1.356633 0.293786 -1.827848 5 6 0 0.838641 1.484432 -2.337408 6 6 0 1.338477 2.704068 -2.036597 7 1 0 2.362924 2.865756 -1.756622 8 1 0 0.767779 3.597451 -2.193276 9 1 0 -0.040442 1.427348 -2.952051 10 1 0 2.376644 0.278691 -1.489051 11 1 0 0.884914 -0.652853 -1.976524 12 1 0 1.100613 0.217663 0.391560 13 1 0 -0.499643 -0.596735 -0.063368 14 1 0 -1.641222 1.535370 -0.015286 15 1 0 1.119175 2.731723 0.438702 16 1 0 -0.446809 3.647714 0.185203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349441 0.000000 3 C 2.421815 1.398790 0.000000 4 C 3.421078 3.018755 2.321298 0.000000 5 C 2.941840 2.848283 2.825316 1.394849 0.000000 6 C 2.592087 3.123855 3.466306 2.419373 1.351975 7 H 3.033575 3.741712 3.916770 2.762739 2.137477 8 H 2.667923 3.391174 4.086896 3.375572 2.119114 9 H 3.427395 3.133977 3.264864 2.121464 1.074166 10 H 3.763645 3.594416 2.801863 1.074912 2.130487 11 H 4.100778 3.369379 2.426732 1.068058 2.168032 12 H 2.702090 2.144705 1.068356 2.235423 3.020033 13 H 3.368021 2.136728 1.070480 2.711490 3.360583 14 H 2.090006 1.075184 2.122113 3.716725 3.397729 15 H 1.070416 2.100826 2.675754 3.337240 3.056341 16 H 1.071600 2.122831 3.397518 4.307390 3.563108 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.071623 1.808461 0.000000 9 H 2.090332 3.045364 2.436864 0.000000 10 H 2.694449 2.600902 3.754803 3.049933 0.000000 11 H 3.387956 3.822758 4.257439 2.476928 1.825010 12 H 3.483495 3.636002 4.267918 3.734311 2.273473 13 H 4.262349 4.801067 4.871762 3.557002 3.327457 14 H 3.785520 4.564577 3.846960 3.346454 4.460322 15 H 2.485148 2.526722 2.792897 3.813569 3.363751 16 H 3.002350 3.503818 2.671125 3.864909 4.703757 11 12 13 14 15 11 H 0.000000 12 H 2.532222 0.000000 13 H 2.362268 1.852302 0.000000 14 H 3.875066 3.069126 2.418964 0.000000 15 H 4.164559 2.514570 3.735141 3.042558 0.000000 16 H 4.994139 3.768600 4.252050 2.434916 1.831832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231869 -1.212222 -0.269426 2 6 0 -1.517628 -0.040483 0.335850 3 6 0 -1.147468 1.206423 -0.178758 4 6 0 1.173731 1.219129 -0.195982 5 6 0 1.325135 0.021045 0.502068 6 6 0 1.354286 -1.191400 -0.095398 7 1 0 1.680694 -1.338921 -1.108175 8 1 0 1.179435 -2.092585 0.457476 9 1 0 1.359113 0.065580 1.574772 10 1 0 1.447306 1.248377 -1.235086 11 1 0 1.034313 2.159143 0.291546 12 1 0 -0.825327 1.294152 -1.193605 13 1 0 -1.324120 2.086350 0.404722 14 1 0 -1.974369 -0.060945 1.308984 15 1 0 -0.838330 -1.219376 -1.264849 16 1 0 -1.475842 -2.156729 0.174094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342033 3.2274823 2.1539512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1393401660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.571476371 A.U. after 13 cycles Convg = 0.2694D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007570518 -0.002121692 -0.005301092 2 6 -0.002936112 -0.000672356 0.010295784 3 6 0.021981382 0.009921433 -0.033698446 4 6 -0.023320594 0.000631155 0.017363238 5 6 0.013739655 -0.001724663 -0.018896827 6 6 -0.008739447 0.006850422 -0.000119306 7 1 -0.002606172 -0.004671396 0.012967240 8 1 0.003186743 0.000061480 -0.014678655 9 1 -0.010269932 0.000622115 0.013276646 10 1 -0.002643201 -0.001061939 0.007664101 11 1 0.005977275 -0.002074138 -0.017875470 12 1 -0.004724980 -0.005180362 0.019593010 13 1 0.003166103 -0.003362698 0.005800984 14 1 -0.000032558 -0.000123770 -0.003128860 15 1 -0.000621326 0.002754107 0.005705054 16 1 0.000272644 0.000152302 0.001032597 ------------------------------------------------------------------- Cartesian Forces: Max 0.033698446 RMS 0.010318405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015250785 RMS 0.004789943 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01421 0.00465 0.01473 0.01921 0.02148 Eigenvalues --- 0.02876 0.03685 0.03985 0.04254 0.05072 Eigenvalues --- 0.05424 0.05898 0.06244 0.07035 0.07485 Eigenvalues --- 0.07707 0.07937 0.08220 0.08809 0.09532 Eigenvalues --- 0.10268 0.11547 0.14000 0.14355 0.15924 Eigenvalues --- 0.15989 0.18480 0.21896 0.37223 0.37227 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37237 0.37244 0.37273 0.41243 0.43436 Eigenvalues --- 0.44413 0.456651000.000001000.000001000.00000 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: R6 R16 D25 D24 A10 1 0.48774 -0.38244 -0.29199 -0.23638 -0.22111 D6 D9 A29 D27 D21 1 -0.21758 -0.21328 -0.15373 -0.15165 -0.12229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04287 0.03715 -0.01669 -0.01421 2 R2 0.00154 -0.00225 -0.00486 0.00465 3 R3 0.00189 -0.00040 -0.00476 0.01473 4 R4 -0.01850 -0.06744 0.00717 0.01921 5 R5 -0.00002 -0.00181 -0.02169 0.02148 6 R6 0.29859 0.48774 0.01909 0.02876 7 R7 -0.00194 -0.00195 -0.02266 0.03685 8 R8 -0.00186 -0.00101 -0.00622 0.03985 9 R9 -0.03122 -0.05070 -0.00932 0.04254 10 R10 -0.00168 -0.00171 -0.00120 0.05072 11 R11 -0.00208 -0.00790 0.00033 0.05424 12 R12 0.01276 0.03816 -0.00214 0.05898 13 R13 -0.00003 -0.00214 -0.00312 0.06244 14 R14 0.00179 -0.00300 -0.00199 0.07035 15 R15 0.00168 -0.00377 0.00121 0.07485 16 R16 -0.29843 -0.38244 0.00041 0.07707 17 A1 0.01084 -0.00371 -0.00056 0.07937 18 A2 -0.02271 -0.00599 -0.00211 0.08220 19 A3 0.00303 0.00260 -0.00445 0.08809 20 A4 0.00652 -0.00901 -0.00056 0.09532 21 A5 -0.00392 -0.00292 -0.00121 0.10268 22 A6 -0.00186 0.01231 -0.00449 0.11547 23 A7 -0.05285 -0.06663 0.00131 0.14000 24 A8 0.08070 0.01313 0.00834 0.14355 25 A9 0.10830 0.03382 -0.00023 0.15924 26 A10 0.11129 -0.22111 -0.00077 0.15989 27 A11 -0.13664 0.01854 -0.00152 0.18480 28 A12 -0.18168 -0.00662 0.00332 0.21896 29 A13 -0.05797 -0.07229 0.00115 0.37223 30 A14 0.01920 -0.01648 0.00034 0.37227 31 A15 -0.03981 -0.10509 0.00010 0.37230 32 A16 0.02441 0.01410 0.00002 0.37230 33 A17 -0.01099 0.03559 0.00018 0.37231 34 A18 0.00717 0.00325 0.00018 0.37231 35 A19 0.02224 -0.01485 -0.00038 0.37232 36 A20 -0.00724 0.01691 -0.00024 0.37237 37 A21 -0.01523 0.00111 -0.00024 0.37244 38 A22 -0.08898 -0.03123 0.00110 0.37273 39 A23 -0.09084 0.02038 0.00212 0.41243 40 A24 0.16881 0.00226 -0.00111 0.43436 41 A25 0.09431 0.07573 -0.00051 0.44413 42 A26 -0.04566 0.04596 0.00261 0.45665 43 A27 0.03002 -0.05564 0.000001000.00000 44 A28 0.02190 0.11723 0.000001000.00000 45 A29 -0.12045 -0.15373 0.000001000.00000 46 A30 0.17750 0.09689 0.000001000.00000 47 D1 -0.02302 -0.03298 0.000001000.00000 48 D2 -0.03173 -0.03813 0.000001000.00000 49 D3 0.07431 0.04535 0.000001000.00000 50 D4 0.06560 0.04019 0.000001000.00000 51 D5 0.08055 0.07419 0.000001000.00000 52 D6 0.19577 -0.21758 0.000001000.00000 53 D7 0.23378 0.08052 0.000001000.00000 54 D8 0.08905 0.07849 0.000001000.00000 55 D9 0.20427 -0.21328 0.000001000.00000 56 D10 0.24228 0.08482 0.000001000.00000 57 D11 0.01058 -0.07478 0.000001000.00000 58 D12 0.02020 -0.09192 0.000001000.00000 59 D13 0.01788 -0.11339 0.000001000.00000 60 D14 -0.10359 -0.06997 0.000001000.00000 61 D15 -0.09396 -0.08711 0.000001000.00000 62 D16 -0.09628 -0.10858 0.000001000.00000 63 D17 0.04790 -0.05500 0.000001000.00000 64 D18 0.05752 -0.07214 0.000001000.00000 65 D19 0.05521 -0.09360 0.000001000.00000 66 D20 0.00592 -0.06668 0.000001000.00000 67 D21 0.01049 -0.12229 0.000001000.00000 68 D22 0.01163 -0.00663 0.000001000.00000 69 D23 0.01621 -0.06223 0.000001000.00000 70 D24 -0.07894 -0.23638 0.000001000.00000 71 D25 -0.07436 -0.29199 0.000001000.00000 72 D26 -0.21602 -0.07969 0.000001000.00000 73 D27 -0.29468 -0.15165 0.000001000.00000 74 D28 -0.22032 -0.02316 0.000001000.00000 75 D29 -0.29898 -0.09512 0.000001000.00000 76 D30 -0.02343 0.06180 0.000001000.00000 77 D31 -0.03214 0.05665 0.000001000.00000 78 D32 0.01271 -0.07941 0.000001000.00000 79 D33 0.12169 -0.05409 0.000001000.00000 80 D34 -0.09419 -0.08284 0.000001000.00000 81 D35 -0.00240 -0.10228 0.000001000.00000 82 D36 0.10658 -0.07696 0.000001000.00000 83 D37 -0.10929 -0.10571 0.000001000.00000 84 D38 -0.01055 -0.08168 0.000001000.00000 85 D39 0.09843 -0.05636 0.000001000.00000 86 D40 -0.11745 -0.08511 0.000001000.00000 87 D41 -0.06553 0.03308 0.000001000.00000 88 D42 -0.06984 0.08961 0.000001000.00000 RFO step: Lambda0=1.103752919D-02 Lambda=-2.87267310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05318546 RMS(Int)= 0.00245039 Iteration 2 RMS(Cart)= 0.00220500 RMS(Int)= 0.00144929 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00144928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55007 0.00145 0.00000 0.01745 0.01710 2.56717 R2 2.02279 0.00059 0.00000 0.00057 0.00057 2.02336 R3 2.02503 -0.00004 0.00000 -0.00036 -0.00036 2.02467 R4 2.64333 0.00304 0.00000 -0.02361 -0.02314 2.62019 R5 2.03180 0.00047 0.00000 0.00063 0.00063 2.03244 R6 4.38662 -0.01201 0.00000 0.09549 0.09580 4.48241 R7 2.01890 0.00104 0.00000 0.00057 0.00057 2.01947 R8 2.02291 0.00017 0.00000 0.00114 0.00114 2.02405 R9 2.63588 -0.00003 0.00000 -0.01901 -0.01951 2.61637 R10 2.03129 -0.00008 0.00000 -0.00060 -0.00060 2.03069 R11 2.01834 0.00169 0.00000 0.00170 0.00170 2.02004 R12 2.55486 0.00104 0.00000 0.01480 0.01504 2.56991 R13 2.02988 0.00077 0.00000 0.00078 0.00078 2.03066 R14 2.03005 0.00019 0.00000 -0.00165 -0.00165 2.02840 R15 2.02507 0.00050 0.00000 -0.00049 -0.00049 2.02459 R16 4.89834 -0.00074 0.00000 -0.17250 -0.17272 4.72562 A1 2.09529 0.00011 0.00000 0.00380 0.00199 2.09727 A2 2.13114 0.00091 0.00000 -0.00351 -0.00328 2.12785 A3 2.05184 -0.00128 0.00000 -0.00612 -0.00622 2.04561 A4 2.15673 0.00294 0.00000 0.00107 0.00090 2.15763 A5 2.07076 -0.00137 0.00000 -0.00391 -0.00393 2.06683 A6 2.05145 -0.00168 0.00000 0.00137 0.00143 2.05288 A7 1.84650 -0.00186 0.00000 -0.02961 -0.02903 1.81747 A8 2.09724 0.00009 0.00000 0.01098 0.01144 2.10868 A9 2.08122 0.00096 0.00000 0.01640 0.01603 2.09724 A10 1.25664 0.01525 0.00000 0.01042 0.01021 1.26685 A11 1.73611 -0.00072 0.00000 0.00926 0.00959 1.74570 A12 2.09442 -0.00306 0.00000 -0.02670 -0.02680 2.06762 A13 1.67109 0.00475 0.00000 0.00027 -0.00088 1.67021 A14 1.83570 -0.00935 0.00000 -0.05851 -0.05760 1.77811 A15 1.44134 0.01077 0.00000 0.02701 0.02714 1.46847 A16 2.07091 0.00110 0.00000 0.00987 0.00910 2.08001 A17 2.14325 -0.00193 0.00000 -0.00190 -0.00184 2.14141 A18 2.03816 -0.00098 0.00000 -0.00021 0.00008 2.03823 A19 2.15492 0.00142 0.00000 0.00188 0.00166 2.15658 A20 2.05736 -0.00123 0.00000 0.00158 0.00159 2.05894 A21 2.06897 -0.00037 0.00000 -0.00428 -0.00416 2.06481 A22 2.14878 -0.00030 0.00000 -0.01597 -0.01497 2.13381 A23 2.12075 -0.00096 0.00000 -0.00310 -0.01074 2.11001 A24 2.00478 0.00101 0.00000 0.01291 0.01834 2.02312 A25 1.74588 -0.00439 0.00000 0.01163 0.01075 1.75663 A26 1.26157 0.00696 0.00000 0.06731 0.06770 1.32927 A27 1.77873 0.00011 0.00000 -0.02122 -0.02108 1.75765 A28 1.58616 0.00304 0.00000 0.06070 0.06062 1.64678 A29 1.81188 -0.01098 0.00000 -0.13667 -0.13726 1.67462 A30 1.43548 0.00965 0.00000 0.11958 0.12101 1.55648 D1 -0.17351 -0.00270 0.00000 -0.04155 -0.04134 -0.21485 D2 3.06952 -0.00124 0.00000 -0.02414 -0.02388 3.04564 D3 3.07719 0.00022 0.00000 0.02320 0.02315 3.10034 D4 0.03703 0.00168 0.00000 0.04061 0.04061 0.07765 D5 -1.10391 -0.00493 0.00000 0.00786 0.00839 -1.09552 D6 0.25835 0.01191 0.00000 0.00605 0.00621 0.26456 D7 -3.03699 -0.00320 0.00000 0.00868 0.00895 -3.02804 D8 1.93729 -0.00637 0.00000 -0.00966 -0.00923 1.92806 D9 -2.98363 0.01047 0.00000 -0.01147 -0.01141 -2.99504 D10 0.00421 -0.00464 0.00000 -0.00883 -0.00867 -0.00446 D11 -0.13786 0.00124 0.00000 -0.02581 -0.02541 -0.16326 D12 1.98761 0.00155 0.00000 -0.03187 -0.03134 1.95627 D13 -2.27425 0.00323 0.00000 -0.02486 -0.02484 -2.29909 D14 -2.18342 -0.00157 0.00000 -0.04555 -0.04528 -2.22870 D15 -0.05795 -0.00126 0.00000 -0.05161 -0.05121 -0.10916 D16 1.96337 0.00041 0.00000 -0.04460 -0.04471 1.91866 D17 2.02966 0.00124 0.00000 -0.01503 -0.01480 2.01486 D18 -2.12806 0.00156 0.00000 -0.02108 -0.02074 -2.14879 D19 -0.10674 0.00323 0.00000 -0.01408 -0.01423 -0.12097 D20 1.52827 -0.00629 0.00000 -0.06190 -0.06142 1.46685 D21 -1.54536 -0.00301 0.00000 -0.04746 -0.04678 -1.59213 D22 -0.40529 0.00147 0.00000 0.00401 0.00440 -0.40088 D23 2.80427 0.00474 0.00000 0.01845 0.01904 2.82331 D24 3.00944 0.00947 0.00000 -0.02965 -0.02978 2.97966 D25 -0.06419 0.01275 0.00000 -0.01521 -0.01514 -0.07933 D26 0.47243 -0.00493 0.00000 -0.06751 -0.06703 0.40540 D27 -2.81933 -0.00693 0.00000 -0.11818 -0.11747 -2.93681 D28 -2.73755 -0.00826 0.00000 -0.08182 -0.08150 -2.81905 D29 0.25387 -0.01025 0.00000 -0.13249 -0.13195 0.12192 D30 1.13975 0.00293 0.00000 0.04277 0.04310 1.18285 D31 -1.90041 0.00440 0.00000 0.06018 0.06056 -1.83985 D32 -0.02976 -0.00002 0.00000 -0.04348 -0.04599 -0.07575 D33 -2.20274 0.00141 0.00000 -0.01987 -0.02151 -2.22425 D34 2.09427 -0.00209 0.00000 -0.06364 -0.05948 2.03478 D35 2.03868 0.00146 0.00000 -0.04072 -0.04267 1.99601 D36 -0.13431 0.00289 0.00000 -0.01711 -0.01819 -0.15250 D37 -2.12048 -0.00060 0.00000 -0.06089 -0.05617 -2.17664 D38 -2.23029 0.00066 0.00000 -0.03629 -0.03870 -2.26899 D39 1.87991 0.00209 0.00000 -0.01268 -0.01422 1.86568 D40 -0.10626 -0.00140 0.00000 -0.05645 -0.05220 -0.15846 D41 -1.39793 0.00636 0.00000 0.06011 0.06075 -1.33719 D42 1.67527 0.00303 0.00000 0.04579 0.04627 1.72154 Item Value Threshold Converged? Maximum Force 0.015251 0.000450 NO RMS Force 0.004790 0.000300 NO Maximum Displacement 0.250717 0.001800 NO RMS Displacement 0.053009 0.001200 NO Predicted change in Energy=-7.012108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123990 2.707622 0.207418 2 6 0 -0.555002 1.533234 0.134814 3 6 0 0.059473 0.290304 0.127324 4 6 0 1.364294 0.301187 -1.853501 5 6 0 0.834076 1.475220 -2.360872 6 6 0 1.276840 2.712734 -2.011671 7 1 0 2.263707 2.879818 -1.623948 8 1 0 0.724139 3.590580 -2.279502 9 1 0 -0.020600 1.403766 -3.008289 10 1 0 2.364131 0.305132 -1.459723 11 1 0 0.916997 -0.654839 -2.022648 12 1 0 1.082398 0.183506 0.417572 13 1 0 -0.519994 -0.595553 -0.036065 14 1 0 -1.617046 1.565446 -0.031819 15 1 0 1.164611 2.712757 0.459449 16 1 0 -0.376543 3.654332 0.173860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358487 0.000000 3 C 2.419505 1.386546 0.000000 4 C 3.402450 3.025729 2.371992 0.000000 5 C 2.935839 2.856808 2.862718 1.384525 0.000000 6 C 2.500689 3.058475 3.453325 2.418311 1.359936 7 H 2.821691 3.584920 3.825073 2.740616 2.135368 8 H 2.706393 3.420204 4.138407 3.378073 2.119777 9 H 3.472998 3.190837 3.328404 2.113562 1.074581 10 H 3.683686 3.545719 2.798283 1.074593 2.126557 11 H 4.111957 3.407211 2.500204 1.068958 2.158337 12 H 2.708112 2.140747 1.068656 2.291525 3.074076 13 H 3.374161 2.135921 1.071083 2.767265 3.395045 14 H 2.095950 1.075519 2.112352 3.715544 3.382400 15 H 1.070718 2.110386 2.683266 3.347429 3.097574 16 H 1.071410 2.128950 3.392486 4.287690 3.555136 6 7 8 9 10 6 C 0.000000 7 H 1.073383 0.000000 8 H 1.071366 1.818022 0.000000 9 H 2.095232 3.051752 2.422379 0.000000 10 H 2.698777 2.581871 3.762416 3.048277 0.000000 11 H 3.386762 3.803470 4.257552 2.467474 1.825548 12 H 3.512268 3.582372 4.360127 3.800284 2.276371 13 H 4.251634 4.727426 4.909642 3.616736 3.340091 14 H 3.689264 4.395758 3.825493 3.381443 4.413284 15 H 2.473667 2.361453 2.909715 3.891450 3.304349 16 H 2.897728 3.286777 2.689712 3.913798 4.625691 11 12 13 14 15 11 H 0.000000 12 H 2.585508 0.000000 13 H 2.452543 1.838581 0.000000 14 H 3.913367 3.065731 2.423522 0.000000 15 H 4.190801 2.530933 3.745442 3.048816 0.000000 16 H 5.006679 3.772868 4.257483 2.438154 1.828464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199014 -1.207286 0.274737 2 6 0 1.500080 -0.041347 -0.354097 3 6 0 1.177349 1.208954 0.150980 4 6 0 -1.193623 1.211187 0.220498 5 6 0 -1.352872 0.030087 -0.484167 6 6 0 -1.294814 -1.201463 0.089712 7 1 0 -1.484263 -1.355991 1.134883 8 1 0 -1.236895 -2.086338 -0.511508 9 1 0 -1.454332 0.090239 -1.552255 10 1 0 -1.383885 1.219952 1.278077 11 1 0 -1.097565 2.161465 -0.259518 12 1 0 0.887444 1.328590 1.172581 13 1 0 1.347378 2.087469 -0.437680 14 1 0 1.916103 -0.086706 -1.344859 15 1 0 0.866713 -1.199413 1.292554 16 1 0 1.428499 -2.160060 -0.158250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5227317 3.2557037 2.1686963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3678853735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.578602362 A.U. after 14 cycles Convg = 0.6406D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010695436 0.000286735 -0.011961460 2 6 -0.003312920 -0.004276946 0.010404813 3 6 0.017124114 0.007774417 -0.026760428 4 6 -0.019724032 0.002431144 0.014036073 5 6 0.013434284 -0.005204944 -0.016731572 6 6 -0.011274878 0.005511545 0.006896738 7 1 -0.002260935 -0.002329876 0.006693932 8 1 0.004388614 0.000465375 -0.009324767 9 1 -0.008574319 0.000209427 0.010391665 10 1 -0.002722109 -0.000965457 0.006519721 11 1 0.005462496 -0.001277574 -0.014622634 12 1 -0.003696518 -0.002782980 0.015419929 13 1 0.001467647 -0.001914207 0.004465368 14 1 0.000235581 0.000112425 -0.002990670 15 1 -0.001284364 0.001868145 0.006473480 16 1 0.000041905 0.000092771 0.001089812 ------------------------------------------------------------------- Cartesian Forces: Max 0.026760428 RMS 0.008816511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012084274 RMS 0.003757469 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01859 0.00485 0.01464 0.01888 0.02077 Eigenvalues --- 0.02874 0.03728 0.04088 0.04287 0.05309 Eigenvalues --- 0.05718 0.05821 0.06332 0.06876 0.07572 Eigenvalues --- 0.07861 0.08048 0.08297 0.08714 0.09528 Eigenvalues --- 0.10058 0.11362 0.13980 0.14390 0.15894 Eigenvalues --- 0.15972 0.18567 0.21940 0.37223 0.37227 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37237 0.37244 0.37272 0.41252 0.43438 Eigenvalues --- 0.44396 0.456801000.000001000.000001000.00000 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: R6 R16 D25 D24 D9 1 0.47452 -0.46507 -0.25975 -0.22232 -0.21275 D6 A10 D27 A29 A28 1 -0.20472 -0.19958 -0.14969 -0.13566 0.13041 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04376 0.04458 -0.00877 -0.01859 2 R2 0.00201 -0.00247 -0.00322 0.00485 3 R3 0.00235 -0.00015 -0.00558 0.01464 4 R4 -0.02241 -0.07286 0.01257 0.01888 5 R5 0.00004 -0.00197 -0.01757 0.02077 6 R6 0.31412 0.47452 0.01427 0.02874 7 R7 -0.00173 -0.00084 -0.01553 0.03728 8 R8 -0.00169 -0.00089 -0.00595 0.04088 9 R9 -0.03603 -0.05872 -0.00721 0.04287 10 R10 -0.00165 -0.00205 -0.00354 0.05309 11 R11 -0.00187 -0.00707 -0.00104 0.05718 12 R12 0.02183 0.04660 -0.00019 0.05821 13 R13 0.00006 -0.00183 -0.00330 0.06332 14 R14 0.00215 -0.00357 0.00169 0.06876 15 R15 0.00214 -0.00306 -0.00137 0.07572 16 R16 -0.31729 -0.46507 0.00074 0.07861 17 A1 0.00376 -0.01070 -0.00034 0.08048 18 A2 -0.02156 -0.00801 -0.00129 0.08297 19 A3 0.00148 0.00175 -0.00294 0.08714 20 A4 -0.00442 -0.00992 -0.00114 0.09528 21 A5 -0.01437 -0.00517 0.00111 0.10058 22 A6 0.00928 0.01432 -0.00263 0.11362 23 A7 -0.01622 -0.07503 0.00119 0.13980 24 A8 0.09253 0.00775 0.00642 0.14390 25 A9 0.10052 0.02926 -0.00040 0.15894 26 A10 0.15215 -0.19958 -0.00046 0.15972 27 A11 -0.01395 0.02564 -0.00108 0.18567 28 A12 -0.21652 -0.00079 0.00199 0.21940 29 A13 -0.09220 -0.07187 0.00085 0.37223 30 A14 0.03077 -0.03600 0.00010 0.37227 31 A15 -0.02431 -0.07802 0.00015 0.37230 32 A16 0.02276 0.01338 -0.00007 0.37230 33 A17 -0.00763 0.03142 0.00018 0.37231 34 A18 0.00516 -0.00084 0.00032 0.37231 35 A19 0.01572 -0.01638 0.00023 0.37232 36 A20 -0.00393 0.01817 -0.00017 0.37237 37 A21 -0.01209 0.00079 -0.00021 0.37244 38 A22 -0.09261 -0.03003 0.00073 0.37272 39 A23 -0.10023 0.01166 0.00157 0.41252 40 A24 0.17489 0.00014 -0.00042 0.43438 41 A25 0.09213 0.07784 -0.00428 0.44396 42 A26 -0.02823 0.07989 0.00217 0.45680 43 A27 0.02847 -0.05692 0.000001000.00000 44 A28 0.03879 0.13041 0.000001000.00000 45 A29 -0.11206 -0.13566 0.000001000.00000 46 A30 0.17300 0.09803 0.000001000.00000 47 D1 -0.07201 -0.06490 0.000001000.00000 48 D2 0.02375 -0.05803 0.000001000.00000 49 D3 0.04067 0.05234 0.000001000.00000 50 D4 0.13643 0.05921 0.000001000.00000 51 D5 0.10056 0.06984 0.000001000.00000 52 D6 0.28182 -0.20472 0.000001000.00000 53 D7 0.08054 0.07710 0.000001000.00000 54 D8 0.00402 0.06180 0.000001000.00000 55 D9 0.18528 -0.21275 0.000001000.00000 56 D10 -0.01600 0.06907 0.000001000.00000 57 D11 0.00022 -0.06397 0.000001000.00000 58 D12 0.00334 -0.08084 0.000001000.00000 59 D13 0.00381 -0.09565 0.000001000.00000 60 D14 -0.11873 -0.06535 0.000001000.00000 61 D15 -0.11560 -0.08222 0.000001000.00000 62 D16 -0.11513 -0.09703 0.000001000.00000 63 D17 0.09873 -0.04997 0.000001000.00000 64 D18 0.10185 -0.06685 0.000001000.00000 65 D19 0.10232 -0.08165 0.000001000.00000 66 D20 0.00834 -0.08566 0.000001000.00000 67 D21 0.01333 -0.12309 0.000001000.00000 68 D22 0.02247 -0.00278 0.000001000.00000 69 D23 0.02746 -0.04021 0.000001000.00000 70 D24 -0.07982 -0.22232 0.000001000.00000 71 D25 -0.07482 -0.25975 0.000001000.00000 72 D26 -0.21098 -0.03840 0.000001000.00000 73 D27 -0.30109 -0.14969 0.000001000.00000 74 D28 -0.21562 -0.00009 0.000001000.00000 75 D29 -0.30573 -0.11138 0.000001000.00000 76 D30 -0.05310 0.07019 0.000001000.00000 77 D31 0.04266 0.07706 0.000001000.00000 78 D32 0.00950 -0.08514 0.000001000.00000 79 D33 0.11481 -0.05572 0.000001000.00000 80 D34 -0.07607 -0.06181 0.000001000.00000 81 D35 -0.00525 -0.10370 0.000001000.00000 82 D36 0.10007 -0.07428 0.000001000.00000 83 D37 -0.09082 -0.08037 0.000001000.00000 84 D38 -0.01149 -0.08420 0.000001000.00000 85 D39 0.09382 -0.05478 0.000001000.00000 86 D40 -0.09706 -0.06087 0.000001000.00000 87 D41 -0.08489 0.04435 0.000001000.00000 88 D42 -0.08953 0.08266 0.000001000.00000 RFO step: Lambda0=3.487246947D-03 Lambda=-2.24327572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.04860801 RMS(Int)= 0.00191306 Iteration 2 RMS(Cart)= 0.00178334 RMS(Int)= 0.00117387 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00117387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56717 0.00314 0.00000 0.01936 0.01893 2.58609 R2 2.02336 0.00028 0.00000 0.00043 0.00043 2.02379 R3 2.02467 0.00003 0.00000 -0.00009 -0.00009 2.02458 R4 2.62019 0.00026 0.00000 -0.02156 -0.02107 2.59912 R5 2.03244 0.00023 0.00000 0.00055 0.00055 2.03298 R6 4.48241 -0.00891 0.00000 0.03160 0.03189 4.51430 R7 2.01947 0.00093 0.00000 0.00136 0.00136 2.02083 R8 2.02405 0.00011 0.00000 0.00130 0.00130 2.02535 R9 2.61637 -0.00238 0.00000 -0.02006 -0.02061 2.59577 R10 2.03069 -0.00015 0.00000 -0.00068 -0.00068 2.03000 R11 2.02004 0.00117 0.00000 0.00271 0.00271 2.02275 R12 2.56991 0.00287 0.00000 0.01703 0.01730 2.58721 R13 2.03066 0.00054 0.00000 0.00104 0.00104 2.03170 R14 2.02840 -0.00002 0.00000 -0.00184 -0.00184 2.02656 R15 2.02459 0.00045 0.00000 0.00038 0.00038 2.02496 R16 4.72562 -0.00533 0.00000 -0.20219 -0.20235 4.52326 A1 2.09727 -0.00020 0.00000 -0.00046 -0.00302 2.09426 A2 2.12785 0.00062 0.00000 -0.00545 -0.00551 2.12235 A3 2.04561 -0.00098 0.00000 -0.00732 -0.00818 2.03743 A4 2.15763 0.00191 0.00000 -0.00043 -0.00075 2.15688 A5 2.06683 -0.00113 0.00000 -0.00500 -0.00510 2.06173 A6 2.05288 -0.00091 0.00000 0.00240 0.00242 2.05530 A7 1.81747 -0.00177 0.00000 -0.02813 -0.02758 1.78989 A8 2.10868 -0.00009 0.00000 0.00620 0.00691 2.11559 A9 2.09724 0.00033 0.00000 0.00940 0.00892 2.10617 A10 1.26685 0.01208 0.00000 0.04986 0.04942 1.31627 A11 1.74570 -0.00020 0.00000 0.01502 0.01534 1.76104 A12 2.06762 -0.00173 0.00000 -0.02138 -0.02241 2.04521 A13 1.67021 0.00333 0.00000 0.00682 0.00577 1.67599 A14 1.77811 -0.00747 0.00000 -0.06880 -0.06777 1.71034 A15 1.46847 0.00900 0.00000 0.05809 0.05828 1.52675 A16 2.08001 0.00108 0.00000 0.00970 0.00902 2.08904 A17 2.14141 -0.00171 0.00000 -0.00856 -0.00904 2.13238 A18 2.03823 -0.00061 0.00000 -0.00088 0.00034 2.03858 A19 2.15658 0.00074 0.00000 0.00243 0.00206 2.15864 A20 2.05894 -0.00070 0.00000 0.00032 0.00002 2.05897 A21 2.06481 -0.00026 0.00000 -0.00565 -0.00573 2.05908 A22 2.13381 -0.00022 0.00000 -0.01311 -0.01196 2.12185 A23 2.11001 -0.00079 0.00000 -0.00725 -0.01380 2.09621 A24 2.02312 0.00052 0.00000 0.00795 0.01083 2.03395 A25 1.75663 -0.00305 0.00000 0.00809 0.00738 1.76400 A26 1.32927 0.00681 0.00000 0.08942 0.08983 1.41910 A27 1.75765 -0.00023 0.00000 -0.01559 -0.01548 1.74218 A28 1.64678 0.00275 0.00000 0.05704 0.05674 1.70351 A29 1.67462 -0.00692 0.00000 -0.09938 -0.09947 1.57514 A30 1.55648 0.00674 0.00000 0.10727 0.10799 1.66447 D1 -0.21485 -0.00353 0.00000 -0.06657 -0.06618 -0.28103 D2 3.04564 -0.00204 0.00000 -0.03602 -0.03565 3.00998 D3 3.10034 0.00041 0.00000 0.02570 0.02569 3.12603 D4 0.07765 0.00190 0.00000 0.05625 0.05621 0.13386 D5 -1.09552 -0.00377 0.00000 0.00020 0.00077 -1.09475 D6 0.26456 0.00939 0.00000 0.04378 0.04401 0.30857 D7 -3.02804 -0.00242 0.00000 -0.00310 -0.00291 -3.03095 D8 1.92806 -0.00526 0.00000 -0.03059 -0.03012 1.89793 D9 -2.99504 0.00790 0.00000 0.01299 0.01312 -2.98193 D10 -0.00446 -0.00391 0.00000 -0.03389 -0.03380 -0.03827 D11 -0.16326 0.00098 0.00000 -0.01244 -0.01189 -0.17515 D12 1.95627 0.00131 0.00000 -0.01704 -0.01632 1.93995 D13 -2.29909 0.00242 0.00000 -0.00651 -0.00705 -2.30614 D14 -2.22870 -0.00072 0.00000 -0.03101 -0.03012 -2.25882 D15 -0.10916 -0.00040 0.00000 -0.03561 -0.03455 -0.14372 D16 1.91866 0.00072 0.00000 -0.02507 -0.02529 1.89338 D17 2.01486 0.00057 0.00000 -0.00660 -0.00644 2.00842 D18 -2.14879 0.00089 0.00000 -0.01120 -0.01087 -2.15967 D19 -0.12097 0.00201 0.00000 -0.00067 -0.00160 -0.12257 D20 1.46685 -0.00507 0.00000 -0.06678 -0.06609 1.40076 D21 -1.59213 -0.00190 0.00000 -0.02459 -0.02370 -1.61584 D22 -0.40088 0.00139 0.00000 0.00739 0.00780 -0.39308 D23 2.82331 0.00456 0.00000 0.04958 0.05019 2.87350 D24 2.97966 0.00766 0.00000 0.00615 0.00602 2.98568 D25 -0.07933 0.01082 0.00000 0.04834 0.04841 -0.03092 D26 0.40540 -0.00154 0.00000 -0.01984 -0.01955 0.38585 D27 -2.93681 -0.00448 0.00000 -0.09471 -0.09382 -3.03062 D28 -2.81905 -0.00474 0.00000 -0.06190 -0.06169 -2.88074 D29 0.12192 -0.00767 0.00000 -0.13676 -0.13595 -0.01403 D30 1.18285 0.00266 0.00000 0.04163 0.04201 1.22486 D31 -1.83985 0.00414 0.00000 0.07218 0.07253 -1.76731 D32 -0.07575 -0.00029 0.00000 -0.03980 -0.04196 -0.11771 D33 -2.22425 0.00055 0.00000 -0.02060 -0.02145 -2.24571 D34 2.03478 -0.00047 0.00000 -0.03683 -0.03392 2.00087 D35 1.99601 0.00059 0.00000 -0.03461 -0.03614 1.95987 D36 -0.15250 0.00143 0.00000 -0.01541 -0.01563 -0.16813 D37 -2.17664 0.00042 0.00000 -0.03163 -0.02810 -2.20474 D38 -2.26899 0.00024 0.00000 -0.03116 -0.03303 -2.30202 D39 1.86568 0.00108 0.00000 -0.01195 -0.01251 1.85317 D40 -0.15846 0.00007 0.00000 -0.02818 -0.02498 -0.18344 D41 -1.33719 0.00498 0.00000 0.06429 0.06494 -1.27225 D42 1.72154 0.00179 0.00000 0.02224 0.02280 1.74434 Item Value Threshold Converged? Maximum Force 0.012084 0.000450 NO RMS Force 0.003757 0.000300 NO Maximum Displacement 0.188965 0.001800 NO RMS Displacement 0.048343 0.001200 NO Predicted change in Energy=-8.599271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178166 2.705347 0.177668 2 6 0 -0.527055 1.533842 0.122559 3 6 0 0.060965 0.290560 0.136355 4 6 0 1.359121 0.307894 -1.868932 5 6 0 0.826061 1.467966 -2.375801 6 6 0 1.215597 2.719181 -1.979392 7 1 0 2.171018 2.891835 -1.523952 8 1 0 0.692387 3.583375 -2.336704 9 1 0 -0.018169 1.388325 -3.036735 10 1 0 2.333181 0.323205 -1.416221 11 1 0 0.944482 -0.653955 -2.089522 12 1 0 1.069214 0.158001 0.467154 13 1 0 -0.526517 -0.593796 -0.010169 14 1 0 -1.583210 1.586450 -0.075257 15 1 0 1.202345 2.699456 0.490626 16 1 0 -0.312117 3.657561 0.150722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368502 0.000000 3 C 2.417983 1.375394 0.000000 4 C 3.366156 3.004437 2.388866 0.000000 5 C 2.910512 2.842017 2.877948 1.373621 0.000000 6 C 2.393608 2.976585 3.421660 2.418078 1.369093 7 H 2.627117 3.440165 3.738392 2.730373 2.135874 8 H 2.712456 3.425725 4.166214 3.375221 2.119988 9 H 3.479293 3.203323 3.358549 2.104287 1.075129 10 H 3.585969 3.466185 2.752185 1.074232 2.121952 11 H 4.124597 3.441683 2.574342 1.070392 2.144418 12 H 2.714174 2.135359 1.069376 2.358773 3.139669 13 H 3.378788 2.131774 1.071769 2.797083 3.417096 14 H 2.101987 1.075808 2.104144 3.675498 3.333336 15 H 1.070944 2.117771 2.689059 3.363281 3.142381 16 H 1.071361 2.134753 3.387638 4.253505 3.531727 6 7 8 9 10 6 C 0.000000 7 H 1.072411 0.000000 8 H 1.071565 1.823497 0.000000 9 H 2.100317 3.056403 2.411054 0.000000 10 H 2.703120 2.575998 3.764067 3.047851 0.000000 11 H 3.385805 3.794323 4.252013 2.448431 1.826653 12 H 3.544948 3.557010 4.442612 3.869540 2.274205 13 H 4.229494 4.660242 4.934293 3.653399 3.315983 14 H 3.569612 4.230482 3.778914 3.355437 4.328059 15 H 2.470133 2.243626 3.005855 3.956134 3.249835 16 H 2.784215 3.091412 2.683620 3.923738 4.535510 11 12 13 14 15 11 H 0.000000 12 H 2.685409 0.000000 13 H 2.547777 1.827401 0.000000 14 H 3.932672 3.061051 2.423698 0.000000 15 H 4.238989 2.545048 3.753035 3.052593 0.000000 16 H 5.018656 3.775596 4.259799 2.440542 1.824033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154365 -1.205824 0.275547 2 6 0 1.469116 -0.043148 -0.374003 3 6 0 1.193161 1.207332 0.127850 4 6 0 -1.193039 1.206537 0.240702 5 6 0 -1.370300 0.040048 -0.462660 6 6 0 -1.231781 -1.206321 0.086695 7 1 0 -1.320048 -1.367204 1.143289 8 1 0 -1.282854 -2.076864 -0.536038 9 1 0 -1.516159 0.109349 -1.525593 10 1 0 -1.292032 1.203218 1.310358 11 1 0 -1.168850 2.163214 -0.238802 12 1 0 0.972564 1.352321 1.164132 13 1 0 1.367826 2.084362 -0.462914 14 1 0 1.829251 -0.108815 -1.385613 15 1 0 0.909521 -1.187291 1.317961 16 1 0 1.371651 -2.164042 -0.151560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178485 3.3316072 2.2045976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2202448459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.587409978 A.U. after 12 cycles Convg = 0.9518D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011935204 0.002309461 -0.017850204 2 6 -0.004183856 -0.006447484 0.010176964 3 6 0.011985364 0.005257829 -0.017654270 4 6 -0.015679848 0.002302709 0.009236764 5 6 0.011548856 -0.007236111 -0.014328409 6 6 -0.012438290 0.005094082 0.014392060 7 1 -0.000211914 -0.000831183 0.000698601 8 1 0.004155235 0.001100750 -0.004616352 9 1 -0.006048321 -0.000040510 0.007280786 10 1 -0.002577420 -0.000978485 0.004877843 11 1 0.005014245 -0.000371797 -0.010198991 12 1 -0.002632215 -0.000843413 0.010364652 13 1 0.000431900 -0.000788903 0.002839491 14 1 0.000496603 0.000190908 -0.002876019 15 1 -0.001476697 0.001174201 0.006312159 16 1 -0.000318846 0.000107944 0.001344924 ------------------------------------------------------------------- Cartesian Forces: Max 0.017850204 RMS 0.007495071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009240515 RMS 0.002835131 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02417 0.00518 0.01453 0.01752 0.02046 Eigenvalues --- 0.02842 0.03752 0.04179 0.04310 0.05556 Eigenvalues --- 0.05769 0.06044 0.06378 0.06746 0.07552 Eigenvalues --- 0.08035 0.08154 0.08403 0.08646 0.09563 Eigenvalues --- 0.09874 0.11280 0.13970 0.14450 0.15830 Eigenvalues --- 0.15905 0.18696 0.21972 0.37222 0.37227 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37237 0.37244 0.37272 0.41193 0.43407 Eigenvalues --- 0.44336 0.456781000.000001000.000001000.00000 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: R16 R6 D25 D9 D24 1 0.54439 -0.45085 0.21584 0.20580 0.20074 D6 A10 D27 A28 D29 1 0.18020 0.17460 0.14983 -0.13904 0.13361 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04482 -0.05283 -0.00007 -0.02417 2 R2 0.00200 0.00141 -0.00098 0.00518 3 R3 0.00241 -0.00059 -0.00596 0.01453 4 R4 -0.03398 0.07553 0.01635 0.01752 5 R5 0.00000 0.00212 -0.01001 0.02046 6 R6 0.33749 -0.45085 0.00901 0.02842 7 R7 -0.00225 -0.00038 -0.00954 0.03752 8 R8 -0.00216 0.00078 0.00435 0.04179 9 R9 -0.03911 0.06383 0.00363 0.04310 10 R10 -0.00200 0.00276 0.00236 0.05556 11 R11 -0.00241 0.00711 -0.00173 0.05769 12 R12 0.02966 -0.05777 -0.00172 0.06044 13 R13 0.00000 0.00180 -0.00259 0.06378 14 R14 0.00225 0.00365 -0.00014 0.06746 15 R15 0.00215 0.00237 0.00113 0.07552 16 R16 -0.33829 0.54439 -0.00053 0.08035 17 A1 -0.00093 0.02244 -0.00014 0.08154 18 A2 -0.02684 0.01074 -0.00122 0.08403 19 A3 -0.00056 0.00158 0.00130 0.08646 20 A4 -0.01210 0.01268 -0.00133 0.09563 21 A5 -0.01524 0.00640 0.00130 0.09874 22 A6 0.01453 -0.01592 -0.00074 0.11280 23 A7 -0.02325 0.08006 0.00115 0.13970 24 A8 0.09714 -0.00974 -0.00413 0.14450 25 A9 0.10833 -0.02855 -0.00039 0.15830 26 A10 0.14603 0.17460 -0.00038 0.15905 27 A11 -0.01421 -0.02857 -0.00060 0.18696 28 A12 -0.23201 -0.00450 0.00067 0.21972 29 A13 -0.10615 0.07018 0.00055 0.37222 30 A14 0.03232 0.05204 -0.00020 0.37227 31 A15 -0.02789 0.05031 0.00038 0.37230 32 A16 0.02105 -0.01128 0.00003 0.37230 33 A17 -0.00146 -0.03236 0.00003 0.37231 34 A18 0.00449 0.00351 0.00024 0.37231 35 A19 0.02159 0.01829 0.00017 0.37232 36 A20 0.00947 -0.01833 -0.00003 0.37237 37 A21 -0.01984 -0.00151 0.00002 0.37244 38 A22 -0.09963 0.03228 0.00057 0.37272 39 A23 -0.10815 0.00098 0.00057 0.41193 40 A24 0.23720 0.00219 -0.00013 0.43407 41 A25 0.12370 -0.08312 -0.00650 0.44336 42 A26 -0.03962 -0.10779 0.00302 0.45678 43 A27 0.02035 0.05517 0.000001000.00000 44 A28 0.00244 -0.13904 0.000001000.00000 45 A29 -0.13799 0.11158 0.000001000.00000 46 A30 0.03609 -0.10092 0.000001000.00000 47 D1 -0.07942 0.09503 0.000001000.00000 48 D2 0.02199 0.07112 0.000001000.00000 49 D3 0.04713 -0.06044 0.000001000.00000 50 D4 0.14854 -0.08435 0.000001000.00000 51 D5 0.12416 -0.07007 0.000001000.00000 52 D6 0.29443 0.18020 0.000001000.00000 53 D7 0.10830 -0.07868 0.000001000.00000 54 D8 0.02073 -0.04447 0.000001000.00000 55 D9 0.19100 0.20580 0.000001000.00000 56 D10 0.00487 -0.05308 0.000001000.00000 57 D11 -0.00335 0.05125 0.000001000.00000 58 D12 0.00088 0.06647 0.000001000.00000 59 D13 0.00233 0.07792 0.000001000.00000 60 D14 -0.12423 0.05620 0.000001000.00000 61 D15 -0.12000 0.07142 0.000001000.00000 62 D16 -0.11855 0.08287 0.000001000.00000 63 D17 0.10058 0.03967 0.000001000.00000 64 D18 0.10480 0.05489 0.000001000.00000 65 D19 0.10626 0.06634 0.000001000.00000 66 D20 0.05506 0.10047 0.000001000.00000 67 D21 -0.05076 0.11557 0.000001000.00000 68 D22 0.07667 -0.00073 0.000001000.00000 69 D23 -0.02915 0.01436 0.000001000.00000 70 D24 -0.04516 0.20074 0.000001000.00000 71 D25 -0.15098 0.21584 0.000001000.00000 72 D26 -0.29948 -0.00347 0.000001000.00000 73 D27 -0.13585 0.14983 0.000001000.00000 74 D28 -0.19170 -0.01969 0.000001000.00000 75 D29 -0.02806 0.13361 0.000001000.00000 76 D30 -0.05578 -0.07404 0.000001000.00000 77 D31 0.04564 -0.09795 0.000001000.00000 78 D32 0.00782 0.08865 0.000001000.00000 79 D33 0.13058 0.05039 0.000001000.00000 80 D34 -0.09505 0.04147 0.000001000.00000 81 D35 -0.00683 0.10210 0.000001000.00000 82 D36 0.11593 0.06383 0.000001000.00000 83 D37 -0.10970 0.05491 0.000001000.00000 84 D38 -0.01384 0.08621 0.000001000.00000 85 D39 0.10892 0.04794 0.000001000.00000 86 D40 -0.11671 0.03902 0.000001000.00000 87 D41 -0.11829 -0.05477 0.000001000.00000 88 D42 -0.01050 -0.07099 0.000001000.00000 RFO step: Lambda0=1.748748101D-07 Lambda=-1.63970125D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.04486578 RMS(Int)= 0.00210333 Iteration 2 RMS(Cart)= 0.00188254 RMS(Int)= 0.00100936 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00100936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58609 0.00465 0.00000 0.01585 0.01601 2.60210 R2 2.02379 0.00043 0.00000 0.00205 0.00205 2.02584 R3 2.02458 0.00021 0.00000 0.00074 0.00074 2.02532 R4 2.59912 -0.00111 0.00000 -0.00595 -0.00579 2.59333 R5 2.03298 0.00005 0.00000 0.00075 0.00075 2.03374 R6 4.51430 -0.00527 0.00000 -0.11132 -0.11129 4.40301 R7 2.02083 0.00083 0.00000 0.00251 0.00251 2.02334 R8 2.02535 0.00003 0.00000 0.00148 0.00148 2.02683 R9 2.59577 -0.00309 0.00000 -0.00873 -0.00886 2.58691 R10 2.03000 -0.00030 0.00000 -0.00086 -0.00086 2.02915 R11 2.02275 0.00049 0.00000 0.00378 0.00378 2.02653 R12 2.58721 0.00527 0.00000 0.01506 0.01489 2.60210 R13 2.03170 0.00028 0.00000 0.00128 0.00128 2.03298 R14 2.02656 -0.00003 0.00000 -0.00092 -0.00092 2.02565 R15 2.02496 0.00040 0.00000 0.00170 0.00170 2.02667 R16 4.52326 -0.00924 0.00000 -0.16594 -0.16597 4.35729 A1 2.09426 -0.00069 0.00000 -0.00566 -0.00777 2.08649 A2 2.12235 0.00036 0.00000 -0.00703 -0.00761 2.11473 A3 2.03743 -0.00068 0.00000 -0.01065 -0.01261 2.02482 A4 2.15688 0.00073 0.00000 -0.00237 -0.00335 2.15353 A5 2.06173 -0.00069 0.00000 -0.00446 -0.00449 2.05724 A6 2.05530 -0.00023 0.00000 0.00051 0.00044 2.05574 A7 1.78989 -0.00156 0.00000 -0.01351 -0.01326 1.77663 A8 2.11559 -0.00032 0.00000 -0.00084 -0.00340 2.11220 A9 2.10617 -0.00012 0.00000 -0.00261 -0.00364 2.10253 A10 1.31627 0.00831 0.00000 0.12078 0.12051 1.43677 A11 1.76104 0.00007 0.00000 0.01262 0.01276 1.77380 A12 2.04521 -0.00082 0.00000 -0.01921 -0.02330 2.02191 A13 1.67599 0.00186 0.00000 0.02628 0.02591 1.70189 A14 1.71034 -0.00529 0.00000 -0.07176 -0.07136 1.63898 A15 1.52675 0.00680 0.00000 0.10251 0.10339 1.63014 A16 2.08904 0.00073 0.00000 0.00559 0.00566 2.09470 A17 2.13238 -0.00110 0.00000 -0.01646 -0.02028 2.11210 A18 2.03858 -0.00046 0.00000 -0.00285 -0.00113 2.03745 A19 2.15864 0.00006 0.00000 0.00470 0.00432 2.16296 A20 2.05897 -0.00036 0.00000 -0.00577 -0.00691 2.05205 A21 2.05908 0.00002 0.00000 -0.00726 -0.00840 2.05068 A22 2.12185 -0.00039 0.00000 -0.01005 -0.01021 2.11163 A23 2.09621 -0.00032 0.00000 -0.01065 -0.01365 2.08256 A24 2.03395 -0.00021 0.00000 -0.00027 -0.00068 2.03327 A25 1.76400 -0.00119 0.00000 -0.00078 -0.00056 1.76345 A26 1.41910 0.00573 0.00000 0.09270 0.09261 1.51171 A27 1.74218 -0.00045 0.00000 0.00210 0.00212 1.74430 A28 1.70351 0.00210 0.00000 0.03017 0.02948 1.73300 A29 1.57514 -0.00226 0.00000 -0.02585 -0.02538 1.54976 A30 1.66447 0.00359 0.00000 0.07469 0.07505 1.73951 D1 -0.28103 -0.00388 0.00000 -0.08487 -0.08452 -0.36555 D2 3.00998 -0.00239 0.00000 -0.03427 -0.03407 2.97591 D3 3.12603 0.00076 0.00000 0.02094 0.02090 -3.13625 D4 0.13386 0.00225 0.00000 0.07154 0.07134 0.20520 D5 -1.09475 -0.00240 0.00000 -0.01564 -0.01562 -1.11037 D6 0.30857 0.00643 0.00000 0.11847 0.11812 0.42669 D7 -3.03095 -0.00131 0.00000 -0.02051 -0.02039 -3.05134 D8 1.89793 -0.00392 0.00000 -0.06646 -0.06642 1.83151 D9 -2.98193 0.00491 0.00000 0.06765 0.06732 -2.91461 D10 -0.03827 -0.00283 0.00000 -0.07133 -0.07118 -0.10945 D11 -0.17515 0.00107 0.00000 0.01699 0.01815 -0.15701 D12 1.93995 0.00115 0.00000 0.01379 0.01458 1.95453 D13 -2.30614 0.00149 0.00000 0.02323 0.02155 -2.28459 D14 -2.25882 0.00024 0.00000 0.00236 0.00388 -2.25494 D15 -0.14372 0.00032 0.00000 -0.00084 0.00032 -0.14340 D16 1.89338 0.00065 0.00000 0.00859 0.00729 1.90066 D17 2.00842 0.00036 0.00000 0.01398 0.01407 2.02248 D18 -2.15967 0.00044 0.00000 0.01078 0.01050 -2.14916 D19 -0.12257 0.00078 0.00000 0.02022 0.01747 -0.10510 D20 1.40076 -0.00374 0.00000 -0.05918 -0.05901 1.34175 D21 -1.61584 -0.00097 0.00000 0.02102 0.02133 -1.59450 D22 -0.39308 0.00117 0.00000 0.00784 0.00786 -0.38522 D23 2.87350 0.00394 0.00000 0.08804 0.08821 2.96171 D24 2.98568 0.00538 0.00000 0.07719 0.07650 3.06218 D25 -0.03092 0.00816 0.00000 0.15739 0.15685 0.12592 D26 0.38585 0.00171 0.00000 0.04329 0.04308 0.42893 D27 -3.03062 -0.00231 0.00000 -0.04728 -0.04668 -3.07730 D28 -2.88074 -0.00109 0.00000 -0.03682 -0.03711 -2.91785 D29 -0.01403 -0.00511 0.00000 -0.12739 -0.12687 -0.14090 D30 1.22486 0.00202 0.00000 0.02182 0.02182 1.24668 D31 -1.76731 0.00350 0.00000 0.07242 0.07227 -1.69505 D32 -0.11771 -0.00014 0.00000 -0.01296 -0.01377 -0.13147 D33 -2.24571 0.00042 0.00000 -0.00132 -0.00151 -2.24722 D34 2.00087 0.00069 0.00000 -0.00216 -0.00147 1.99940 D35 1.95987 0.00002 0.00000 -0.00581 -0.00642 1.95344 D36 -0.16813 0.00059 0.00000 0.00584 0.00583 -0.16230 D37 -2.20474 0.00086 0.00000 0.00500 0.00588 -2.19886 D38 -2.30202 0.00004 0.00000 -0.00587 -0.00614 -2.30815 D39 1.85317 0.00061 0.00000 0.00578 0.00612 1.85929 D40 -0.18344 0.00088 0.00000 0.00494 0.00617 -0.17728 D41 -1.27225 0.00315 0.00000 0.05693 0.05691 -1.21534 D42 1.74434 0.00035 0.00000 -0.02318 -0.02328 1.72106 Item Value Threshold Converged? Maximum Force 0.009241 0.000450 NO RMS Force 0.002835 0.000300 NO Maximum Displacement 0.160848 0.001800 NO RMS Displacement 0.044394 0.001200 NO Predicted change in Energy=-9.123864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216939 2.706589 0.143776 2 6 0 -0.494456 1.528567 0.096494 3 6 0 0.094456 0.289244 0.119926 4 6 0 1.324131 0.308829 -1.859038 5 6 0 0.812376 1.468393 -2.376239 6 6 0 1.178066 2.726320 -1.952046 7 1 0 2.129621 2.897746 -1.489250 8 1 0 0.686546 3.584217 -2.367502 9 1 0 -0.049402 1.390820 -3.015522 10 1 0 2.272602 0.317750 -1.355729 11 1 0 0.953790 -0.647195 -2.173506 12 1 0 1.063599 0.146954 0.552271 13 1 0 -0.497716 -0.596633 -0.002212 14 1 0 -1.540785 1.582231 -0.149547 15 1 0 1.216078 2.705565 0.532320 16 1 0 -0.280375 3.655849 0.128203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376973 0.000000 3 C 2.420564 1.372329 0.000000 4 C 3.314573 2.935834 2.329975 0.000000 5 C 2.870218 2.797470 2.852479 1.368932 0.000000 6 C 2.305781 2.903180 3.377368 2.423684 1.376971 7 H 2.522234 3.357828 3.679079 2.736429 2.136570 8 H 2.701348 3.419318 4.170697 3.375383 2.119580 9 H 3.432688 3.146694 3.326439 2.096366 1.075808 10 H 3.490103 3.351364 2.631100 1.073778 2.120773 11 H 4.142537 3.461828 2.622061 1.072392 2.129979 12 H 2.726799 2.131694 1.070703 2.430739 3.222651 13 H 3.382798 2.127493 1.072550 2.754413 3.408324 14 H 2.107087 1.076207 2.102009 3.570946 3.241679 15 H 1.072029 2.121602 2.695684 3.387419 3.186422 16 H 1.071755 2.138262 3.387417 4.210239 3.500186 6 7 8 9 10 6 C 0.000000 7 H 1.071925 0.000000 8 H 1.072466 1.823468 0.000000 9 H 2.102669 3.057527 2.402610 0.000000 10 H 2.711976 2.587402 3.769491 3.049278 0.000000 11 H 3.388207 3.797023 4.244278 2.422579 1.827333 12 H 3.596920 3.587627 4.525706 3.938924 2.265243 13 H 4.201442 4.617885 4.947381 3.637442 3.216018 14 H 3.456891 4.122774 3.726698 3.236459 4.194724 15 H 2.484744 2.226710 3.075940 3.989633 3.222209 16 H 2.705275 2.999826 2.677426 3.881586 4.456754 11 12 13 14 15 11 H 0.000000 12 H 2.841231 0.000000 13 H 2.612268 1.816061 0.000000 14 H 3.910199 3.055386 2.420154 0.000000 15 H 4.316398 2.563227 3.758633 3.054033 0.000000 16 H 5.033609 3.781328 4.260029 2.442472 1.818165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095150 1.226696 0.263066 2 6 0 -1.424484 0.062823 -0.394955 3 6 0 -1.192154 -1.187705 0.120301 4 6 0 1.134089 -1.226181 0.246369 5 6 0 1.369699 -0.065179 -0.439591 6 6 0 1.204416 1.191905 0.097502 7 1 0 1.260431 1.351545 1.155992 8 1 0 1.353209 2.052625 -0.524756 9 1 0 1.513829 -0.135770 -1.503361 10 1 0 1.149143 -1.228252 1.320039 11 1 0 1.208333 -2.179546 -0.239025 12 1 0 -1.108654 -1.342539 1.176455 13 1 0 -1.391426 -2.063216 -0.466330 14 1 0 -1.710556 0.133738 -1.430018 15 1 0 -0.955386 1.211738 1.325840 16 1 0 -1.297413 2.185523 -0.170986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5033055 3.4687924 2.2614852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5849473978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.596313475 A.U. after 14 cycles Convg = 0.7825D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007400627 -0.000475605 -0.015466588 2 6 -0.003492763 -0.001956409 0.009854610 3 6 0.007602551 0.002124309 -0.009018841 4 6 -0.011448303 0.000294437 0.006764583 5 6 0.008531584 -0.002146388 -0.011293948 6 6 -0.011010138 0.000344217 0.014338823 7 1 0.001179033 -0.000255567 -0.001651653 8 1 0.002709675 0.001262455 -0.000836055 9 1 -0.002379892 0.000060152 0.003150551 10 1 -0.001252465 -0.001007466 0.001543276 11 1 0.003628401 0.000338048 -0.003891583 12 1 -0.000809626 0.000613956 0.004248180 13 1 -0.000023032 -0.000164460 0.000841377 14 1 0.000851878 0.000280896 -0.002777904 15 1 -0.000826246 0.000634330 0.003683701 16 1 -0.000661286 0.000053096 0.000511469 ------------------------------------------------------------------- Cartesian Forces: Max 0.015466588 RMS 0.005335217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008682414 RMS 0.001683436 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02455 0.00523 0.01481 0.01622 0.02115 Eigenvalues --- 0.02834 0.03809 0.04418 0.04474 0.05637 Eigenvalues --- 0.05930 0.06252 0.06362 0.06702 0.07524 Eigenvalues --- 0.08093 0.08166 0.08347 0.08633 0.09458 Eigenvalues --- 0.09874 0.11302 0.13968 0.14514 0.15693 Eigenvalues --- 0.15718 0.18870 0.22064 0.37222 0.37227 Eigenvalues --- 0.37230 0.37231 0.37231 0.37231 0.37233 Eigenvalues --- 0.37238 0.37244 0.37271 0.41057 0.43352 Eigenvalues --- 0.44314 0.456781000.000001000.000001000.00000 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: R16 R6 D9 D24 D25 1 0.58686 -0.42371 0.19133 0.18148 0.17013 D29 D27 A10 D6 A28 1 0.16491 0.15539 0.15152 0.14782 -0.14673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04262 -0.05374 -0.00397 -0.02455 2 R2 0.00205 0.00093 0.00189 0.00523 3 R3 0.00246 -0.00083 0.00135 0.01481 4 R4 -0.03578 0.07541 0.01102 0.01622 5 R5 0.00000 0.00206 -0.00592 0.02115 6 R6 0.33658 -0.42371 0.00377 0.02834 7 R7 -0.00220 -0.00090 -0.00410 0.03809 8 R8 -0.00211 0.00042 0.00113 0.04418 9 R9 -0.03824 0.06509 0.00328 0.04474 10 R10 -0.00196 0.00297 0.00023 0.05637 11 R11 -0.00237 0.00668 -0.00150 0.05930 12 R12 0.03325 -0.05981 -0.00081 0.06252 13 R13 0.00001 0.00167 -0.00077 0.06362 14 R14 0.00230 0.00367 0.00017 0.06702 15 R15 0.00221 0.00217 0.00128 0.07524 16 R16 -0.33614 0.58686 -0.00047 0.08093 17 A1 -0.00986 0.03222 0.00040 0.08166 18 A2 -0.02827 0.01547 -0.00070 0.08347 19 A3 -0.00233 0.00822 -0.00034 0.08633 20 A4 -0.01812 0.01517 0.00107 0.09458 21 A5 -0.01754 0.00806 0.00235 0.09874 22 A6 0.01777 -0.01601 -0.00009 0.11302 23 A7 -0.01359 0.07904 -0.00010 0.13968 24 A8 0.09965 -0.02086 -0.00183 0.14514 25 A9 0.10841 -0.03467 -0.00027 0.15693 26 A10 0.13937 0.15152 -0.00026 0.15718 27 A11 -0.02821 -0.03098 -0.00048 0.18870 28 A12 -0.24613 -0.00804 -0.00251 0.22064 29 A13 -0.11456 0.06562 0.00041 0.37222 30 A14 0.03715 0.06343 -0.00039 0.37227 31 A15 -0.02704 0.03105 0.00021 0.37230 32 A16 0.01794 -0.01223 -0.00039 0.37231 33 A17 0.01024 -0.03576 -0.00024 0.37231 34 A18 0.00390 0.00046 0.00000 0.37231 35 A19 0.02277 0.01964 0.00064 0.37233 36 A20 0.01595 -0.01718 0.00037 0.37238 37 A21 -0.02039 -0.00044 0.00050 0.37244 38 A22 -0.09903 0.03701 0.00022 0.37271 39 A23 -0.10549 0.01441 -0.00029 0.41057 40 A24 0.23883 0.00358 -0.00083 0.43352 41 A25 0.12199 -0.08378 -0.00175 0.44314 42 A26 -0.03800 -0.12750 0.00067 0.45678 43 A27 0.02322 0.05385 0.000001000.00000 44 A28 0.00326 -0.14673 0.000001000.00000 45 A29 -0.12728 0.11603 0.000001000.00000 46 A30 0.03843 -0.11767 0.000001000.00000 47 D1 -0.07996 0.11187 0.000001000.00000 48 D2 0.02394 0.07089 0.000001000.00000 49 D3 0.04682 -0.06448 0.000001000.00000 50 D4 0.15073 -0.10546 0.000001000.00000 51 D5 0.12235 -0.07435 0.000001000.00000 52 D6 0.29780 0.14782 0.000001000.00000 53 D7 0.11813 -0.07637 0.000001000.00000 54 D8 0.01476 -0.03084 0.000001000.00000 55 D9 0.19021 0.19133 0.000001000.00000 56 D10 0.01054 -0.03286 0.000001000.00000 57 D11 -0.00312 0.04969 0.000001000.00000 58 D12 0.00425 0.05998 0.000001000.00000 59 D13 0.00905 0.07023 0.000001000.00000 60 D14 -0.12818 0.04903 0.000001000.00000 61 D15 -0.12081 0.05932 0.000001000.00000 62 D16 -0.11600 0.06956 0.000001000.00000 63 D17 0.09905 0.03071 0.000001000.00000 64 D18 0.10642 0.04100 0.000001000.00000 65 D19 0.11123 0.05124 0.000001000.00000 66 D20 0.05718 0.11139 0.000001000.00000 67 D21 -0.04665 0.10005 0.000001000.00000 68 D22 0.07883 -0.00023 0.000001000.00000 69 D23 -0.02500 -0.01157 0.000001000.00000 70 D24 -0.04458 0.18148 0.000001000.00000 71 D25 -0.14841 0.17013 0.000001000.00000 72 D26 -0.29189 -0.01862 0.000001000.00000 73 D27 -0.13470 0.15539 0.000001000.00000 74 D28 -0.18420 -0.00911 0.000001000.00000 75 D29 -0.02700 0.16491 0.000001000.00000 76 D30 -0.05639 -0.07849 0.000001000.00000 77 D31 0.04751 -0.11946 0.000001000.00000 78 D32 0.00589 0.09852 0.000001000.00000 79 D33 0.12900 0.05113 0.000001000.00000 80 D34 -0.09319 0.03391 0.000001000.00000 81 D35 -0.00626 0.10352 0.000001000.00000 82 D36 0.11685 0.05614 0.000001000.00000 83 D37 -0.10534 0.03891 0.000001000.00000 84 D38 -0.01450 0.09172 0.000001000.00000 85 D39 0.10861 0.04434 0.000001000.00000 86 D40 -0.11358 0.02711 0.000001000.00000 87 D41 -0.12245 -0.07369 0.000001000.00000 88 D42 -0.01475 -0.06417 0.000001000.00000 RFO step: Lambda0=6.255469313D-04 Lambda=-7.81941306D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.04320158 RMS(Int)= 0.00221050 Iteration 2 RMS(Cart)= 0.00224435 RMS(Int)= 0.00123301 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00123301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60210 0.00053 0.00000 -0.00697 -0.00635 2.59575 R2 2.02584 0.00056 0.00000 0.00337 0.00337 2.02921 R3 2.02532 0.00035 0.00000 0.00173 0.00173 2.02706 R4 2.59333 -0.00035 0.00000 0.01230 0.01193 2.60525 R5 2.03374 -0.00018 0.00000 0.00003 0.00003 2.03377 R6 4.40301 -0.00337 0.00000 -0.20680 -0.20688 4.19613 R7 2.02334 0.00090 0.00000 0.00442 0.00442 2.02775 R8 2.02683 0.00005 0.00000 0.00134 0.00134 2.02816 R9 2.58691 -0.00108 0.00000 0.01006 0.01051 2.59742 R10 2.02915 -0.00039 0.00000 -0.00124 -0.00124 2.02790 R11 2.02653 -0.00041 0.00000 0.00103 0.00103 2.02755 R12 2.60210 0.00202 0.00000 -0.00351 -0.00404 2.59806 R13 2.03298 0.00003 0.00000 0.00077 0.00077 2.03375 R14 2.02565 0.00029 0.00000 0.00165 0.00165 2.02730 R15 2.02667 0.00009 0.00000 0.00108 0.00108 2.02775 R16 4.35729 -0.00868 0.00000 -0.09485 -0.09485 4.26244 A1 2.08649 -0.00088 0.00000 -0.00837 -0.00892 2.07756 A2 2.11473 0.00013 0.00000 -0.00598 -0.00679 2.10794 A3 2.02482 -0.00021 0.00000 -0.00797 -0.00885 2.01597 A4 2.15353 -0.00146 0.00000 -0.01181 -0.01325 2.14028 A5 2.05724 0.00029 0.00000 -0.00240 -0.00310 2.05414 A6 2.05574 0.00087 0.00000 -0.00021 -0.00129 2.05444 A7 1.77663 -0.00030 0.00000 0.01469 0.01421 1.79084 A8 2.11220 -0.00057 0.00000 -0.01227 -0.01782 2.09438 A9 2.10253 -0.00024 0.00000 -0.01556 -0.01647 2.08606 A10 1.43677 0.00336 0.00000 0.12787 0.12856 1.56533 A11 1.77380 -0.00032 0.00000 -0.00791 -0.00777 1.76602 A12 2.02191 -0.00004 0.00000 -0.01455 -0.01771 2.00419 A13 1.70189 0.00122 0.00000 0.04894 0.04884 1.75073 A14 1.63898 -0.00280 0.00000 -0.04452 -0.04455 1.59443 A15 1.63014 0.00362 0.00000 0.09995 0.10041 1.73055 A16 2.09470 0.00006 0.00000 -0.00809 -0.00802 2.08668 A17 2.11210 -0.00011 0.00000 -0.01172 -0.01809 2.09401 A18 2.03745 -0.00057 0.00000 -0.01165 -0.01179 2.02566 A19 2.16296 -0.00179 0.00000 -0.00620 -0.00732 2.15563 A20 2.05205 0.00063 0.00000 -0.00638 -0.00771 2.04434 A21 2.05068 0.00075 0.00000 -0.00447 -0.00627 2.04441 A22 2.11163 -0.00051 0.00000 -0.01179 -0.01277 2.09886 A23 2.08256 0.00015 0.00000 -0.00434 -0.00456 2.07801 A24 2.03327 -0.00060 0.00000 -0.00675 -0.00778 2.02549 A25 1.76345 0.00074 0.00000 0.00657 0.00727 1.77071 A26 1.51171 0.00262 0.00000 0.04571 0.04509 1.55680 A27 1.74430 -0.00067 0.00000 0.01111 0.01137 1.75567 A28 1.73300 0.00194 0.00000 0.01392 0.01291 1.74591 A29 1.54976 -0.00015 0.00000 0.02844 0.02944 1.57920 A30 1.73951 0.00079 0.00000 0.02201 0.02194 1.76145 D1 -0.36555 -0.00294 0.00000 -0.08842 -0.08850 -0.45405 D2 2.97591 -0.00125 0.00000 -0.00301 -0.00322 2.97269 D3 -3.13625 0.00011 0.00000 -0.01705 -0.01727 3.12966 D4 0.20520 0.00180 0.00000 0.06836 0.06801 0.27321 D5 -1.11037 -0.00064 0.00000 -0.01589 -0.01630 -1.12668 D6 0.42669 0.00305 0.00000 0.14167 0.14040 0.56709 D7 -3.05134 0.00008 0.00000 -0.00946 -0.00916 -3.06050 D8 1.83151 -0.00238 0.00000 -0.10146 -0.10179 1.72972 D9 -2.91461 0.00130 0.00000 0.05610 0.05492 -2.85969 D10 -0.10945 -0.00167 0.00000 -0.09504 -0.09465 -0.20410 D11 -0.15701 0.00099 0.00000 0.05408 0.05616 -0.10085 D12 1.95453 0.00070 0.00000 0.04492 0.04577 2.00030 D13 -2.28459 0.00022 0.00000 0.03937 0.03808 -2.24651 D14 -2.25494 0.00102 0.00000 0.04627 0.04680 -2.20814 D15 -0.14340 0.00072 0.00000 0.03711 0.03641 -0.10699 D16 1.90066 0.00025 0.00000 0.03156 0.02872 1.92938 D17 2.02248 0.00049 0.00000 0.03971 0.04058 2.06306 D18 -2.14916 0.00019 0.00000 0.03055 0.03019 -2.11897 D19 -0.10510 -0.00028 0.00000 0.02500 0.02250 -0.08260 D20 1.34175 -0.00315 0.00000 -0.06959 -0.07007 1.27168 D21 -1.59450 -0.00087 0.00000 0.02981 0.02930 -1.56521 D22 -0.38522 -0.00060 0.00000 -0.04504 -0.04504 -0.43026 D23 2.96171 0.00168 0.00000 0.05436 0.05433 3.01604 D24 3.06218 0.00189 0.00000 0.07726 0.07619 3.13836 D25 0.12592 0.00417 0.00000 0.17667 0.17556 0.30148 D26 0.42893 0.00289 0.00000 0.08236 0.08172 0.51065 D27 -3.07730 -0.00026 0.00000 0.00887 0.00892 -3.06839 D28 -2.91785 0.00059 0.00000 -0.01718 -0.01780 -2.93566 D29 -0.14090 -0.00255 0.00000 -0.09066 -0.09061 -0.23151 D30 1.24668 0.00036 0.00000 -0.03299 -0.03364 1.21304 D31 -1.69505 0.00204 0.00000 0.05242 0.05164 -1.64341 D32 -0.13147 0.00027 0.00000 0.03876 0.03826 -0.09322 D33 -2.24722 0.00067 0.00000 0.04462 0.04431 -2.20292 D34 1.99940 0.00126 0.00000 0.04500 0.04450 2.04391 D35 1.95344 -0.00009 0.00000 0.03921 0.03902 1.99246 D36 -0.16230 0.00030 0.00000 0.04507 0.04506 -0.11724 D37 -2.19886 0.00089 0.00000 0.04545 0.04526 -2.15360 D38 -2.30815 0.00011 0.00000 0.03892 0.03882 -2.26933 D39 1.85929 0.00051 0.00000 0.04478 0.04487 1.90415 D40 -0.17728 0.00110 0.00000 0.04516 0.04506 -0.13221 D41 -1.21534 0.00197 0.00000 0.04257 0.04188 -1.17347 D42 1.72106 -0.00032 0.00000 -0.05697 -0.05765 1.66341 Item Value Threshold Converged? Maximum Force 0.008682 0.000450 NO RMS Force 0.001683 0.000300 NO Maximum Displacement 0.128338 0.001800 NO RMS Displacement 0.043108 0.001200 NO Predicted change in Energy=-4.412880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219074 2.707881 0.115273 2 6 0 -0.473133 1.521840 0.084174 3 6 0 0.154526 0.294391 0.092257 4 6 0 1.262283 0.303789 -1.832163 5 6 0 0.799808 1.478130 -2.376479 6 6 0 1.175038 2.722291 -1.927665 7 1 0 2.141058 2.868417 -1.484551 8 1 0 0.718341 3.591856 -2.359746 9 1 0 -0.087568 1.422070 -2.982826 10 1 0 2.204689 0.293184 -1.318992 11 1 0 0.929106 -0.637210 -2.225488 12 1 0 1.081319 0.169185 0.618371 13 1 0 -0.430737 -0.599557 -0.008773 14 1 0 -1.506538 1.553537 -0.214698 15 1 0 1.197708 2.728750 0.556766 16 1 0 -0.299503 3.646692 0.096938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373613 0.000000 3 C 2.414463 1.378641 0.000000 4 C 3.265034 2.857912 2.220497 0.000000 5 C 2.838726 2.770758 2.812878 1.374496 0.000000 6 C 2.255587 2.864445 3.319070 2.421958 1.374834 7 H 2.505839 3.332891 3.613619 2.733203 2.127766 8 H 2.675144 3.417210 4.147708 3.374256 2.115362 9 H 3.368317 3.092750 3.284267 2.096825 1.076214 10 H 3.439555 3.263311 2.488934 1.073120 2.120393 11 H 4.144025 3.458657 2.615300 1.072936 2.124660 12 H 2.727920 2.128699 1.073041 2.460891 3.280505 13 H 3.372950 2.123855 1.073258 2.647093 3.381872 14 H 2.102173 1.076223 2.106847 3.441575 3.161996 15 H 1.073813 2.114636 2.688885 3.404642 3.213456 16 H 1.072671 2.131972 3.382910 4.163605 3.468276 6 7 8 9 10 6 C 0.000000 7 H 1.072799 0.000000 8 H 1.073038 1.820290 0.000000 9 H 2.097168 3.050168 2.397017 0.000000 10 H 2.707623 2.581333 3.764789 3.049126 0.000000 11 H 3.381631 3.782491 4.236443 2.418228 1.820571 12 H 3.606859 3.582063 4.551441 3.988062 2.242925 13 H 4.158766 4.562773 4.941194 3.612442 3.075570 14 H 3.389852 4.080000 3.702171 3.113406 4.071997 15 H 2.484543 2.253084 3.079089 3.985983 3.234882 16 H 2.669796 3.010508 2.659758 3.805103 4.418354 11 12 13 14 15 11 H 0.000000 12 H 2.959894 0.000000 13 H 2.600849 1.808476 0.000000 14 H 3.843828 3.050809 2.415692 0.000000 15 H 4.375245 2.562950 3.748239 3.047824 0.000000 16 H 5.025431 3.777779 4.249591 2.436257 1.815406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054137 -1.245840 0.232154 2 6 0 1.396987 -0.079991 -0.408206 3 6 0 1.164091 1.164274 0.137883 4 6 0 -1.053118 1.248127 0.224843 5 6 0 -1.369171 0.078739 -0.424680 6 6 0 -1.197764 -1.167636 0.129701 7 1 0 -1.259732 -1.299671 1.192539 8 1 0 -1.404496 -2.035927 -0.465902 9 1 0 -1.491879 0.128255 -1.492728 10 1 0 -1.035618 1.269768 1.297602 11 1 0 -1.207533 2.191078 -0.263203 12 1 0 1.205053 1.299547 1.201576 13 1 0 1.383305 2.043624 -0.437071 14 1 0 1.610463 -0.132149 -1.461754 15 1 0 0.990094 -1.252317 1.304036 16 1 0 1.239376 -2.198245 -0.225270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5164305 3.6087917 2.3204450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1945237277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600792523 A.U. after 14 cycles Convg = 0.4731D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002216759 -0.001435157 -0.002474709 2 6 -0.002838462 0.004090447 0.005023536 3 6 0.005445622 -0.003503475 -0.007731466 4 6 -0.006979274 -0.002563730 0.010786566 5 6 0.003014941 0.004942516 -0.006924855 6 6 -0.005254141 -0.003070399 0.003275804 7 1 -0.000068865 0.000104891 0.000498650 8 1 0.001232447 0.001297678 0.001074517 9 1 0.000262903 -0.000138728 -0.000599587 10 1 0.001427730 -0.000827716 -0.001858548 11 1 0.000956652 -0.000394011 0.000319367 12 1 0.000497623 0.000977094 0.000087299 13 1 -0.000039917 -0.000402805 0.000579863 14 1 0.000436854 -0.000004755 -0.001403817 15 1 -0.000191347 0.000871515 0.000470415 16 1 -0.000119525 0.000056633 -0.001123033 ------------------------------------------------------------------- Cartesian Forces: Max 0.010786566 RMS 0.003176358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005669924 RMS 0.001186022 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02657 0.00500 0.01413 0.01592 0.02157 Eigenvalues --- 0.02865 0.03793 0.04541 0.04749 0.05718 Eigenvalues --- 0.06034 0.06309 0.06419 0.06755 0.07376 Eigenvalues --- 0.07990 0.08155 0.08265 0.08708 0.09487 Eigenvalues --- 0.09876 0.11457 0.14002 0.14695 0.15359 Eigenvalues --- 0.15409 0.19040 0.22109 0.37222 0.37228 Eigenvalues --- 0.37230 0.37231 0.37231 0.37231 0.37233 Eigenvalues --- 0.37237 0.37245 0.37271 0.40945 0.43313 Eigenvalues --- 0.44299 0.456801000.000001000.000001000.00000 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: R16 R6 D25 D9 D24 1 0.55503 -0.46579 0.18160 0.17962 0.17150 A10 D6 D27 D29 A28 1 0.16245 0.15984 0.15830 0.14557 -0.13769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04141 -0.05492 0.00188 -0.02657 2 R2 0.00201 0.00105 0.00164 0.00500 3 R3 0.00242 -0.00050 0.00352 0.01413 4 R4 -0.03574 0.08159 -0.00429 0.01592 5 R5 0.00000 0.00203 0.00230 0.02157 6 R6 0.33317 -0.46579 -0.00143 0.02865 7 R7 -0.00224 -0.00003 -0.00143 0.03793 8 R8 -0.00214 0.00102 0.00047 0.04541 9 R9 -0.03990 0.07302 -0.00045 0.04749 10 R10 -0.00199 0.00358 0.00131 0.05718 11 R11 -0.00239 0.00669 -0.00019 0.06034 12 R12 0.03474 -0.06169 -0.00004 0.06309 13 R13 0.00000 0.00192 0.00118 0.06419 14 R14 0.00226 0.00403 -0.00105 0.06755 15 R15 0.00217 0.00231 -0.00091 0.07376 16 R16 -0.33266 0.55503 0.00047 0.07990 17 A1 -0.01594 0.03596 0.00066 0.08155 18 A2 -0.02883 0.01752 0.00033 0.08265 19 A3 -0.00365 0.00901 -0.00047 0.08708 20 A4 -0.02419 0.01010 -0.00178 0.09487 21 A5 -0.02274 0.01018 0.00260 0.09876 22 A6 0.02094 -0.01576 -0.00065 0.11457 23 A7 -0.00668 0.08318 -0.00352 0.14002 24 A8 0.09800 -0.03812 0.00119 0.14695 25 A9 0.10712 -0.04194 0.00017 0.15359 26 A10 0.12580 0.16245 -0.00080 0.15409 27 A11 -0.04344 -0.03233 -0.00033 0.19040 28 A12 -0.24765 -0.01816 -0.00352 0.22109 29 A13 -0.11916 0.07797 0.00026 0.37222 30 A14 0.03692 0.06214 0.00012 0.37228 31 A15 -0.02583 0.04373 0.00003 0.37230 32 A16 0.01878 -0.02111 0.00011 0.37231 33 A17 0.02356 -0.04401 -0.00005 0.37231 34 A18 0.00421 -0.01065 0.00022 0.37231 35 A19 0.02815 0.01394 0.00017 0.37233 36 A20 0.02248 -0.01640 0.00051 0.37237 37 A21 -0.02289 -0.00009 -0.00005 0.37245 38 A22 -0.09851 0.03600 0.00007 0.37271 39 A23 -0.10763 0.02352 0.00027 0.40945 40 A24 0.24370 0.00207 0.00039 0.43313 41 A25 0.12109 -0.07896 0.00490 0.44299 42 A26 -0.03692 -0.12078 0.00300 0.45680 43 A27 0.02352 0.05146 0.000001000.00000 44 A28 0.00316 -0.13769 0.000001000.00000 45 A29 -0.12542 0.11218 0.000001000.00000 46 A30 0.04354 -0.11307 0.000001000.00000 47 D1 -0.07839 0.08474 0.000001000.00000 48 D2 0.02373 0.06895 0.000001000.00000 49 D3 0.04642 -0.07756 0.000001000.00000 50 D4 0.14854 -0.09335 0.000001000.00000 51 D5 0.11963 -0.07321 0.000001000.00000 52 D6 0.29462 0.15984 0.000001000.00000 53 D7 0.12926 -0.07165 0.000001000.00000 54 D8 0.01077 -0.05343 0.000001000.00000 55 D9 0.18575 0.17962 0.000001000.00000 56 D10 0.02040 -0.05187 0.000001000.00000 57 D11 -0.00307 0.06379 0.000001000.00000 58 D12 0.00851 0.06656 0.000001000.00000 59 D13 0.01712 0.07235 0.000001000.00000 60 D14 -0.13573 0.05087 0.000001000.00000 61 D15 -0.12416 0.05364 0.000001000.00000 62 D16 -0.11555 0.05943 0.000001000.00000 63 D17 0.09424 0.03716 0.000001000.00000 64 D18 0.10582 0.03993 0.000001000.00000 65 D19 0.11443 0.04572 0.000001000.00000 66 D20 0.05541 0.08332 0.000001000.00000 67 D21 -0.04664 0.09342 0.000001000.00000 68 D22 0.07807 -0.03091 0.000001000.00000 69 D23 -0.02398 -0.02081 0.000001000.00000 70 D24 -0.04572 0.17150 0.000001000.00000 71 D25 -0.14777 0.18160 0.000001000.00000 72 D26 -0.29159 0.00003 0.000001000.00000 73 D27 -0.13527 0.15830 0.000001000.00000 74 D28 -0.18223 -0.01270 0.000001000.00000 75 D29 -0.02591 0.14557 0.000001000.00000 76 D30 -0.05586 -0.09319 0.000001000.00000 77 D31 0.04626 -0.10898 0.000001000.00000 78 D32 0.00628 0.10588 0.000001000.00000 79 D33 0.13308 0.06132 0.000001000.00000 80 D34 -0.09349 0.04652 0.000001000.00000 81 D35 -0.00643 0.10780 0.000001000.00000 82 D36 0.12037 0.06323 0.000001000.00000 83 D37 -0.10620 0.04844 0.000001000.00000 84 D38 -0.01581 0.09657 0.000001000.00000 85 D39 0.11099 0.05200 0.000001000.00000 86 D40 -0.11557 0.03721 0.000001000.00000 87 D41 -0.12102 -0.05789 0.000001000.00000 88 D42 -0.01166 -0.07062 0.000001000.00000 RFO step: Lambda0=1.329596820D-04 Lambda=-2.81626879D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03767295 RMS(Int)= 0.00115632 Iteration 2 RMS(Cart)= 0.00107176 RMS(Int)= 0.00057417 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00057417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59575 -0.00074 0.00000 0.00093 0.00070 2.59646 R2 2.02921 0.00004 0.00000 0.00077 0.00077 2.02998 R3 2.02706 0.00013 0.00000 0.00124 0.00124 2.02830 R4 2.60525 0.00407 0.00000 0.00697 0.00687 2.61212 R5 2.03377 -0.00003 0.00000 -0.00031 -0.00031 2.03346 R6 4.19613 -0.00567 0.00000 -0.08403 -0.08415 4.11198 R7 2.02775 0.00036 0.00000 0.00268 0.00268 2.03044 R8 2.02816 0.00030 0.00000 0.00179 0.00179 2.02995 R9 2.59742 0.00436 0.00000 0.01069 0.01071 2.60813 R10 2.02790 0.00037 0.00000 0.00094 0.00094 2.02884 R11 2.02755 -0.00007 0.00000 -0.00047 -0.00047 2.02708 R12 2.59806 -0.00091 0.00000 0.00371 0.00399 2.60205 R13 2.03375 0.00013 0.00000 0.00032 0.00032 2.03407 R14 2.02730 0.00016 0.00000 0.00064 0.00064 2.02793 R15 2.02775 0.00009 0.00000 0.00003 0.00003 2.02777 R16 4.26244 -0.00266 0.00000 -0.18155 -0.18142 4.08102 A1 2.07756 -0.00010 0.00000 -0.00779 -0.00886 2.06871 A2 2.10794 0.00035 0.00000 -0.00526 -0.00555 2.10239 A3 2.01597 -0.00015 0.00000 -0.00932 -0.00951 2.00645 A4 2.14028 -0.00170 0.00000 -0.01495 -0.01575 2.12452 A5 2.05414 0.00087 0.00000 -0.00436 -0.00612 2.04802 A6 2.05444 0.00055 0.00000 -0.00407 -0.00570 2.04875 A7 1.79084 0.00087 0.00000 0.00902 0.00900 1.79985 A8 2.09438 -0.00066 0.00000 -0.00702 -0.00708 2.08730 A9 2.08606 0.00015 0.00000 -0.00035 -0.00072 2.08534 A10 1.56533 -0.00019 0.00000 0.02606 0.02593 1.59126 A11 1.76602 -0.00024 0.00000 -0.00188 -0.00166 1.76436 A12 2.00419 0.00027 0.00000 -0.00824 -0.00840 1.99579 A13 1.75073 0.00127 0.00000 0.03410 0.03394 1.78467 A14 1.59443 0.00012 0.00000 -0.01137 -0.01091 1.58352 A15 1.73055 0.00025 0.00000 0.03725 0.03643 1.76698 A16 2.08668 -0.00046 0.00000 -0.01668 -0.01719 2.06949 A17 2.09401 0.00035 0.00000 0.00771 0.00627 2.10027 A18 2.02566 -0.00060 0.00000 -0.01714 -0.01740 2.00826 A19 2.15563 -0.00221 0.00000 -0.01903 -0.02019 2.13544 A20 2.04434 0.00092 0.00000 -0.00003 -0.00071 2.04363 A21 2.04441 0.00093 0.00000 0.00001 -0.00061 2.04379 A22 2.09886 0.00011 0.00000 -0.02042 -0.02036 2.07850 A23 2.07801 0.00049 0.00000 0.00477 0.00239 2.08040 A24 2.02549 -0.00053 0.00000 -0.01051 -0.01048 2.01501 A25 1.77071 0.00025 0.00000 0.02659 0.02658 1.79730 A26 1.55680 0.00010 0.00000 0.04037 0.04048 1.59729 A27 1.75567 -0.00062 0.00000 -0.01417 -0.01412 1.74155 A28 1.74591 0.00150 0.00000 0.05486 0.05507 1.80098 A29 1.57920 -0.00149 0.00000 -0.03191 -0.03144 1.54776 A30 1.76145 -0.00031 0.00000 0.03469 0.03353 1.79498 D1 -0.45405 -0.00091 0.00000 -0.09782 -0.09757 -0.55162 D2 2.97269 0.00013 0.00000 -0.00233 -0.00218 2.97050 D3 3.12966 -0.00112 0.00000 -0.03821 -0.03824 3.09143 D4 0.27321 -0.00008 0.00000 0.05728 0.05714 0.33036 D5 -1.12668 0.00027 0.00000 0.01385 0.01409 -1.11259 D6 0.56709 0.00037 0.00000 0.04833 0.04833 0.61543 D7 -3.06050 -0.00010 0.00000 0.01010 0.01024 -3.05026 D8 1.72972 -0.00072 0.00000 -0.08170 -0.08139 1.64833 D9 -2.85969 -0.00061 0.00000 -0.04722 -0.04715 -2.90684 D10 -0.20410 -0.00109 0.00000 -0.08545 -0.08524 -0.28934 D11 -0.10085 0.00013 0.00000 0.04044 0.04142 -0.05943 D12 2.00030 -0.00015 0.00000 0.02536 0.02572 2.02602 D13 -2.24651 -0.00072 0.00000 0.00971 0.00962 -2.23689 D14 -2.20814 0.00074 0.00000 0.03984 0.04044 -2.16769 D15 -0.10699 0.00047 0.00000 0.02476 0.02475 -0.08224 D16 1.92938 -0.00010 0.00000 0.00912 0.00864 1.93803 D17 2.06306 0.00053 0.00000 0.04281 0.04348 2.10654 D18 -2.11897 0.00026 0.00000 0.02773 0.02778 -2.09119 D19 -0.08260 -0.00031 0.00000 0.01208 0.01168 -0.07092 D20 1.27168 -0.00175 0.00000 -0.10196 -0.10180 1.16988 D21 -1.56521 -0.00058 0.00000 -0.02931 -0.02941 -1.59462 D22 -0.43026 -0.00253 0.00000 -0.10459 -0.10416 -0.53442 D23 3.01604 -0.00136 0.00000 -0.03194 -0.03178 2.98426 D24 3.13836 -0.00048 0.00000 -0.03157 -0.03131 3.10705 D25 0.30148 0.00069 0.00000 0.04108 0.04107 0.34255 D26 0.51065 0.00077 0.00000 0.05017 0.04984 0.56050 D27 -3.06839 0.00083 0.00000 -0.01933 -0.01957 -3.08795 D28 -2.93566 -0.00040 0.00000 -0.02249 -0.02256 -2.95822 D29 -0.23151 -0.00034 0.00000 -0.09199 -0.09197 -0.32349 D30 1.21304 -0.00067 0.00000 -0.03714 -0.03701 1.17603 D31 -1.64341 0.00037 0.00000 0.05834 0.05837 -1.58504 D32 -0.09322 0.00024 0.00000 0.02392 0.02259 -0.07062 D33 -2.20292 0.00028 0.00000 0.04519 0.04472 -2.15819 D34 2.04391 0.00118 0.00000 0.05928 0.05954 2.10344 D35 1.99246 0.00019 0.00000 0.02764 0.02714 2.01960 D36 -0.11724 0.00022 0.00000 0.04890 0.04927 -0.06797 D37 -2.15360 0.00112 0.00000 0.06300 0.06409 -2.08952 D38 -2.26933 0.00001 0.00000 0.02518 0.02431 -2.24502 D39 1.90415 0.00004 0.00000 0.04644 0.04645 1.95060 D40 -0.13221 0.00094 0.00000 0.06054 0.06126 -0.07095 D41 -1.17347 0.00160 0.00000 0.05962 0.05969 -1.11378 D42 1.66341 0.00043 0.00000 -0.01304 -0.01272 1.65069 Item Value Threshold Converged? Maximum Force 0.005670 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.153703 0.001800 NO RMS Displacement 0.037469 0.001200 NO Predicted change in Energy=-1.554144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229079 2.709250 0.077545 2 6 0 -0.462500 1.522096 0.092400 3 6 0 0.187427 0.302151 0.088417 4 6 0 1.220039 0.298729 -1.826924 5 6 0 0.794104 1.483939 -2.391469 6 6 0 1.144956 2.712530 -1.878204 7 1 0 2.100542 2.825934 -1.403214 8 1 0 0.744939 3.601123 -2.327458 9 1 0 -0.086230 1.443988 -3.009548 10 1 0 2.171305 0.279549 -1.329556 11 1 0 0.901365 -0.640898 -2.234604 12 1 0 1.117752 0.194842 0.615149 13 1 0 -0.386966 -0.602622 0.015112 14 1 0 -1.483042 1.540316 -0.248283 15 1 0 1.188775 2.749972 0.558456 16 1 0 -0.296074 3.644346 0.034579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373985 0.000000 3 C 2.407484 1.382276 0.000000 4 C 3.227943 2.830436 2.175966 0.000000 5 C 2.813658 2.783903 2.813275 1.380165 0.000000 6 C 2.159582 2.807904 3.254902 2.415513 1.376944 7 H 2.389276 3.241302 3.500637 2.709536 2.117635 8 H 2.616407 3.411154 4.126801 3.373731 2.118722 9 H 3.351186 3.125661 3.313014 2.101560 1.076385 10 H 3.414033 3.240804 2.438632 1.073615 2.115395 11 H 4.125710 3.457400 2.606812 1.072685 2.133318 12 H 2.720479 2.128864 1.074460 2.446421 3.287289 13 H 3.369259 2.127465 1.074205 2.605378 3.397102 14 H 2.098553 1.076059 2.106392 3.367535 3.127590 15 H 1.074221 2.109880 2.686161 3.420468 3.234294 16 H 1.073329 2.129550 3.377416 4.117881 3.426595 6 7 8 9 10 6 C 0.000000 7 H 1.073136 0.000000 8 H 1.073051 1.814609 0.000000 9 H 2.098799 3.045005 2.410253 0.000000 10 H 2.696999 2.548433 3.750091 3.045448 0.000000 11 H 3.381100 3.761404 4.245919 2.433645 1.810823 12 H 3.543487 3.458658 4.516710 4.018502 2.213374 13 H 4.113595 4.467029 4.943715 3.664372 3.021772 14 H 3.307129 3.978537 3.678830 3.095957 4.014092 15 H 2.437341 2.164542 3.041372 4.007727 3.260819 16 H 2.569744 2.912184 2.581626 3.761956 4.389838 11 12 13 14 15 11 H 0.000000 12 H 2.977646 0.000000 13 H 2.592775 1.805594 0.000000 14 H 3.793226 3.052858 2.421352 0.000000 15 H 4.402474 2.556745 3.744071 3.041825 0.000000 16 H 4.994633 3.772935 4.247985 2.432251 1.810836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051169 -1.217377 0.209732 2 6 0 1.392158 -0.043104 -0.416882 3 6 0 1.114331 1.188433 0.145980 4 6 0 -1.060463 1.224061 0.207866 5 6 0 -1.390634 0.035314 -0.410780 6 6 0 -1.107397 -1.190285 0.149271 7 1 0 -1.113839 -1.289664 1.217777 8 1 0 -1.341928 -2.082811 -0.398298 9 1 0 -1.546878 0.063626 -1.475389 10 1 0 -1.043059 1.257006 1.280834 11 1 0 -1.267994 2.160592 -0.272233 12 1 0 1.168645 1.308903 1.212283 13 1 0 1.319858 2.083126 -0.411873 14 1 0 1.545857 -0.077448 -1.481354 15 1 0 1.049220 -1.244055 1.283619 16 1 0 1.235129 -2.161525 -0.266482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399338 3.7142492 2.3649988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5026394147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602166615 A.U. after 12 cycles Convg = 0.9366D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002537803 0.005110208 -0.000602231 2 6 -0.001340924 -0.005251303 -0.002171319 3 6 -0.000277455 -0.001477795 -0.001423055 4 6 -0.000786940 0.002683146 0.004139837 5 6 -0.002787423 -0.004025633 -0.000898350 6 6 0.001615582 0.000266336 0.003670447 7 1 0.001561560 0.000914506 -0.002638861 8 1 -0.000380428 0.001262029 0.001818362 9 1 0.001203345 -0.000143355 -0.002190319 10 1 0.001028700 -0.000869636 -0.000901337 11 1 -0.001189229 -0.000277846 0.000346152 12 1 0.000182340 0.001214005 -0.000697727 13 1 -0.000048266 0.000157933 -0.000019924 14 1 -0.000617002 -0.000313606 0.000923481 15 1 -0.000151558 0.000880280 0.000322556 16 1 -0.000550103 -0.000129270 0.000322286 ------------------------------------------------------------------- Cartesian Forces: Max 0.005251303 RMS 0.001868877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005691687 RMS 0.001002661 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02535 0.00470 0.01412 0.01626 0.02161 Eigenvalues --- 0.02910 0.03800 0.04540 0.04827 0.05550 Eigenvalues --- 0.06118 0.06250 0.06480 0.06972 0.07264 Eigenvalues --- 0.07980 0.08255 0.08277 0.08765 0.09459 Eigenvalues --- 0.10081 0.11603 0.13979 0.14919 0.14978 Eigenvalues --- 0.15194 0.19212 0.22141 0.37222 0.37228 Eigenvalues --- 0.37230 0.37231 0.37231 0.37231 0.37234 Eigenvalues --- 0.37237 0.37245 0.37271 0.40903 0.43315 Eigenvalues --- 0.44379 0.457021000.000001000.000001000.00000 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: R16 R6 D25 A10 D6 1 0.53102 -0.48123 0.19070 0.17335 0.17010 D9 D24 D27 A28 D29 1 0.16888 0.16384 0.15311 -0.13022 0.12334 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04269 -0.05731 0.00131 -0.02535 2 R2 0.00202 0.00129 0.00072 0.00470 3 R3 0.00243 -0.00042 0.00026 0.01412 4 R4 -0.03243 0.08235 -0.00081 0.01626 5 R5 0.00000 0.00186 0.00052 0.02161 6 R6 0.33503 -0.48123 -0.00097 0.02910 7 R7 -0.00223 0.00062 -0.00041 0.03800 8 R8 -0.00213 0.00138 0.00025 0.04540 9 R9 -0.04257 0.07463 -0.00086 0.04827 10 R10 -0.00197 0.00330 0.00057 0.05550 11 R11 -0.00238 0.00654 0.00087 0.06118 12 R12 0.03282 -0.06447 -0.00035 0.06250 13 R13 0.00000 0.00181 0.00040 0.06480 14 R14 0.00228 0.00384 0.00188 0.06972 15 R15 0.00219 0.00205 0.00173 0.07264 16 R16 -0.33309 0.53102 0.00052 0.07980 17 A1 -0.02334 0.03968 -0.00017 0.08255 18 A2 -0.02721 0.01700 0.00023 0.08277 19 A3 -0.00494 0.00999 -0.00190 0.08765 20 A4 -0.03235 0.00884 0.00012 0.09459 21 A5 -0.02755 0.00814 0.00231 0.10081 22 A6 0.02459 -0.01791 0.00133 0.11603 23 A7 -0.00288 0.08425 -0.00211 0.13979 24 A8 0.09658 -0.04238 -0.00106 0.14919 25 A9 0.10856 -0.04465 -0.00002 0.14978 26 A10 0.12442 0.17335 0.00081 0.15194 27 A11 -0.04895 -0.03473 0.00022 0.19212 28 A12 -0.24941 -0.02318 -0.00091 0.22141 29 A13 -0.12275 0.08404 0.00003 0.37222 30 A14 0.03727 0.05565 0.00047 0.37228 31 A15 -0.02335 0.05467 0.00001 0.37230 32 A16 0.02197 -0.02732 -0.00024 0.37231 33 A17 0.02881 -0.04860 -0.00025 0.37231 34 A18 0.00462 -0.01755 -0.00028 0.37231 35 A19 0.03093 0.01130 0.00054 0.37234 36 A20 0.02667 -0.01715 0.00001 0.37237 37 A21 -0.02320 -0.00279 0.00011 0.37245 38 A22 -0.09585 0.03120 0.00051 0.37271 39 A23 -0.10631 0.03324 0.00069 0.40903 40 A24 0.24454 0.00341 0.00148 0.43315 41 A25 0.12086 -0.07399 -0.00562 0.44379 42 A26 -0.03566 -0.11518 0.00470 0.45702 43 A27 0.02371 0.04916 0.000001000.00000 44 A28 0.00389 -0.13022 0.000001000.00000 45 A29 -0.11999 0.10451 0.000001000.00000 46 A30 0.04506 -0.10256 0.000001000.00000 47 D1 -0.07522 0.06101 0.000001000.00000 48 D2 0.02348 0.06762 0.000001000.00000 49 D3 0.04875 -0.08922 0.000001000.00000 50 D4 0.14745 -0.08261 0.000001000.00000 51 D5 0.11712 -0.07485 0.000001000.00000 52 D6 0.29557 0.17010 0.000001000.00000 53 D7 0.12912 -0.06950 0.000001000.00000 54 D8 0.00758 -0.07607 0.000001000.00000 55 D9 0.18603 0.16888 0.000001000.00000 56 D10 0.01958 -0.07073 0.000001000.00000 57 D11 -0.00668 0.07828 0.000001000.00000 58 D12 0.00871 0.07591 0.000001000.00000 59 D13 0.01933 0.07655 0.000001000.00000 60 D14 -0.14191 0.05946 0.000001000.00000 61 D15 -0.12652 0.05709 0.000001000.00000 62 D16 -0.11590 0.05773 0.000001000.00000 63 D17 0.09133 0.04801 0.000001000.00000 64 D18 0.10671 0.04565 0.000001000.00000 65 D19 0.11733 0.04629 0.000001000.00000 66 D20 0.05582 0.05828 0.000001000.00000 67 D21 -0.04238 0.08514 0.000001000.00000 68 D22 0.07661 -0.04779 0.000001000.00000 69 D23 -0.02159 -0.02093 0.000001000.00000 70 D24 -0.04725 0.16384 0.000001000.00000 71 D25 -0.14545 0.19070 0.000001000.00000 72 D26 -0.28879 0.00606 0.000001000.00000 73 D27 -0.12771 0.15311 0.000001000.00000 74 D28 -0.18048 -0.02371 0.000001000.00000 75 D29 -0.01939 0.12334 0.000001000.00000 76 D30 -0.05390 -0.10590 0.000001000.00000 77 D31 0.04480 -0.09928 0.000001000.00000 78 D32 0.00786 0.11881 0.000001000.00000 79 D33 0.13719 0.07368 0.000001000.00000 80 D34 -0.08925 0.05355 0.000001000.00000 81 D35 -0.00678 0.11571 0.000001000.00000 82 D36 0.12255 0.07057 0.000001000.00000 83 D37 -0.10389 0.05045 0.000001000.00000 84 D38 -0.01644 0.10793 0.000001000.00000 85 D39 0.11289 0.06279 0.000001000.00000 86 D40 -0.11355 0.04267 0.000001000.00000 87 D41 -0.12119 -0.05056 0.000001000.00000 88 D42 -0.01287 -0.08033 0.000001000.00000 RFO step: Lambda0=6.751999144D-05 Lambda=-6.08435021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01624140 RMS(Int)= 0.00018838 Iteration 2 RMS(Cart)= 0.00018222 RMS(Int)= 0.00006863 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59646 0.00569 0.00000 0.01851 0.01849 2.61495 R2 2.02998 0.00004 0.00000 0.00000 0.00000 2.02998 R3 2.02830 0.00014 0.00000 0.00066 0.00066 2.02896 R4 2.61212 -0.00066 0.00000 -0.00798 -0.00802 2.60410 R5 2.03346 0.00029 0.00000 0.00077 0.00077 2.03422 R6 4.11198 -0.00249 0.00000 0.00541 0.00541 4.11739 R7 2.03044 -0.00031 0.00000 -0.00151 -0.00151 2.02892 R8 2.02995 -0.00011 0.00000 -0.00021 -0.00021 2.02975 R9 2.60813 -0.00060 0.00000 -0.00413 -0.00409 2.60404 R10 2.02884 0.00051 0.00000 0.00178 0.00178 2.03062 R11 2.02708 0.00047 0.00000 0.00093 0.00093 2.02801 R12 2.60205 0.00416 0.00000 0.01466 0.01468 2.61673 R13 2.03407 0.00028 0.00000 0.00050 0.00050 2.03457 R14 2.02793 0.00032 0.00000 0.00092 0.00092 2.02885 R15 2.02777 0.00043 0.00000 0.00105 0.00105 2.02883 R16 4.08102 -0.00039 0.00000 -0.06922 -0.06922 4.01180 A1 2.06871 0.00008 0.00000 0.00074 0.00053 2.06924 A2 2.10239 0.00001 0.00000 -0.00788 -0.00800 2.09439 A3 2.00645 -0.00021 0.00000 -0.00809 -0.00829 1.99816 A4 2.12452 -0.00014 0.00000 -0.00280 -0.00284 2.12168 A5 2.04802 0.00057 0.00000 0.00331 0.00331 2.05133 A6 2.04875 -0.00024 0.00000 -0.00253 -0.00252 2.04623 A7 1.79985 0.00018 0.00000 -0.00553 -0.00559 1.79426 A8 2.08730 -0.00036 0.00000 -0.00072 -0.00082 2.08648 A9 2.08534 0.00000 0.00000 0.00589 0.00589 2.09124 A10 1.59126 -0.00045 0.00000 -0.01416 -0.01418 1.57708 A11 1.76436 0.00003 0.00000 0.00783 0.00786 1.77223 A12 1.99579 0.00048 0.00000 0.00042 0.00044 1.99623 A13 1.78467 0.00065 0.00000 0.00351 0.00356 1.78823 A14 1.58352 0.00091 0.00000 0.00727 0.00721 1.59073 A15 1.76698 -0.00120 0.00000 -0.01113 -0.01114 1.75584 A16 2.06949 0.00017 0.00000 0.00307 0.00304 2.07253 A17 2.10027 -0.00021 0.00000 -0.00151 -0.00153 2.09874 A18 2.00826 -0.00011 0.00000 -0.00115 -0.00112 2.00714 A19 2.13544 -0.00083 0.00000 -0.00771 -0.00769 2.12775 A20 2.04363 0.00010 0.00000 0.00249 0.00249 2.04612 A21 2.04379 0.00082 0.00000 0.00456 0.00454 2.04833 A22 2.07850 0.00007 0.00000 -0.00933 -0.00965 2.06885 A23 2.08040 0.00059 0.00000 0.00287 0.00265 2.08305 A24 2.01501 -0.00085 0.00000 -0.01197 -0.01216 2.00285 A25 1.79730 -0.00067 0.00000 0.00735 0.00728 1.80458 A26 1.59729 0.00017 0.00000 0.01787 0.01785 1.61513 A27 1.74155 0.00079 0.00000 0.00691 0.00697 1.74852 A28 1.80098 -0.00030 0.00000 0.01607 0.01605 1.81703 A29 1.54776 0.00190 0.00000 0.01543 0.01554 1.56330 A30 1.79498 -0.00123 0.00000 0.00435 0.00426 1.79925 D1 -0.55162 0.00000 0.00000 -0.03026 -0.03024 -0.58185 D2 2.97050 -0.00048 0.00000 -0.02380 -0.02375 2.94675 D3 3.09143 0.00034 0.00000 0.00562 0.00554 3.09697 D4 0.33036 -0.00014 0.00000 0.01208 0.01203 0.34238 D5 -1.11259 -0.00021 0.00000 -0.00279 -0.00276 -1.11535 D6 0.61543 -0.00075 0.00000 -0.02334 -0.02333 0.59209 D7 -3.05026 -0.00036 0.00000 -0.01140 -0.01138 -3.06164 D8 1.64833 0.00045 0.00000 -0.00804 -0.00802 1.64031 D9 -2.90684 -0.00010 0.00000 -0.02859 -0.02859 -2.93543 D10 -0.28934 0.00029 0.00000 -0.01665 -0.01664 -0.30598 D11 -0.05943 -0.00034 0.00000 0.01594 0.01596 -0.04347 D12 2.02602 0.00016 0.00000 0.02146 0.02150 2.04752 D13 -2.23689 0.00012 0.00000 0.02070 0.02071 -2.21618 D14 -2.16769 0.00013 0.00000 0.02160 0.02156 -2.14613 D15 -0.08224 0.00063 0.00000 0.02712 0.02710 -0.05514 D16 1.93803 0.00059 0.00000 0.02636 0.02631 1.96434 D17 2.10654 -0.00026 0.00000 0.02348 0.02348 2.13003 D18 -2.09119 0.00024 0.00000 0.02900 0.02902 -2.06217 D19 -0.07092 0.00020 0.00000 0.02824 0.02823 -0.04269 D20 1.16988 0.00095 0.00000 -0.02413 -0.02415 1.14574 D21 -1.59462 0.00050 0.00000 -0.02322 -0.02326 -1.61787 D22 -0.53442 -0.00055 0.00000 -0.03560 -0.03562 -0.57004 D23 2.98426 -0.00099 0.00000 -0.03469 -0.03473 2.94954 D24 3.10705 -0.00018 0.00000 -0.03619 -0.03618 3.07087 D25 0.34255 -0.00063 0.00000 -0.03529 -0.03529 0.30726 D26 0.56050 0.00171 0.00000 0.02906 0.02895 0.58945 D27 -3.08795 0.00107 0.00000 -0.01403 -0.01403 -3.10198 D28 -2.95822 0.00201 0.00000 0.02774 0.02763 -2.93059 D29 -0.32349 0.00137 0.00000 -0.01535 -0.01534 -0.33883 D30 1.17603 -0.00017 0.00000 -0.00459 -0.00459 1.17144 D31 -1.58504 -0.00065 0.00000 0.00187 0.00189 -1.58314 D32 -0.07062 0.00061 0.00000 0.01373 0.01372 -0.05691 D33 -2.15819 0.00008 0.00000 0.01769 0.01759 -2.14060 D34 2.10344 0.00060 0.00000 0.02591 0.02587 2.12932 D35 2.01960 0.00063 0.00000 0.02070 0.02075 2.04035 D36 -0.06797 0.00010 0.00000 0.02467 0.02462 -0.04334 D37 -2.08952 0.00062 0.00000 0.03288 0.03290 -2.05661 D38 -2.24502 0.00053 0.00000 0.01686 0.01691 -2.22811 D39 1.95060 0.00000 0.00000 0.02083 0.02079 1.97138 D40 -0.07095 0.00053 0.00000 0.02904 0.02907 -0.04189 D41 -1.11378 -0.00038 0.00000 0.00419 0.00421 -1.10957 D42 1.65069 -0.00008 0.00000 0.00287 0.00289 1.65358 Item Value Threshold Converged? Maximum Force 0.005692 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.052108 0.001800 NO RMS Displacement 0.016230 0.001200 NO Predicted change in Energy=-2.772017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230564 2.713292 0.062166 2 6 0 -0.463041 1.516202 0.088742 3 6 0 0.191240 0.303410 0.093622 4 6 0 1.211857 0.297644 -1.831373 5 6 0 0.793053 1.484050 -2.393445 6 6 0 1.140891 2.711761 -1.855705 7 1 0 2.102966 2.813779 -1.390225 8 1 0 0.761642 3.609773 -2.305573 9 1 0 -0.078024 1.449488 -3.025273 10 1 0 2.170603 0.265203 -1.347195 11 1 0 0.873791 -0.639095 -2.231302 12 1 0 1.133083 0.211968 0.600887 13 1 0 -0.373767 -0.608496 0.040023 14 1 0 -1.483070 1.524385 -0.255136 15 1 0 1.178358 2.768911 0.564702 16 1 0 -0.304676 3.642971 0.017485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383770 0.000000 3 C 2.410407 1.378032 0.000000 4 C 3.222387 2.824360 2.178830 0.000000 5 C 2.803116 2.782097 2.818084 1.377998 0.000000 6 C 2.122953 2.789773 3.240658 2.415282 1.384713 7 H 2.371799 3.233488 3.486897 2.705479 2.119080 8 H 2.586873 3.408172 4.124746 3.376056 2.127771 9 H 3.350329 3.138436 3.333693 2.101412 1.076650 10 H 3.426834 3.250076 2.448529 1.074559 2.116098 11 H 4.112448 3.437299 2.599897 1.073179 2.130857 12 H 2.713186 2.123895 1.073660 2.435043 3.271061 13 H 3.376386 2.127131 1.074095 2.614845 3.414965 14 H 2.109673 1.076465 2.101363 3.354407 3.123256 15 H 1.074221 2.118965 2.697223 3.442304 3.248071 16 H 1.073677 2.133847 3.377039 4.112099 3.417388 6 7 8 9 10 6 C 0.000000 7 H 1.073624 0.000000 8 H 1.073610 1.808485 0.000000 9 H 2.108785 3.048178 2.426899 0.000000 10 H 2.702690 2.549836 3.753640 3.045456 0.000000 11 H 3.382402 3.760401 4.250996 2.428687 1.811387 12 H 3.504835 3.416814 4.486709 4.018367 2.207783 13 H 4.112430 4.460020 4.958303 3.703890 3.026804 14 H 3.294974 3.976257 3.686716 3.106996 4.015901 15 H 2.421371 2.163019 3.019798 4.025828 3.302795 16 H 2.542766 2.909631 2.556313 3.757808 4.404393 11 12 13 14 15 11 H 0.000000 12 H 2.968642 0.000000 13 H 2.591574 1.805084 0.000000 14 H 3.760408 3.049503 2.422158 0.000000 15 H 4.418699 2.557600 3.753833 3.050276 0.000000 16 H 4.978144 3.765539 4.252088 2.439537 1.806327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042648 1.216499 0.201373 2 6 0 -1.388425 0.029177 -0.419533 3 6 0 -1.110467 -1.192493 0.154254 4 6 0 1.067663 -1.218735 0.202845 5 6 0 1.393059 -0.028548 -0.410713 6 6 0 1.079692 1.196036 0.154640 7 1 0 1.096067 1.286334 1.224335 8 1 0 1.319903 2.097687 -0.376360 9 1 0 1.566785 -0.053205 -1.472969 10 1 0 1.064603 -1.262774 1.276496 11 1 0 1.264908 -2.152052 -0.288811 12 1 0 -1.142282 -1.295217 1.222516 13 1 0 -1.324303 -2.096700 -0.384601 14 1 0 -1.538463 0.050272 -1.485282 15 1 0 -1.066221 1.260724 1.274424 16 1 0 -1.234241 2.153313 -0.286945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342747 3.7400911 2.3739394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6577414475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602737070 A.U. after 14 cycles Convg = 0.4013D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002123693 0.003812097 -0.005959379 2 6 0.000750941 -0.006085683 -0.001204871 3 6 -0.002947636 0.001393939 0.004257484 4 6 0.001343705 0.004153255 -0.003914227 5 6 -0.001652496 -0.006501829 0.000439653 6 6 0.000836369 0.000898359 0.007201755 7 1 0.001896969 0.000610519 -0.002867607 8 1 -0.000826575 0.000509645 0.001156330 9 1 0.000782258 0.000263488 -0.001001824 10 1 -0.000737658 -0.000527408 0.000711017 11 1 -0.000620291 -0.000033156 0.000028937 12 1 0.000560121 0.000973299 -0.000335614 13 1 -0.000059269 0.000229551 -0.001266095 14 1 -0.000291436 0.000521279 0.001225599 15 1 -0.000287814 -0.000001021 0.000842437 16 1 -0.000870879 -0.000216334 0.000686406 ------------------------------------------------------------------- Cartesian Forces: Max 0.007201755 RMS 0.002415858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003914902 RMS 0.001012331 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04355 0.00555 0.01352 0.01621 0.02139 Eigenvalues --- 0.02906 0.03875 0.04523 0.04926 0.05510 Eigenvalues --- 0.06157 0.06231 0.06506 0.06943 0.07260 Eigenvalues --- 0.08036 0.08270 0.08291 0.08665 0.09590 Eigenvalues --- 0.10010 0.11602 0.14048 0.14910 0.14989 Eigenvalues --- 0.15255 0.19230 0.22136 0.37221 0.37226 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37236 Eigenvalues --- 0.37238 0.37244 0.37269 0.40881 0.43308 Eigenvalues --- 0.43843 0.456971000.000001000.000001000.00000 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: R16 R6 D25 D24 D9 1 0.62835 -0.42575 0.19810 0.19141 0.18447 D6 A10 A28 D27 D1 1 0.16299 0.15526 -0.13758 0.13710 0.13280 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04331 -0.08273 -0.00480 -0.04355 2 R2 0.00203 0.00010 0.00152 0.00555 3 R3 0.00244 -0.00305 0.00063 0.01352 4 R4 -0.03164 0.10069 0.00091 0.01621 5 R5 0.00000 0.00233 0.00035 0.02139 6 R6 0.33572 -0.42575 -0.00041 0.02906 7 R7 -0.00222 -0.00067 0.00007 0.03875 8 R8 -0.00212 0.00185 -0.00007 0.04523 9 R9 -0.04317 0.09293 -0.00010 0.04926 10 R10 -0.00197 0.00431 0.00094 0.05510 11 R11 -0.00237 0.00415 0.00025 0.06157 12 R12 0.03204 -0.08972 -0.00034 0.06231 13 R13 0.00000 0.00213 0.00043 0.06506 14 R14 0.00228 -0.00208 0.00241 0.06943 15 R15 0.00219 -0.00056 -0.00061 0.07260 16 R16 -0.33314 0.62835 -0.00018 0.08036 17 A1 -0.02625 0.04587 -0.00005 0.08270 18 A2 -0.02802 0.03981 -0.00085 0.08291 19 A3 -0.00549 0.01840 -0.00205 0.08665 20 A4 -0.03407 0.01142 0.00203 0.09590 21 A5 -0.02727 0.01577 0.00145 0.10010 22 A6 0.02549 -0.02085 0.00090 0.11602 23 A7 -0.00259 0.08398 0.00049 0.14048 24 A8 0.09659 -0.03065 -0.00019 0.14910 25 A9 0.10936 -0.04569 -0.00104 0.14989 26 A10 0.12583 0.15526 -0.00001 0.15255 27 A11 -0.04808 -0.02801 -0.00018 0.19230 28 A12 -0.25011 -0.02546 -0.00014 0.22136 29 A13 -0.12274 0.06556 0.00031 0.37221 30 A14 0.03789 0.05571 0.00036 0.37226 31 A15 -0.02385 0.04846 0.00006 0.37230 32 A16 0.02321 -0.03515 -0.00012 0.37230 33 A17 0.02730 -0.03604 0.00004 0.37231 34 A18 0.00474 -0.01025 0.00004 0.37231 35 A19 0.03147 0.02587 0.00021 0.37236 36 A20 0.02642 -0.02252 -0.00039 0.37238 37 A21 -0.02329 -0.00507 -0.00034 0.37244 38 A22 -0.09515 0.04552 0.00024 0.37269 39 A23 -0.10617 0.03604 0.00005 0.40881 40 A24 0.24468 0.02454 -0.00032 0.43308 41 A25 0.12132 -0.09421 0.00645 0.43843 42 A26 -0.03557 -0.12305 -0.00024 0.45697 43 A27 0.02400 0.01359 0.000001000.00000 44 A28 0.00334 -0.13758 0.000001000.00000 45 A29 -0.11702 0.01047 0.000001000.00000 46 A30 0.04776 -0.06461 0.000001000.00000 47 D1 -0.07442 0.13280 0.000001000.00000 48 D2 0.02378 0.11898 0.000001000.00000 49 D3 0.04896 -0.08481 0.000001000.00000 50 D4 0.14717 -0.09863 0.000001000.00000 51 D5 0.11727 -0.06300 0.000001000.00000 52 D6 0.29510 0.16299 0.000001000.00000 53 D7 0.12752 -0.06590 0.000001000.00000 54 D8 0.00825 -0.04151 0.000001000.00000 55 D9 0.18609 0.18447 0.000001000.00000 56 D10 0.01850 -0.04442 0.000001000.00000 57 D11 -0.00847 0.01278 0.000001000.00000 58 D12 0.00727 0.00102 0.000001000.00000 59 D13 0.01769 0.00808 0.000001000.00000 60 D14 -0.14173 -0.00885 0.000001000.00000 61 D15 -0.12599 -0.02060 0.000001000.00000 62 D16 -0.11557 -0.01355 0.000001000.00000 63 D17 0.09101 -0.01530 0.000001000.00000 64 D18 0.10676 -0.02706 0.000001000.00000 65 D19 0.11717 -0.02001 0.000001000.00000 66 D20 0.05643 0.10134 0.000001000.00000 67 D21 -0.04137 0.10803 0.000001000.00000 68 D22 0.07668 0.00780 0.000001000.00000 69 D23 -0.02113 0.01448 0.000001000.00000 70 D24 -0.04724 0.19141 0.000001000.00000 71 D25 -0.14504 0.19810 0.000001000.00000 72 D26 -0.28800 -0.07854 0.000001000.00000 73 D27 -0.12742 0.13710 0.000001000.00000 74 D28 -0.17988 -0.08880 0.000001000.00000 75 D29 -0.01929 0.12684 0.000001000.00000 76 D30 -0.05323 -0.05406 0.000001000.00000 77 D31 0.04498 -0.06789 0.000001000.00000 78 D32 0.00760 0.03654 0.000001000.00000 79 D33 0.13934 0.00453 0.000001000.00000 80 D34 -0.08828 -0.01687 0.000001000.00000 81 D35 -0.00753 0.02955 0.000001000.00000 82 D36 0.12420 -0.00246 0.000001000.00000 83 D37 -0.10342 -0.02385 0.000001000.00000 84 D38 -0.01775 0.02317 0.000001000.00000 85 D39 0.11398 -0.00884 0.000001000.00000 86 D40 -0.11364 -0.03023 0.000001000.00000 87 D41 -0.12069 -0.02576 0.000001000.00000 88 D42 -0.01256 -0.03602 0.000001000.00000 RFO step: Lambda0=5.236973335D-04 Lambda=-7.97646268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03444183 RMS(Int)= 0.00057541 Iteration 2 RMS(Cart)= 0.00071355 RMS(Int)= 0.00025259 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61495 0.00300 0.00000 0.00113 0.00107 2.61602 R2 2.02998 0.00014 0.00000 0.00046 0.00046 2.03044 R3 2.02896 0.00022 0.00000 0.00100 0.00100 2.02995 R4 2.60410 -0.00302 0.00000 0.00464 0.00461 2.60871 R5 2.03422 -0.00011 0.00000 -0.00001 -0.00001 2.03421 R6 4.11739 0.00205 0.00000 -0.08885 -0.08880 4.02859 R7 2.02892 0.00025 0.00000 0.00072 0.00072 2.02964 R8 2.02975 -0.00010 0.00000 -0.00005 -0.00005 2.02970 R9 2.60404 -0.00391 0.00000 0.00355 0.00360 2.60764 R10 2.03062 -0.00032 0.00000 -0.00011 -0.00011 2.03052 R11 2.02801 0.00021 0.00000 0.00162 0.00162 2.02963 R12 2.61673 0.00365 0.00000 -0.00155 -0.00151 2.61522 R13 2.03457 -0.00005 0.00000 0.00004 0.00004 2.03461 R14 2.02885 0.00051 0.00000 0.00307 0.00307 2.03193 R15 2.02883 0.00023 0.00000 0.00123 0.00123 2.03006 R16 4.01180 -0.00319 0.00000 0.04316 0.04311 4.05491 A1 2.06924 -0.00045 0.00000 0.00440 0.00447 2.07371 A2 2.09439 -0.00034 0.00000 -0.00896 -0.00904 2.08535 A3 1.99816 0.00017 0.00000 0.00000 0.00009 1.99825 A4 2.12168 0.00008 0.00000 0.00212 0.00201 2.12369 A5 2.05133 -0.00047 0.00000 -0.00235 -0.00231 2.04902 A6 2.04623 0.00051 0.00000 0.00029 0.00030 2.04653 A7 1.79426 -0.00036 0.00000 0.01218 0.01167 1.80593 A8 2.08648 -0.00010 0.00000 -0.01067 -0.01103 2.07545 A9 2.09124 0.00006 0.00000 -0.00442 -0.00446 2.08678 A10 1.57708 -0.00024 0.00000 0.03247 0.03268 1.60976 A11 1.77223 -0.00035 0.00000 -0.01418 -0.01385 1.75838 A12 1.99623 0.00053 0.00000 0.00052 0.00047 1.99670 A13 1.78823 -0.00018 0.00000 0.01775 0.01734 1.80558 A14 1.59073 -0.00043 0.00000 0.00349 0.00359 1.59431 A15 1.75584 -0.00021 0.00000 0.00982 0.01009 1.76594 A16 2.07253 0.00048 0.00000 0.00233 0.00211 2.07464 A17 2.09874 -0.00008 0.00000 -0.01300 -0.01307 2.08567 A18 2.00714 0.00000 0.00000 -0.00419 -0.00435 2.00278 A19 2.12775 -0.00038 0.00000 -0.00465 -0.00512 2.12262 A20 2.04612 0.00022 0.00000 0.00133 0.00148 2.04760 A21 2.04833 0.00023 0.00000 -0.00071 -0.00051 2.04782 A22 2.06885 -0.00020 0.00000 0.00212 0.00225 2.07110 A23 2.08305 0.00012 0.00000 0.00314 0.00236 2.08542 A24 2.00285 -0.00045 0.00000 -0.00503 -0.00440 1.99845 A25 1.80458 0.00030 0.00000 0.00170 0.00106 1.80564 A26 1.61513 0.00018 0.00000 -0.01924 -0.01909 1.59604 A27 1.74852 0.00074 0.00000 0.02613 0.02654 1.77506 A28 1.81703 0.00001 0.00000 -0.02211 -0.02288 1.79415 A29 1.56330 0.00238 0.00000 0.06280 0.06307 1.62637 A30 1.79925 -0.00132 0.00000 -0.03690 -0.03684 1.76240 D1 -0.58185 -0.00047 0.00000 -0.02722 -0.02725 -0.60911 D2 2.94675 -0.00092 0.00000 -0.02741 -0.02727 2.91947 D3 3.09697 0.00075 0.00000 -0.01800 -0.01829 3.07868 D4 0.34238 0.00030 0.00000 -0.01819 -0.01831 0.32408 D5 -1.11535 0.00006 0.00000 -0.01415 -0.01390 -1.12926 D6 0.59209 -0.00048 0.00000 0.02856 0.02849 0.62058 D7 -3.06164 0.00072 0.00000 -0.00302 -0.00277 -3.06441 D8 1.64031 0.00030 0.00000 -0.01452 -0.01443 1.62587 D9 -2.93543 -0.00024 0.00000 0.02819 0.02796 -2.90747 D10 -0.30598 0.00096 0.00000 -0.00338 -0.00330 -0.30928 D11 -0.04347 -0.00002 0.00000 0.04415 0.04445 0.00098 D12 2.04752 0.00033 0.00000 0.05014 0.05037 2.09789 D13 -2.21618 0.00021 0.00000 0.04771 0.04789 -2.16830 D14 -2.14613 0.00020 0.00000 0.04479 0.04473 -2.10141 D15 -0.05514 0.00056 0.00000 0.05079 0.05065 -0.00450 D16 1.96434 0.00044 0.00000 0.04836 0.04816 2.01250 D17 2.13003 -0.00025 0.00000 0.03830 0.03841 2.16844 D18 -2.06217 0.00011 0.00000 0.04429 0.04433 -2.01784 D19 -0.04269 -0.00001 0.00000 0.04186 0.04185 -0.00084 D20 1.14574 0.00030 0.00000 -0.00441 -0.00443 1.14131 D21 -1.61787 0.00004 0.00000 0.00766 0.00774 -1.61013 D22 -0.57004 0.00077 0.00000 -0.01965 -0.01961 -0.58965 D23 2.94954 0.00051 0.00000 -0.00758 -0.00744 2.94210 D24 3.07087 -0.00012 0.00000 0.01442 0.01422 3.08509 D25 0.30726 -0.00039 0.00000 0.02649 0.02639 0.33365 D26 0.58945 0.00186 0.00000 0.03059 0.03060 0.62005 D27 -3.10198 0.00069 0.00000 0.02949 0.02965 -3.07232 D28 -2.93059 0.00212 0.00000 0.01893 0.01884 -2.91174 D29 -0.33883 0.00095 0.00000 0.01782 0.01790 -0.32093 D30 1.17144 -0.00023 0.00000 -0.04756 -0.04781 1.12364 D31 -1.58314 -0.00068 0.00000 -0.04776 -0.04783 -1.63097 D32 -0.05691 0.00072 0.00000 0.06601 0.06557 0.00867 D33 -2.14060 0.00025 0.00000 0.04890 0.04873 -2.09187 D34 2.12932 0.00024 0.00000 0.04191 0.04238 2.17169 D35 2.04035 0.00036 0.00000 0.06514 0.06477 2.10512 D36 -0.04334 -0.00011 0.00000 0.04803 0.04793 0.00458 D37 -2.05661 -0.00012 0.00000 0.04104 0.04157 -2.01504 D38 -2.22811 0.00067 0.00000 0.06442 0.06392 -2.16419 D39 1.97138 0.00020 0.00000 0.04731 0.04707 2.01846 D40 -0.04189 0.00019 0.00000 0.04032 0.04072 -0.00117 D41 -1.10957 -0.00090 0.00000 -0.03157 -0.03141 -1.14099 D42 1.65358 -0.00064 0.00000 -0.04324 -0.04317 1.61041 Item Value Threshold Converged? Maximum Force 0.003915 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.114961 0.001800 NO RMS Displacement 0.034454 0.001200 NO Predicted change in Energy=-1.559051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201048 2.720679 0.056113 2 6 0 -0.462899 1.506336 0.086636 3 6 0 0.219775 0.306494 0.080715 4 6 0 1.184539 0.293378 -1.820283 5 6 0 0.793905 1.489468 -2.386769 6 6 0 1.181264 2.705960 -1.852621 7 1 0 2.160893 2.789665 -1.417322 8 1 0 0.805543 3.615909 -2.282572 9 1 0 -0.088054 1.479054 -3.004232 10 1 0 2.152055 0.230215 -1.357165 11 1 0 0.821733 -0.630071 -2.231585 12 1 0 1.155774 0.238986 0.603122 13 1 0 -0.329296 -0.615391 0.033039 14 1 0 -1.486435 1.492849 -0.246467 15 1 0 1.141136 2.809928 0.568694 16 1 0 -0.365511 3.631787 0.003094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384336 0.000000 3 C 2.414383 1.380471 0.000000 4 C 3.221786 2.796723 2.131838 0.000000 5 C 2.799112 2.774450 2.795984 1.379904 0.000000 6 C 2.145764 2.811242 3.227953 2.412801 1.383912 7 H 2.452909 3.285286 3.489727 2.710553 2.121084 8 H 2.576101 3.416487 4.108585 3.375880 2.129024 9 H 3.315256 3.113634 3.314596 2.104057 1.076671 10 H 3.464996 3.248235 2.409777 1.074503 2.119051 11 H 4.104429 3.404212 2.566366 1.074036 2.125395 12 H 2.714687 2.119678 1.074039 2.424186 3.260997 13 H 3.378042 2.126606 1.074069 2.559758 3.398159 14 H 2.108724 1.076460 2.103720 3.324113 3.127436 15 H 1.074464 2.122418 2.711865 3.470176 3.255602 16 H 1.074205 2.129320 3.377300 4.107594 3.412509 6 7 8 9 10 6 C 0.000000 7 H 1.075251 0.000000 8 H 1.074259 1.807847 0.000000 9 H 2.107766 3.048565 2.425997 0.000000 10 H 2.705036 2.560172 3.759308 3.048035 0.000000 11 H 3.376681 3.761777 4.246317 2.423449 1.809546 12 H 3.480988 3.405646 4.455727 4.012216 2.198950 13 H 4.107174 4.460830 4.955181 3.697284 2.967293 14 H 3.341854 4.044210 3.729111 3.092075 4.008305 15 H 2.423878 2.232617 2.981937 4.005988 3.374287 16 H 2.587150 3.018189 2.568246 3.708806 4.445125 11 12 13 14 15 11 H 0.000000 12 H 2.983689 0.000000 13 H 2.540395 1.805654 0.000000 14 H 3.711485 3.045528 2.421110 0.000000 15 H 4.447153 2.571214 3.765888 3.050133 0.000000 16 H 4.956487 3.766356 4.247438 2.427716 1.807026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045562 1.228668 0.176490 2 6 0 -1.390228 0.023731 -0.411488 3 6 0 -1.089523 -1.185306 0.183075 4 6 0 1.041929 -1.225367 0.176751 5 6 0 1.383727 -0.028216 -0.418343 6 6 0 1.099789 1.186737 0.180390 7 1 0 1.159011 1.260257 1.251489 8 1 0 1.323179 2.098570 -0.341807 9 1 0 1.532072 -0.031107 -1.484742 10 1 0 1.069010 -1.298331 1.248431 11 1 0 1.231370 -2.146754 -0.341624 12 1 0 -1.129629 -1.261755 1.253639 13 1 0 -1.308587 -2.099952 -0.335634 14 1 0 -1.559534 0.021762 -1.474549 15 1 0 -1.073074 1.308830 1.247606 16 1 0 -1.244609 2.146995 -0.344059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5299726 3.7637422 2.3823208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8201576993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602644292 A.U. after 12 cycles Convg = 0.4412D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441984 -0.001912413 0.001113688 2 6 0.000767344 0.003233596 -0.001135088 3 6 -0.000333834 -0.001676501 0.000730373 4 6 0.001064329 -0.001376003 0.000305221 5 6 -0.000238929 0.003210643 0.001015480 6 6 -0.000953818 -0.001614904 -0.001883285 7 1 -0.001271690 -0.000115212 0.001721577 8 1 -0.000232198 -0.000106176 0.000300767 9 1 0.000691840 0.000074658 -0.000690019 10 1 0.000210551 -0.000088269 -0.000695437 11 1 -0.000149484 -0.000149340 0.000577271 12 1 0.000789377 0.000353093 -0.000698328 13 1 -0.000262331 0.000082618 0.000153874 14 1 -0.000148220 0.000348045 0.000419123 15 1 0.000282786 -0.000210755 -0.000293770 16 1 0.000226261 -0.000053077 -0.000941446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233596 RMS 0.001039739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002473085 RMS 0.000599743 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04324 0.00286 0.01363 0.01824 0.02153 Eigenvalues --- 0.02894 0.03852 0.04560 0.04949 0.05647 Eigenvalues --- 0.06140 0.06229 0.06507 0.07139 0.07265 Eigenvalues --- 0.08034 0.08247 0.08296 0.08694 0.09704 Eigenvalues --- 0.09904 0.11703 0.14022 0.14864 0.14984 Eigenvalues --- 0.15268 0.19256 0.22142 0.37221 0.37228 Eigenvalues --- 0.37230 0.37231 0.37231 0.37232 0.37237 Eigenvalues --- 0.37238 0.37246 0.37269 0.40854 0.43308 Eigenvalues --- 0.44171 0.457081000.000001000.000001000.00000 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: R16 R6 D25 D24 D9 1 0.63210 -0.41645 0.19491 0.19080 0.18279 D6 A10 D1 D27 A28 1 0.15849 0.15007 0.14162 0.13826 -0.13738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04434 -0.08567 -0.00065 -0.04324 2 R2 0.00199 0.00007 0.00013 0.00286 3 R3 0.00240 -0.00331 -0.00014 0.01363 4 R4 -0.03152 0.10222 0.00092 0.01824 5 R5 0.00000 0.00232 0.00041 0.02153 6 R6 0.33222 -0.41645 -0.00021 0.02894 7 R7 -0.00225 -0.00045 0.00010 0.03852 8 R8 -0.00216 0.00187 -0.00002 0.04560 9 R9 -0.04428 0.09378 -0.00023 0.04949 10 R10 -0.00200 0.00417 0.00066 0.05647 11 R11 -0.00241 0.00392 -0.00018 0.06140 12 R12 0.03140 -0.09183 0.00044 0.06229 13 R13 0.00000 0.00195 0.00057 0.06507 14 R14 0.00224 -0.00282 -0.00174 0.07139 15 R15 0.00215 -0.00085 -0.00070 0.07265 16 R16 -0.33251 0.63210 0.00026 0.08034 17 A1 -0.02557 0.04585 -0.00067 0.08247 18 A2 -0.02963 0.04292 -0.00106 0.08296 19 A3 -0.00541 0.02092 0.00016 0.08694 20 A4 -0.03352 0.01196 -0.00097 0.09704 21 A5 -0.02696 0.01539 0.00055 0.09904 22 A6 0.02489 -0.02002 -0.00097 0.11703 23 A7 -0.00420 0.08406 -0.00092 0.14022 24 A8 0.09412 -0.03235 -0.00043 0.14864 25 A9 0.10907 -0.04797 -0.00009 0.14984 26 A10 0.12218 0.15007 0.00055 0.15268 27 A11 -0.05075 -0.02583 -0.00062 0.19256 28 A12 -0.24612 -0.02650 -0.00055 0.22142 29 A13 -0.12041 0.06157 0.00003 0.37221 30 A14 0.03542 0.05708 -0.00023 0.37228 31 A15 -0.02427 0.04757 -0.00001 0.37230 32 A16 0.02525 -0.03802 0.00003 0.37231 33 A17 0.02849 -0.03509 -0.00002 0.37231 34 A18 0.00533 -0.01197 -0.00025 0.37232 35 A19 0.03519 0.02653 -0.00026 0.37237 36 A20 0.02670 -0.02233 -0.00017 0.37238 37 A21 -0.02573 -0.00508 -0.00044 0.37246 38 A22 -0.09465 0.04943 0.00004 0.37269 39 A23 -0.11021 0.03235 -0.00014 0.40854 40 A24 0.24673 0.02817 -0.00011 0.43308 41 A25 0.12101 -0.09557 0.00431 0.44171 42 A26 -0.03560 -0.12375 -0.00085 0.45708 43 A27 0.02396 0.00857 0.000001000.00000 44 A28 0.00225 -0.13738 0.000001000.00000 45 A29 -0.12162 0.00015 0.000001000.00000 46 A30 0.05274 -0.06424 0.000001000.00000 47 D1 -0.07484 0.14162 0.000001000.00000 48 D2 0.02274 0.12473 0.000001000.00000 49 D3 0.04749 -0.08319 0.000001000.00000 50 D4 0.14508 -0.10008 0.000001000.00000 51 D5 0.11595 -0.06025 0.000001000.00000 52 D6 0.29148 0.15849 0.000001000.00000 53 D7 0.13041 -0.06417 0.000001000.00000 54 D8 0.00760 -0.03594 0.000001000.00000 55 D9 0.18313 0.18279 0.000001000.00000 56 D10 0.02206 -0.03986 0.000001000.00000 57 D11 -0.00850 0.01013 0.000001000.00000 58 D12 0.00809 -0.00267 0.000001000.00000 59 D13 0.01879 0.00392 0.000001000.00000 60 D14 -0.14283 -0.01686 0.000001000.00000 61 D15 -0.12624 -0.02966 0.000001000.00000 62 D16 -0.11554 -0.02306 0.000001000.00000 63 D17 0.08865 -0.02052 0.000001000.00000 64 D18 0.10523 -0.03332 0.000001000.00000 65 D19 0.11593 -0.02672 0.000001000.00000 66 D20 0.05332 0.10521 0.000001000.00000 67 D21 -0.04448 0.10933 0.000001000.00000 68 D22 0.07474 0.01318 0.000001000.00000 69 D23 -0.02306 0.01729 0.000001000.00000 70 D24 -0.04768 0.19080 0.000001000.00000 71 D25 -0.14548 0.19491 0.000001000.00000 72 D26 -0.29108 -0.08684 0.000001000.00000 73 D27 -0.13253 0.13826 0.000001000.00000 74 D28 -0.18213 -0.09462 0.000001000.00000 75 D29 -0.02358 0.13048 0.000001000.00000 76 D30 -0.05347 -0.04725 0.000001000.00000 77 D31 0.04411 -0.06413 0.000001000.00000 78 D32 0.00914 0.02219 0.000001000.00000 79 D33 0.14352 -0.00235 0.000001000.00000 80 D34 -0.08945 -0.02144 0.000001000.00000 81 D35 -0.00754 0.01787 0.000001000.00000 82 D36 0.12684 -0.00667 0.000001000.00000 83 D37 -0.10613 -0.02576 0.000001000.00000 84 D38 -0.01868 0.01062 0.000001000.00000 85 D39 0.11570 -0.01392 0.000001000.00000 86 D40 -0.11727 -0.03301 0.000001000.00000 87 D41 -0.11605 -0.02117 0.000001000.00000 88 D42 -0.00709 -0.02895 0.000001000.00000 RFO step: Lambda0=9.629294053D-06 Lambda=-2.25673643D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787261 RMS(Int)= 0.00008602 Iteration 2 RMS(Cart)= 0.00006972 RMS(Int)= 0.00003791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61602 -0.00247 0.00000 -0.00706 -0.00706 2.60896 R2 2.03044 0.00009 0.00000 -0.00002 -0.00002 2.03042 R3 2.02995 -0.00012 0.00000 -0.00052 -0.00052 2.02943 R4 2.60871 0.00143 0.00000 0.00302 0.00302 2.61173 R5 2.03421 0.00001 0.00000 0.00002 0.00002 2.03423 R6 4.02859 0.00030 0.00000 0.01222 0.01222 4.04081 R7 2.02964 0.00033 0.00000 0.00048 0.00048 2.03012 R8 2.02970 0.00006 0.00000 0.00013 0.00013 2.02983 R9 2.60764 0.00168 0.00000 0.00348 0.00348 2.61112 R10 2.03052 -0.00010 0.00000 -0.00027 -0.00027 2.03024 R11 2.02963 -0.00004 0.00000 -0.00019 -0.00019 2.02944 R12 2.61522 -0.00223 0.00000 -0.00674 -0.00675 2.60847 R13 2.03461 -0.00017 0.00000 -0.00061 -0.00061 2.03400 R14 2.03193 -0.00047 0.00000 -0.00154 -0.00154 2.03039 R15 2.03006 -0.00013 0.00000 -0.00063 -0.00063 2.02943 R16 4.05491 -0.00128 0.00000 0.01880 0.01880 4.07371 A1 2.07371 0.00013 0.00000 0.00362 0.00356 2.07726 A2 2.08535 0.00006 0.00000 0.00241 0.00235 2.08770 A3 1.99825 0.00017 0.00000 0.00518 0.00506 2.00331 A4 2.12369 -0.00016 0.00000 0.00180 0.00178 2.12547 A5 2.04902 -0.00015 0.00000 0.00048 0.00042 2.04944 A6 2.04653 0.00036 0.00000 0.00343 0.00338 2.04992 A7 1.80593 0.00012 0.00000 0.00092 0.00093 1.80685 A8 2.07545 -0.00007 0.00000 -0.00024 -0.00025 2.07520 A9 2.08678 0.00000 0.00000 0.00031 0.00031 2.08709 A10 1.60976 -0.00079 0.00000 -0.00939 -0.00940 1.60036 A11 1.75838 0.00031 0.00000 0.00254 0.00254 1.76092 A12 1.99670 0.00025 0.00000 0.00287 0.00287 1.99957 A13 1.80558 -0.00038 0.00000 -0.00366 -0.00365 1.80193 A14 1.59431 0.00013 0.00000 0.00479 0.00478 1.59910 A15 1.76594 0.00019 0.00000 -0.00291 -0.00290 1.76303 A16 2.07464 -0.00005 0.00000 -0.00110 -0.00110 2.07354 A17 2.08567 0.00023 0.00000 0.00269 0.00268 2.08835 A18 2.00278 -0.00014 0.00000 -0.00063 -0.00063 2.00215 A19 2.12262 -0.00023 0.00000 0.00264 0.00261 2.12523 A20 2.04760 0.00045 0.00000 0.00260 0.00260 2.05020 A21 2.04782 -0.00019 0.00000 -0.00140 -0.00142 2.04640 A22 2.07110 0.00028 0.00000 0.00529 0.00513 2.07623 A23 2.08542 0.00004 0.00000 0.00286 0.00278 2.08820 A24 1.99845 0.00027 0.00000 0.00737 0.00715 2.00560 A25 1.80564 0.00019 0.00000 -0.00196 -0.00196 1.80368 A26 1.59604 -0.00035 0.00000 -0.01178 -0.01177 1.58428 A27 1.77506 -0.00055 0.00000 -0.00780 -0.00779 1.76727 A28 1.79415 0.00087 0.00000 -0.00155 -0.00154 1.79261 A29 1.62637 -0.00176 0.00000 -0.02246 -0.02244 1.60393 A30 1.76240 -0.00031 0.00000 -0.00583 -0.00583 1.75658 D1 -0.60911 0.00029 0.00000 0.01193 0.01194 -0.59716 D2 2.91947 0.00005 0.00000 -0.00538 -0.00535 2.91413 D3 3.07868 -0.00050 0.00000 -0.01198 -0.01201 3.06668 D4 0.32408 -0.00073 0.00000 -0.02928 -0.02930 0.29478 D5 -1.12926 0.00030 0.00000 -0.00322 -0.00322 -1.13248 D6 0.62058 -0.00060 0.00000 -0.01395 -0.01395 0.60663 D7 -3.06441 -0.00017 0.00000 -0.00716 -0.00717 -3.07158 D8 1.62587 0.00042 0.00000 0.01344 0.01345 1.63933 D9 -2.90747 -0.00048 0.00000 0.00271 0.00272 -2.90475 D10 -0.30928 -0.00005 0.00000 0.00949 0.00950 -0.29978 D11 0.00098 -0.00017 0.00000 0.00391 0.00392 0.00490 D12 2.09789 -0.00025 0.00000 0.00354 0.00355 2.10144 D13 -2.16830 -0.00034 0.00000 0.00365 0.00364 -2.16465 D14 -2.10141 0.00012 0.00000 0.00681 0.00682 -2.09459 D15 -0.00450 0.00004 0.00000 0.00645 0.00645 0.00195 D16 2.01250 -0.00005 0.00000 0.00655 0.00654 2.01905 D17 2.16844 0.00001 0.00000 0.00567 0.00569 2.17412 D18 -2.01784 -0.00007 0.00000 0.00531 0.00531 -2.01252 D19 -0.00084 -0.00016 0.00000 0.00541 0.00541 0.00457 D20 1.14131 -0.00066 0.00000 0.00100 0.00100 1.14231 D21 -1.61013 -0.00071 0.00000 -0.00972 -0.00974 -1.61987 D22 -0.58965 -0.00056 0.00000 -0.00215 -0.00215 -0.59179 D23 2.94210 -0.00061 0.00000 -0.01287 -0.01288 2.92921 D24 3.08509 -0.00059 0.00000 -0.00390 -0.00390 3.08120 D25 0.33365 -0.00064 0.00000 -0.01462 -0.01463 0.31902 D26 0.62005 -0.00116 0.00000 -0.03173 -0.03178 0.58827 D27 -3.07232 0.00007 0.00000 0.00108 0.00112 -3.07121 D28 -2.91174 -0.00098 0.00000 -0.02015 -0.02021 -2.93195 D29 -0.32093 0.00026 0.00000 0.01266 0.01268 -0.30825 D30 1.12364 0.00003 0.00000 -0.00204 -0.00204 1.12159 D31 -1.63097 -0.00021 0.00000 -0.01934 -0.01934 -1.65031 D32 0.00867 -0.00026 0.00000 0.00441 0.00442 0.01308 D33 -2.09187 -0.00021 0.00000 0.00583 0.00582 -2.08604 D34 2.17169 -0.00001 0.00000 0.00458 0.00453 2.17623 D35 2.10512 -0.00020 0.00000 0.00442 0.00443 2.10955 D36 0.00458 -0.00014 0.00000 0.00584 0.00584 0.01042 D37 -2.01504 0.00006 0.00000 0.00459 0.00454 -2.01050 D38 -2.16419 -0.00017 0.00000 0.00592 0.00596 -2.15824 D39 2.01846 -0.00012 0.00000 0.00734 0.00736 2.02582 D40 -0.00117 0.00008 0.00000 0.00609 0.00607 0.00491 D41 -1.14099 0.00031 0.00000 -0.00589 -0.00589 -1.14687 D42 1.61041 0.00049 0.00000 0.00568 0.00568 1.61609 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.038936 0.001800 NO RMS Displacement 0.007878 0.001200 NO Predicted change in Energy=-1.090960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195467 2.720814 0.059062 2 6 0 -0.463921 1.508201 0.087942 3 6 0 0.220203 0.307343 0.082536 4 6 0 1.186243 0.290732 -1.825035 5 6 0 0.795901 1.490712 -2.387980 6 6 0 1.184958 2.703578 -1.856063 7 1 0 2.152942 2.783682 -1.396718 8 1 0 0.809342 3.615238 -2.281630 9 1 0 -0.081776 1.484598 -3.011010 10 1 0 2.156028 0.224805 -1.367415 11 1 0 0.818655 -0.632118 -2.233154 12 1 0 1.161935 0.243995 0.595600 13 1 0 -0.328307 -0.615223 0.040331 14 1 0 -1.491923 1.495123 -0.231162 15 1 0 1.140165 2.812514 0.562637 16 1 0 -0.370442 3.631251 -0.005544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380600 0.000000 3 C 2.413712 1.382069 0.000000 4 C 3.230597 2.804417 2.138303 0.000000 5 C 2.803870 2.778065 2.799150 1.381747 0.000000 6 C 2.155712 2.815472 3.229685 2.413046 1.380342 7 H 2.440278 3.267880 3.472166 2.707908 2.120361 8 H 2.579860 3.416969 4.108350 3.376814 2.127229 9 H 3.321210 3.122514 3.323725 2.107065 1.076346 10 H 3.479756 3.260261 2.420040 1.074358 2.119910 11 H 4.109109 3.407852 2.569660 1.073934 2.128590 12 H 2.712299 2.121165 1.074294 2.421209 3.254233 13 H 3.376956 2.128283 1.074138 2.567919 3.405217 14 H 2.105668 1.076470 2.107274 3.341192 3.144205 15 H 1.074453 2.121240 2.711588 3.473109 3.251433 16 H 1.073929 2.127163 3.377127 4.110096 3.408558 6 7 8 9 10 6 C 0.000000 7 H 1.074434 0.000000 8 H 1.073926 1.811026 0.000000 9 H 2.103433 3.047543 2.421924 0.000000 10 H 2.706672 2.559047 3.760903 3.048975 0.000000 11 H 3.376869 3.761335 4.247643 2.428234 1.808974 12 H 3.472857 3.376602 4.446128 4.011676 2.200459 13 H 4.111049 4.446826 4.958079 3.712237 2.976461 14 H 3.356540 4.037815 3.741006 3.117079 4.026454 15 H 2.421566 2.205815 2.973829 4.003429 3.384275 16 H 2.589261 3.003533 2.563731 3.704629 4.454394 11 12 13 14 15 11 H 0.000000 12 H 2.981152 0.000000 13 H 2.546476 1.807595 0.000000 14 H 3.724500 3.048249 2.425134 0.000000 15 H 4.448067 2.568823 3.765447 3.048528 0.000000 16 H 4.955050 3.766041 4.246931 2.423152 1.809722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070245 -1.211973 0.175726 2 6 0 1.392921 -0.004200 -0.410125 3 6 0 1.072208 1.201724 0.184017 4 6 0 -1.066046 1.211458 0.173322 5 6 0 -1.385118 0.004408 -0.418665 6 6 0 -1.085432 -1.201494 0.182447 7 1 0 -1.118021 -1.270858 1.254144 8 1 0 -1.289885 -2.119107 -0.336690 9 1 0 -1.539151 -0.000748 -1.483920 10 1 0 -1.101455 1.288117 1.244357 11 1 0 -1.264444 2.128442 -0.349280 12 1 0 1.098944 1.276005 1.255406 13 1 0 1.281963 2.119776 -0.332660 14 1 0 1.577899 -0.001270 -1.470579 15 1 0 1.087674 -1.292779 1.246995 16 1 0 1.273807 -2.127119 -0.348100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5317153 3.7487179 2.3761695 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6990256821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602785769 A.U. after 14 cycles Convg = 0.3169D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406787 -0.001104941 0.001556720 2 6 0.000005278 0.002319699 -0.000186408 3 6 0.001153793 -0.001512403 -0.001595345 4 6 -0.000629401 -0.000989216 0.002460692 5 6 0.000059164 0.002493547 0.000189304 6 6 -0.000664802 -0.001307439 -0.001699443 7 1 -0.000486210 0.000116103 0.000506451 8 1 0.000159129 0.000043251 0.000198725 9 1 0.000371573 -0.000283893 -0.000587525 10 1 0.000184086 -0.000095739 -0.000425162 11 1 -0.000024624 0.000034373 0.000042306 12 1 0.000137909 0.000194644 -0.000124331 13 1 -0.000075238 0.000141476 0.000287669 14 1 0.000106743 -0.000048951 -0.000145113 15 1 -0.000114767 -0.000062760 -0.000241852 16 1 0.000224154 0.000062250 -0.000236687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493547 RMS 0.000864596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001464675 RMS 0.000367964 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05324 0.00561 0.01366 0.02096 0.02325 Eigenvalues --- 0.02975 0.03960 0.04559 0.04924 0.05683 Eigenvalues --- 0.06132 0.06227 0.06436 0.06870 0.07269 Eigenvalues --- 0.08014 0.08260 0.08320 0.08739 0.09633 Eigenvalues --- 0.09870 0.11614 0.13935 0.14956 0.15065 Eigenvalues --- 0.15233 0.19243 0.22112 0.37220 0.37222 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37238 Eigenvalues --- 0.37239 0.37244 0.37271 0.40874 0.43318 Eigenvalues --- 0.43573 0.457031000.000001000.000001000.00000 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: R16 R6 D9 D4 D24 1 0.63220 -0.40935 0.17429 -0.16651 0.16176 D29 D1 D26 A26 D25 1 0.15251 0.14613 -0.14339 -0.13486 0.13473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04478 -0.09939 0.00152 -0.05324 2 R2 0.00200 -0.00302 0.00018 0.00561 3 R3 0.00240 -0.00408 -0.00004 0.01366 4 R4 -0.03130 0.11073 0.00005 0.02096 5 R5 0.00000 0.00140 -0.00026 0.02325 6 R6 0.33312 -0.40935 0.00035 0.02975 7 R7 -0.00225 0.00020 -0.00037 0.03960 8 R8 -0.00215 0.00055 0.00017 0.04559 9 R9 -0.04431 0.10392 -0.00010 0.04924 10 R10 -0.00200 0.00353 -0.00002 0.05683 11 R11 -0.00241 0.00349 0.00002 0.06132 12 R12 0.03084 -0.10611 0.00011 0.06227 13 R13 0.00000 0.00148 -0.00036 0.06436 14 R14 0.00225 -0.00622 -0.00062 0.06870 15 R15 0.00215 -0.00261 0.00003 0.07269 16 R16 -0.33315 0.63220 0.00034 0.08014 17 A1 -0.02423 0.04933 -0.00025 0.08260 18 A2 -0.02840 0.04363 0.00015 0.08320 19 A3 -0.00505 0.02543 0.00017 0.08739 20 A4 -0.03316 0.01548 0.00091 0.09633 21 A5 -0.02554 0.01813 -0.00006 0.09870 22 A6 0.02473 -0.01412 -0.00049 0.11614 23 A7 -0.00458 0.08332 -0.00086 0.13935 24 A8 0.09408 -0.03650 0.00040 0.14956 25 A9 0.10933 -0.04356 0.00019 0.15065 26 A10 0.12294 0.12361 0.00045 0.15233 27 A11 -0.04996 -0.01808 -0.00006 0.19243 28 A12 -0.24666 -0.01588 -0.00034 0.22112 29 A13 -0.12021 0.06126 0.00024 0.37220 30 A14 0.03523 0.06311 -0.00019 0.37222 31 A15 -0.02416 0.04095 0.00006 0.37230 32 A16 0.02569 -0.03642 0.00002 0.37230 33 A17 0.02775 -0.03460 0.00003 0.37231 34 A18 0.00539 -0.01317 0.00002 0.37232 35 A19 0.03455 0.02526 -0.00004 0.37238 36 A20 0.02601 -0.01967 -0.00010 0.37239 37 A21 -0.02563 0.00343 0.00006 0.37244 38 A22 -0.09443 0.05048 -0.00017 0.37271 39 A23 -0.10970 0.04075 0.00014 0.40874 40 A24 0.24623 0.03336 0.00004 0.43318 41 A25 0.12024 -0.09909 0.00244 0.43573 42 A26 -0.03590 -0.13486 -0.00003 0.45703 43 A27 0.02441 -0.00320 0.000001000.00000 44 A28 0.00355 -0.12861 0.000001000.00000 45 A29 -0.12393 -0.04682 0.000001000.00000 46 A30 0.04975 -0.07039 0.000001000.00000 47 D1 -0.07530 0.14613 0.000001000.00000 48 D2 0.02284 0.08977 0.000001000.00000 49 D3 0.04740 -0.11015 0.000001000.00000 50 D4 0.14553 -0.16651 0.000001000.00000 51 D5 0.11623 -0.07355 0.000001000.00000 52 D6 0.29170 0.11143 0.000001000.00000 53 D7 0.12950 -0.08869 0.000001000.00000 54 D8 0.00795 -0.01068 0.000001000.00000 55 D9 0.18342 0.17429 0.000001000.00000 56 D10 0.02122 -0.02583 0.000001000.00000 57 D11 -0.00903 0.03408 0.000001000.00000 58 D12 0.00753 0.02474 0.000001000.00000 59 D13 0.01813 0.03080 0.000001000.00000 60 D14 -0.14275 0.02103 0.000001000.00000 61 D15 -0.12618 0.01169 0.000001000.00000 62 D16 -0.11558 0.01774 0.000001000.00000 63 D17 0.08858 0.01149 0.000001000.00000 64 D18 0.10514 0.00215 0.000001000.00000 65 D19 0.11574 0.00821 0.000001000.00000 66 D20 0.05340 0.08422 0.000001000.00000 67 D21 -0.04461 0.05718 0.000001000.00000 68 D22 0.07476 -0.01527 0.000001000.00000 69 D23 -0.02325 -0.04231 0.000001000.00000 70 D24 -0.04781 0.16176 0.000001000.00000 71 D25 -0.14582 0.13473 0.000001000.00000 72 D26 -0.29169 -0.14339 0.000001000.00000 73 D27 -0.13096 0.13030 0.000001000.00000 74 D28 -0.18327 -0.12119 0.000001000.00000 75 D29 -0.02255 0.15251 0.000001000.00000 76 D30 -0.05407 -0.05727 0.000001000.00000 77 D31 0.04406 -0.11363 0.000001000.00000 78 D32 0.00983 0.04482 0.000001000.00000 79 D33 0.14212 0.02736 0.000001000.00000 80 D34 -0.08888 0.01266 0.000001000.00000 81 D35 -0.00705 0.04287 0.000001000.00000 82 D36 0.12523 0.02541 0.000001000.00000 83 D37 -0.10576 0.01071 0.000001000.00000 84 D38 -0.01769 0.03800 0.000001000.00000 85 D39 0.11459 0.02054 0.000001000.00000 86 D40 -0.11640 0.00584 0.000001000.00000 87 D41 -0.11646 -0.02704 0.000001000.00000 88 D42 -0.00804 -0.00484 0.000001000.00000 RFO step: Lambda0=4.347461238D-05 Lambda=-6.10607168D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544354 RMS(Int)= 0.00002036 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60896 -0.00124 0.00000 0.00039 0.00038 2.60934 R2 2.03042 -0.00022 0.00000 -0.00057 -0.00057 2.02985 R3 2.02943 -0.00005 0.00000 0.00007 0.00007 2.02950 R4 2.61173 0.00126 0.00000 -0.00065 -0.00065 2.61108 R5 2.03423 -0.00006 0.00000 -0.00026 -0.00026 2.03397 R6 4.04081 -0.00146 0.00000 0.00053 0.00053 4.04133 R7 2.03012 0.00005 0.00000 0.00024 0.00024 2.03036 R8 2.02983 -0.00009 0.00000 -0.00036 -0.00036 2.02947 R9 2.61112 0.00131 0.00000 -0.00034 -0.00034 2.61079 R10 2.03024 -0.00001 0.00000 -0.00021 -0.00021 2.03004 R11 2.02944 -0.00004 0.00000 -0.00006 -0.00006 2.02938 R12 2.60847 -0.00139 0.00000 0.00097 0.00098 2.60945 R13 2.03400 0.00004 0.00000 0.00001 0.00001 2.03401 R14 2.03039 -0.00021 0.00000 -0.00030 -0.00030 2.03009 R15 2.02943 -0.00010 0.00000 -0.00014 -0.00014 2.02929 R16 4.07371 0.00038 0.00000 -0.02608 -0.02608 4.04763 A1 2.07726 0.00005 0.00000 -0.00192 -0.00194 2.07532 A2 2.08770 0.00016 0.00000 -0.00058 -0.00058 2.08712 A3 2.00331 -0.00004 0.00000 -0.00099 -0.00100 2.00231 A4 2.12547 -0.00005 0.00000 -0.00095 -0.00095 2.12451 A5 2.04944 0.00011 0.00000 -0.00002 -0.00002 2.04942 A6 2.04992 -0.00005 0.00000 0.00093 0.00093 2.05084 A7 1.80685 0.00013 0.00000 -0.00166 -0.00166 1.80519 A8 2.07520 -0.00015 0.00000 -0.00108 -0.00108 2.07412 A9 2.08709 -0.00001 0.00000 0.00116 0.00115 2.08824 A10 1.60036 -0.00011 0.00000 -0.00383 -0.00384 1.59652 A11 1.76092 0.00012 0.00000 0.00202 0.00203 1.76295 A12 1.99957 0.00009 0.00000 0.00165 0.00165 2.00123 A13 1.80193 0.00021 0.00000 0.00099 0.00098 1.80291 A14 1.59910 0.00000 0.00000 -0.00196 -0.00195 1.59715 A15 1.76303 0.00008 0.00000 0.00137 0.00137 1.76440 A16 2.07354 0.00000 0.00000 0.00077 0.00076 2.07430 A17 2.08835 -0.00013 0.00000 -0.00033 -0.00033 2.08802 A18 2.00215 -0.00002 0.00000 -0.00070 -0.00070 2.00145 A19 2.12523 -0.00023 0.00000 -0.00142 -0.00142 2.12381 A20 2.05020 -0.00009 0.00000 -0.00021 -0.00021 2.04999 A21 2.04640 0.00033 0.00000 0.00277 0.00277 2.04917 A22 2.07623 0.00009 0.00000 -0.00241 -0.00240 2.07383 A23 2.08820 0.00013 0.00000 0.00078 0.00074 2.08894 A24 2.00560 -0.00005 0.00000 -0.00171 -0.00171 2.00389 A25 1.80368 -0.00023 0.00000 0.00183 0.00182 1.80551 A26 1.58428 0.00002 0.00000 0.00600 0.00601 1.59028 A27 1.76727 -0.00014 0.00000 -0.00077 -0.00077 1.76650 A28 1.79261 0.00030 0.00000 0.00776 0.00776 1.80037 A29 1.60393 -0.00075 0.00000 -0.00491 -0.00491 1.59902 A30 1.75658 0.00005 0.00000 0.00310 0.00308 1.75966 D1 -0.59716 0.00016 0.00000 -0.00731 -0.00731 -0.60447 D2 2.91413 0.00015 0.00000 -0.00738 -0.00737 2.90676 D3 3.06668 -0.00020 0.00000 0.00033 0.00033 3.06700 D4 0.29478 -0.00020 0.00000 0.00027 0.00027 0.29504 D5 -1.13248 -0.00003 0.00000 -0.00053 -0.00052 -1.13300 D6 0.60663 -0.00014 0.00000 -0.00645 -0.00645 0.60018 D7 -3.07158 -0.00027 0.00000 -0.00243 -0.00243 -3.07401 D8 1.63933 0.00001 0.00000 -0.00065 -0.00065 1.63868 D9 -2.90475 -0.00010 0.00000 -0.00658 -0.00658 -2.91133 D10 -0.29978 -0.00023 0.00000 -0.00256 -0.00256 -0.30234 D11 0.00490 -0.00016 0.00000 0.00391 0.00392 0.00882 D12 2.10144 -0.00012 0.00000 0.00431 0.00432 2.10576 D13 -2.16465 -0.00014 0.00000 0.00331 0.00332 -2.16134 D14 -2.09459 0.00001 0.00000 0.00646 0.00646 -2.08813 D15 0.00195 0.00005 0.00000 0.00686 0.00686 0.00881 D16 2.01905 0.00003 0.00000 0.00586 0.00586 2.02490 D17 2.17412 -0.00007 0.00000 0.00538 0.00539 2.17951 D18 -2.01252 -0.00003 0.00000 0.00578 0.00579 -2.00674 D19 0.00457 -0.00004 0.00000 0.00478 0.00478 0.00936 D20 1.14231 -0.00024 0.00000 -0.01113 -0.01112 1.13118 D21 -1.61987 -0.00035 0.00000 -0.01512 -0.01512 -1.63499 D22 -0.59179 -0.00037 0.00000 -0.00965 -0.00964 -0.60144 D23 2.92921 -0.00048 0.00000 -0.01364 -0.01364 2.91558 D24 3.08120 -0.00005 0.00000 -0.00889 -0.00889 3.07231 D25 0.31902 -0.00016 0.00000 -0.01288 -0.01288 0.30614 D26 0.58827 -0.00028 0.00000 0.00373 0.00372 0.59199 D27 -3.07121 0.00008 0.00000 -0.00385 -0.00385 -3.07506 D28 -2.93195 -0.00026 0.00000 0.00710 0.00710 -2.92485 D29 -0.30825 0.00009 0.00000 -0.00047 -0.00047 -0.30872 D30 1.12159 0.00006 0.00000 0.00028 0.00028 1.12188 D31 -1.65031 0.00006 0.00000 0.00022 0.00022 -1.65008 D32 0.01308 -0.00017 0.00000 0.00039 0.00038 0.01346 D33 -2.08604 -0.00010 0.00000 0.00295 0.00295 -2.08309 D34 2.17623 0.00011 0.00000 0.00542 0.00542 2.18165 D35 2.10955 -0.00014 0.00000 0.00037 0.00036 2.10991 D36 0.01042 -0.00007 0.00000 0.00293 0.00293 0.01335 D37 -2.01050 0.00014 0.00000 0.00539 0.00540 -2.00509 D38 -2.15824 -0.00019 0.00000 0.00062 0.00061 -2.15762 D39 2.02582 -0.00012 0.00000 0.00318 0.00319 2.02901 D40 0.00491 0.00009 0.00000 0.00565 0.00566 0.01056 D41 -1.14687 0.00041 0.00000 0.00568 0.00569 -1.14118 D42 1.61609 0.00042 0.00000 0.00906 0.00907 1.62515 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.020784 0.001800 NO RMS Displacement 0.005442 0.001200 NO Predicted change in Energy=-8.820321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197661 2.720980 0.054443 2 6 0 -0.462410 1.508605 0.087136 3 6 0 0.222063 0.308333 0.083795 4 6 0 1.183540 0.290172 -1.826378 5 6 0 0.795476 1.490866 -2.388937 6 6 0 1.179448 2.702451 -1.849116 7 1 0 2.145526 2.780067 -1.385720 8 1 0 0.809506 3.615886 -2.275656 9 1 0 -0.075217 1.484013 -3.021695 10 1 0 2.153260 0.221331 -1.369306 11 1 0 0.814025 -0.631678 -2.234929 12 1 0 1.167341 0.249398 0.591098 13 1 0 -0.325007 -0.615091 0.046823 14 1 0 -1.490703 1.495309 -0.230559 15 1 0 1.139385 2.813340 0.562798 16 1 0 -0.368424 3.631264 -0.011398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380803 0.000000 3 C 2.412949 1.381726 0.000000 4 C 3.227735 2.802725 2.138581 0.000000 5 C 2.800119 2.777323 2.800284 1.381568 0.000000 6 C 2.141911 2.805358 3.222504 2.412389 1.380861 7 H 2.423166 3.253805 3.459574 2.705397 2.119226 8 H 2.569936 3.411919 4.105120 3.376703 2.128084 9 H 3.326736 3.132946 3.333867 2.106777 1.076353 10 H 3.478458 3.258838 2.418387 1.074248 2.120128 11 H 4.106269 3.406183 2.571094 1.073901 2.128205 12 H 2.708688 2.120299 1.074420 2.417874 3.249635 13 H 3.376775 2.128518 1.073949 2.569845 3.409320 14 H 2.105723 1.076333 2.107439 3.339247 3.144078 15 H 1.074151 2.119985 2.710347 3.475124 3.252684 16 H 1.073967 2.127023 3.376330 4.106780 3.404211 6 7 8 9 10 6 C 0.000000 7 H 1.074275 0.000000 8 H 1.073852 1.809842 0.000000 9 H 2.105639 3.047600 2.425735 0.000000 10 H 2.708225 2.558800 3.761668 3.048092 0.000000 11 H 3.376211 3.759529 4.247762 2.426088 1.808446 12 H 3.460095 3.356924 4.436165 4.015034 2.194541 13 H 4.106587 4.436532 4.958044 3.726183 2.974363 14 H 3.347629 4.025812 3.737678 3.129563 4.024703 15 H 2.414795 2.193205 2.968118 4.011354 3.388138 16 H 2.576006 2.988852 2.552375 3.709251 4.453139 11 12 13 14 15 11 H 0.000000 12 H 2.981200 0.000000 13 H 2.550306 1.808502 0.000000 14 H 3.722008 3.048378 2.426845 0.000000 15 H 4.449864 2.564250 3.763618 3.046964 0.000000 16 H 4.951258 3.762790 4.246977 2.422777 1.808920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077151 -1.201596 0.173875 2 6 0 1.390428 0.008960 -0.411812 3 6 0 1.060837 1.211277 0.183983 4 6 0 -1.077691 1.201511 0.172546 5 6 0 -1.386831 -0.009461 -0.416274 6 6 0 -1.064719 -1.210818 0.183530 7 1 0 -1.089919 -1.277680 1.255427 8 1 0 -1.264675 -2.132297 -0.330328 9 1 0 -1.554905 -0.015795 -1.479405 10 1 0 -1.112084 1.280995 1.243298 11 1 0 -1.285681 2.115359 -0.351751 12 1 0 1.082421 1.281593 1.255882 13 1 0 1.264475 2.132161 -0.329700 14 1 0 1.574512 0.013678 -1.472276 15 1 0 1.103254 -1.282548 1.244653 16 1 0 1.287557 -2.114700 -0.350887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350274 3.7605761 2.3811952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8598513813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602793946 A.U. after 11 cycles Convg = 0.6241D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122996 0.000029464 0.000553434 2 6 -0.000297059 0.000152742 0.000301874 3 6 0.000288837 -0.000244002 -0.000323871 4 6 -0.000217228 -0.000229133 0.000645837 5 6 0.000137714 0.000481260 -0.000241633 6 6 -0.000288137 -0.000309590 -0.000496820 7 1 -0.000075102 0.000167523 0.000028025 8 1 0.000092132 0.000041150 0.000001028 9 1 0.000120352 -0.000052266 -0.000188815 10 1 0.000043451 -0.000001545 -0.000044684 11 1 -0.000016352 -0.000008138 -0.000027204 12 1 -0.000074218 0.000033941 -0.000055345 13 1 -0.000045636 0.000027132 0.000080799 14 1 0.000039324 -0.000159835 -0.000237491 15 1 0.000053392 0.000028634 -0.000010121 16 1 0.000115532 0.000042663 0.000014985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645837 RMS 0.000216436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000420833 RMS 0.000105581 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04664 0.00611 0.01349 0.02102 0.02214 Eigenvalues --- 0.03008 0.03930 0.04543 0.04910 0.05703 Eigenvalues --- 0.06139 0.06234 0.06331 0.06689 0.07271 Eigenvalues --- 0.07997 0.08225 0.08367 0.08765 0.09425 Eigenvalues --- 0.09930 0.11531 0.13926 0.14969 0.15070 Eigenvalues --- 0.15227 0.19260 0.22086 0.37215 0.37222 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37238 Eigenvalues --- 0.37240 0.37243 0.37271 0.40865 0.43149 Eigenvalues --- 0.43351 0.457101000.000001000.000001000.00000 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: R16 R6 D4 D9 D26 1 0.61652 -0.39325 -0.19697 0.17718 -0.17109 D29 D24 D1 A26 D31 1 0.16684 0.15168 0.14882 -0.13979 -0.13925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04492 -0.10249 0.00034 -0.04664 2 R2 0.00200 -0.00403 -0.00003 0.00611 3 R3 0.00241 -0.00392 -0.00014 0.01349 4 R4 -0.03091 0.10709 -0.00004 0.02102 5 R5 0.00000 0.00081 0.00015 0.02214 6 R6 0.33359 -0.39325 0.00013 0.03008 7 R7 -0.00225 0.00130 -0.00014 0.03930 8 R8 -0.00215 0.00042 -0.00006 0.04543 9 R9 -0.04459 0.09837 -0.00014 0.04910 10 R10 -0.00200 0.00299 0.00008 0.05703 11 R11 -0.00240 0.00304 -0.00015 0.06139 12 R12 0.03063 -0.10486 0.00006 0.06234 13 R13 0.00000 0.00094 -0.00009 0.06331 14 R14 0.00225 -0.00639 -0.00012 0.06689 15 R15 0.00216 -0.00307 0.00003 0.07271 16 R16 -0.33339 0.61652 0.00006 0.07997 17 A1 -0.02516 0.04863 -0.00010 0.08225 18 A2 -0.02826 0.04460 0.00010 0.08367 19 A3 -0.00524 0.03119 0.00021 0.08765 20 A4 -0.03390 0.01689 -0.00034 0.09425 21 A5 -0.02521 0.01604 0.00016 0.09930 22 A6 0.02512 -0.00627 -0.00028 0.11531 23 A7 -0.00430 0.08006 0.00004 0.13926 24 A8 0.09410 -0.03601 0.00016 0.14969 25 A9 0.10960 -0.04181 0.00019 0.15070 26 A10 0.12339 0.11660 0.00018 0.15227 27 A11 -0.04982 -0.01535 0.00007 0.19260 28 A12 -0.24701 -0.01362 -0.00021 0.22086 29 A13 -0.12036 0.05504 -0.00002 0.37215 30 A14 0.03550 0.06666 -0.00006 0.37222 31 A15 -0.02422 0.04127 0.00000 0.37230 32 A16 0.02580 -0.03682 0.00002 0.37230 33 A17 0.02775 -0.03149 -0.00003 0.37231 34 A18 0.00535 -0.01472 0.00005 0.37232 35 A19 0.03436 0.02987 0.00000 0.37238 36 A20 0.02560 -0.01754 0.00007 0.37240 37 A21 -0.02542 0.00340 -0.00001 0.37243 38 A22 -0.09409 0.05052 0.00004 0.37271 39 A23 -0.10947 0.04397 0.00012 0.40865 40 A24 0.24624 0.04125 0.00030 0.43149 41 A25 0.12021 -0.09749 0.00028 0.43351 42 A26 -0.03565 -0.13979 0.00027 0.45710 43 A27 0.02446 -0.00843 0.000001000.00000 44 A28 0.00395 -0.12766 0.000001000.00000 45 A29 -0.12338 -0.06377 0.000001000.00000 46 A30 0.04972 -0.07322 0.000001000.00000 47 D1 -0.07499 0.14882 0.000001000.00000 48 D2 0.02304 0.06908 0.000001000.00000 49 D3 0.04760 -0.11723 0.000001000.00000 50 D4 0.14562 -0.19697 0.000001000.00000 51 D5 0.11632 -0.08159 0.000001000.00000 52 D6 0.29171 0.09289 0.000001000.00000 53 D7 0.12911 -0.09883 0.000001000.00000 54 D8 0.00807 0.00271 0.000001000.00000 55 D9 0.18346 0.17718 0.000001000.00000 56 D10 0.02086 -0.01454 0.000001000.00000 57 D11 -0.00976 0.04773 0.000001000.00000 58 D12 0.00716 0.03787 0.000001000.00000 59 D13 0.01784 0.04315 0.000001000.00000 60 D14 -0.14299 0.03782 0.000001000.00000 61 D15 -0.12607 0.02796 0.000001000.00000 62 D16 -0.11539 0.03324 0.000001000.00000 63 D17 0.08836 0.02709 0.000001000.00000 64 D18 0.10528 0.01723 0.000001000.00000 65 D19 0.11596 0.02251 0.000001000.00000 66 D20 0.05370 0.07661 0.000001000.00000 67 D21 -0.04415 0.02926 0.000001000.00000 68 D22 0.07484 -0.02331 0.000001000.00000 69 D23 -0.02301 -0.07066 0.000001000.00000 70 D24 -0.04777 0.15168 0.000001000.00000 71 D25 -0.14562 0.10432 0.000001000.00000 72 D26 -0.29141 -0.17109 0.000001000.00000 73 D27 -0.12994 0.12379 0.000001000.00000 74 D28 -0.18317 -0.12804 0.000001000.00000 75 D29 -0.02171 0.16684 0.000001000.00000 76 D30 -0.05394 -0.05951 0.000001000.00000 77 D31 0.04409 -0.13925 0.000001000.00000 78 D32 0.00991 0.05487 0.000001000.00000 79 D33 0.14252 0.04205 0.000001000.00000 80 D34 -0.08829 0.02315 0.000001000.00000 81 D35 -0.00715 0.04954 0.000001000.00000 82 D36 0.12546 0.03672 0.000001000.00000 83 D37 -0.10535 0.01782 0.000001000.00000 84 D38 -0.01784 0.04857 0.000001000.00000 85 D39 0.11477 0.03575 0.000001000.00000 86 D40 -0.11605 0.01684 0.000001000.00000 87 D41 -0.11651 -0.03583 0.000001000.00000 88 D42 -0.00827 0.00722 0.000001000.00000 RFO step: Lambda0=2.535564845D-06 Lambda=-9.62409241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213875 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60934 0.00025 0.00000 0.00127 0.00127 2.61061 R2 2.02985 0.00004 0.00000 0.00021 0.00021 2.03006 R3 2.02950 -0.00003 0.00000 -0.00005 -0.00005 2.02945 R4 2.61108 0.00014 0.00000 -0.00048 -0.00048 2.61061 R5 2.03397 0.00003 0.00000 0.00009 0.00009 2.03406 R6 4.04133 -0.00023 0.00000 0.00332 0.00332 4.04465 R7 2.03036 -0.00009 0.00000 -0.00030 -0.00030 2.03006 R8 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R9 2.61079 0.00038 0.00000 0.00006 0.00006 2.61084 R10 2.03004 0.00002 0.00000 0.00003 0.00003 2.03006 R11 2.02938 0.00002 0.00000 0.00012 0.00012 2.02950 R12 2.60945 -0.00019 0.00000 0.00066 0.00066 2.61011 R13 2.03401 0.00001 0.00000 0.00005 0.00005 2.03406 R14 2.03009 -0.00004 0.00000 -0.00006 -0.00006 2.03002 R15 2.02929 0.00000 0.00000 0.00007 0.00007 2.02936 R16 4.04763 0.00042 0.00000 -0.00049 -0.00049 4.04714 A1 2.07532 0.00004 0.00000 -0.00023 -0.00023 2.07509 A2 2.08712 0.00005 0.00000 0.00063 0.00063 2.08774 A3 2.00231 -0.00005 0.00000 -0.00060 -0.00060 2.00171 A4 2.12451 -0.00006 0.00000 -0.00058 -0.00058 2.12393 A5 2.04942 0.00016 0.00000 0.00110 0.00110 2.05052 A6 2.05084 -0.00013 0.00000 -0.00074 -0.00074 2.05010 A7 1.80519 0.00005 0.00000 -0.00047 -0.00047 1.80472 A8 2.07412 -0.00004 0.00000 -0.00001 -0.00001 2.07411 A9 2.08824 -0.00002 0.00000 0.00036 0.00036 2.08860 A10 1.59652 -0.00002 0.00000 -0.00116 -0.00116 1.59536 A11 1.76295 0.00004 0.00000 0.00132 0.00132 1.76427 A12 2.00123 0.00002 0.00000 -0.00024 -0.00024 2.00099 A13 1.80291 0.00018 0.00000 0.00049 0.00049 1.80340 A14 1.59715 -0.00008 0.00000 -0.00120 -0.00120 1.59594 A15 1.76440 -0.00001 0.00000 -0.00018 -0.00018 1.76422 A16 2.07430 0.00001 0.00000 0.00039 0.00039 2.07470 A17 2.08802 -0.00008 0.00000 -0.00024 -0.00024 2.08778 A18 2.00145 0.00002 0.00000 0.00029 0.00029 2.00174 A19 2.12381 -0.00011 0.00000 0.00017 0.00017 2.12398 A20 2.04999 -0.00001 0.00000 -0.00040 -0.00040 2.04959 A21 2.04917 0.00011 0.00000 0.00063 0.00063 2.04980 A22 2.07383 0.00005 0.00000 -0.00045 -0.00045 2.07338 A23 2.08894 0.00001 0.00000 -0.00020 -0.00020 2.08874 A24 2.00389 -0.00007 0.00000 -0.00069 -0.00069 2.00321 A25 1.80551 -0.00009 0.00000 -0.00071 -0.00072 1.80479 A26 1.59028 0.00006 0.00000 0.00190 0.00190 1.59218 A27 1.76650 -0.00004 0.00000 -0.00076 -0.00076 1.76574 A28 1.80037 0.00011 0.00000 0.00205 0.00204 1.80241 A29 1.59902 -0.00023 0.00000 -0.00228 -0.00228 1.59674 A30 1.75966 0.00011 0.00000 0.00264 0.00264 1.76230 D1 -0.60447 0.00001 0.00000 0.00155 0.00154 -0.60292 D2 2.90676 0.00011 0.00000 0.00237 0.00237 2.90913 D3 3.06700 -0.00006 0.00000 0.00215 0.00215 3.06916 D4 0.29504 0.00005 0.00000 0.00298 0.00298 0.29802 D5 -1.13300 0.00002 0.00000 -0.00039 -0.00039 -1.13339 D6 0.60018 0.00002 0.00000 -0.00205 -0.00205 0.59813 D7 -3.07401 -0.00005 0.00000 -0.00188 -0.00188 -3.07589 D8 1.63868 -0.00002 0.00000 -0.00084 -0.00084 1.63784 D9 -2.91133 -0.00003 0.00000 -0.00251 -0.00251 -2.91384 D10 -0.30234 -0.00009 0.00000 -0.00233 -0.00233 -0.30467 D11 0.00882 -0.00005 0.00000 -0.00141 -0.00141 0.00741 D12 2.10576 -0.00003 0.00000 -0.00126 -0.00126 2.10449 D13 -2.16134 -0.00003 0.00000 -0.00126 -0.00126 -2.16260 D14 -2.08813 -0.00001 0.00000 -0.00098 -0.00098 -2.08911 D15 0.00881 0.00000 0.00000 -0.00084 -0.00084 0.00797 D16 2.02490 0.00000 0.00000 -0.00084 -0.00084 2.02406 D17 2.17951 -0.00003 0.00000 -0.00064 -0.00064 2.17888 D18 -2.00674 -0.00002 0.00000 -0.00049 -0.00049 -2.00723 D19 0.00936 -0.00002 0.00000 -0.00049 -0.00049 0.00887 D20 1.13118 -0.00009 0.00000 -0.00183 -0.00183 1.12935 D21 -1.63499 -0.00007 0.00000 -0.00318 -0.00318 -1.63816 D22 -0.60144 -0.00010 0.00000 -0.00083 -0.00083 -0.60227 D23 2.91558 -0.00009 0.00000 -0.00217 -0.00217 2.91341 D24 3.07231 0.00000 0.00000 -0.00183 -0.00183 3.07048 D25 0.30614 0.00001 0.00000 -0.00317 -0.00317 0.30297 D26 0.59199 0.00007 0.00000 0.00245 0.00245 0.59445 D27 -3.07506 0.00003 0.00000 -0.00053 -0.00053 -3.07559 D28 -2.92485 0.00003 0.00000 0.00359 0.00359 -2.92127 D29 -0.30872 0.00000 0.00000 0.00060 0.00060 -0.30812 D30 1.12188 0.00004 0.00000 0.00330 0.00330 1.12518 D31 -1.65008 0.00014 0.00000 0.00413 0.00413 -1.64596 D32 0.01346 -0.00008 0.00000 -0.00427 -0.00428 0.00919 D33 -2.08309 -0.00008 0.00000 -0.00350 -0.00350 -2.08659 D34 2.18165 0.00002 0.00000 -0.00260 -0.00260 2.17905 D35 2.10991 -0.00004 0.00000 -0.00408 -0.00408 2.10582 D36 0.01335 -0.00004 0.00000 -0.00330 -0.00330 0.01005 D37 -2.00509 0.00007 0.00000 -0.00241 -0.00241 -2.00750 D38 -2.15762 -0.00008 0.00000 -0.00436 -0.00436 -2.16198 D39 2.02901 -0.00008 0.00000 -0.00358 -0.00358 2.02543 D40 0.01056 0.00002 0.00000 -0.00268 -0.00268 0.00788 D41 -1.14118 0.00025 0.00000 0.00409 0.00409 -1.13709 D42 1.62515 0.00022 0.00000 0.00522 0.00522 1.63038 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.008096 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-3.545655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199312 2.720837 0.055846 2 6 0 -0.462700 1.508725 0.087471 3 6 0 0.220782 0.308177 0.084545 4 6 0 1.184131 0.290391 -1.826655 5 6 0 0.795869 1.490596 -2.390190 6 6 0 1.176998 2.703106 -1.849539 7 1 0 2.142847 2.782272 -1.386008 8 1 0 0.807082 3.615892 -2.277586 9 1 0 -0.072631 1.481960 -3.025979 10 1 0 2.153098 0.222172 -1.367860 11 1 0 0.815266 -0.631801 -2.235188 12 1 0 1.166211 0.248944 0.591189 13 1 0 -0.326633 -0.615069 0.048446 14 1 0 -1.490515 1.495550 -0.231928 15 1 0 1.141356 2.811190 0.564203 16 1 0 -0.365002 3.632305 -0.008368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412926 1.381475 0.000000 4 C 3.228118 2.803617 2.140337 0.000000 5 C 2.802225 2.779052 2.802348 1.381598 0.000000 6 C 2.141653 2.804847 3.223464 2.412835 1.381211 7 H 2.420753 3.252989 3.460925 2.706063 2.119236 8 H 2.572044 3.412622 4.106627 3.377050 2.128307 9 H 3.332628 3.137904 3.337547 2.106577 1.076380 10 H 3.476714 3.258160 2.418826 1.074264 2.120408 11 H 4.107117 3.407314 2.572572 1.073963 2.128137 12 H 2.707719 2.119937 1.074260 2.418266 3.250765 13 H 3.377120 2.128506 1.073941 2.572600 3.411860 14 H 2.107049 1.076379 2.106786 3.339057 3.144149 15 H 1.074262 2.120539 2.709724 3.474545 3.254500 16 H 1.073940 2.127986 3.376626 4.107843 3.406995 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073890 1.809449 0.000000 9 H 2.106367 3.047730 2.426449 0.000000 10 H 2.709211 2.560185 3.762539 3.047998 0.000000 11 H 3.376563 3.760248 4.247912 2.425221 1.808679 12 H 3.461240 3.358701 4.437925 4.017333 2.193749 13 H 4.107742 4.438233 4.959513 3.730166 2.975896 14 H 3.345218 4.023540 3.736244 3.133258 4.023400 15 H 2.416424 2.192519 2.972381 4.016220 3.385189 16 H 2.575089 2.984921 2.554094 3.716913 4.451747 11 12 13 14 15 11 H 0.000000 12 H 2.981154 0.000000 13 H 2.553272 1.808223 0.000000 14 H 3.722271 3.047908 2.426509 0.000000 15 H 4.449394 2.562509 3.763011 3.048193 0.000000 16 H 4.953217 3.761810 4.247928 2.425383 1.808641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076818 -1.202188 0.174898 2 6 0 1.390364 0.007948 -0.413093 3 6 0 1.063011 1.210687 0.182502 4 6 0 -1.077293 1.202090 0.174247 5 6 0 -1.388641 -0.008091 -0.415107 6 6 0 -1.064805 -1.210700 0.182058 7 1 0 -1.088820 -1.279266 1.253839 8 1 0 -1.267266 -2.131325 -0.332432 9 1 0 -1.561419 -0.012386 -1.477521 10 1 0 -1.108753 1.280827 1.245159 11 1 0 -1.285387 2.116516 -0.349126 12 1 0 1.084977 1.281101 1.254226 13 1 0 1.267779 2.131340 -0.331128 14 1 0 1.571737 0.012559 -1.474072 15 1 0 1.103684 -1.281326 1.245904 16 1 0 1.286738 -2.116512 -0.347876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344605 3.7573773 2.3796913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8130777001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602798604 A.U. after 10 cycles Convg = 0.5721D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002797 -0.000192666 0.000104697 2 6 0.000005655 0.000226013 0.000203799 3 6 0.000154819 -0.000130137 -0.000070193 4 6 -0.000189634 -0.000018572 0.000285491 5 6 0.000046162 0.000110910 -0.000047643 6 6 -0.000153568 -0.000269763 -0.000203056 7 1 -0.000007612 0.000159419 -0.000014140 8 1 0.000021888 0.000021293 0.000051942 9 1 0.000072087 0.000020785 -0.000089136 10 1 -0.000022212 0.000009874 0.000008521 11 1 0.000041394 0.000017369 -0.000009623 12 1 0.000019847 0.000028835 0.000006534 13 1 -0.000042786 0.000027295 -0.000084181 14 1 0.000058186 0.000019509 -0.000122395 15 1 -0.000031443 -0.000040918 -0.000022191 16 1 0.000024418 0.000010754 0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285491 RMS 0.000105856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187697 RMS 0.000049860 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03913 0.00489 0.01248 0.02005 0.02108 Eigenvalues --- 0.02962 0.03827 0.04508 0.04920 0.05689 Eigenvalues --- 0.06152 0.06247 0.06264 0.06706 0.07276 Eigenvalues --- 0.07985 0.08211 0.08350 0.08673 0.09156 Eigenvalues --- 0.09937 0.11397 0.13922 0.14946 0.15105 Eigenvalues --- 0.15194 0.19259 0.22051 0.37211 0.37223 Eigenvalues --- 0.37230 0.37230 0.37232 0.37234 0.37238 Eigenvalues --- 0.37242 0.37243 0.37277 0.40871 0.42968 Eigenvalues --- 0.43386 0.457711000.000001000.000001000.00000 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: R16 R6 D4 D26 D9 1 0.62969 -0.35968 -0.20324 -0.18746 0.18371 D1 D29 D24 A26 D31 1 0.17689 0.17460 0.15065 -0.14208 -0.13973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04478 -0.09541 0.00011 -0.03913 2 R2 0.00200 -0.00203 -0.00012 0.00489 3 R3 0.00241 -0.00407 0.00008 0.01248 4 R4 -0.03086 0.10313 0.00010 0.02005 5 R5 0.00000 0.00170 0.00000 0.02108 6 R6 0.33367 -0.35968 0.00012 0.02962 7 R7 -0.00225 -0.00037 0.00006 0.03827 8 R8 -0.00215 0.00040 -0.00006 0.04508 9 R9 -0.04461 0.09410 -0.00001 0.04920 10 R10 -0.00200 0.00379 0.00001 0.05689 11 R11 -0.00240 0.00433 -0.00003 0.06152 12 R12 0.03073 -0.09924 0.00001 0.06247 13 R13 0.00000 0.00118 -0.00006 0.06264 14 R14 0.00225 -0.00721 0.00000 0.06706 15 R15 0.00216 -0.00288 -0.00002 0.07276 16 R16 -0.33352 0.62969 0.00004 0.07985 17 A1 -0.02533 0.04617 -0.00004 0.08211 18 A2 -0.02814 0.05331 0.00005 0.08350 19 A3 -0.00525 0.03175 0.00010 0.08673 20 A4 -0.03398 0.01483 -0.00019 0.09156 21 A5 -0.02527 0.02479 0.00001 0.09937 22 A6 0.02519 -0.00625 -0.00011 0.11397 23 A7 -0.00411 0.07895 -0.00002 0.13922 24 A8 0.09419 -0.03283 0.00006 0.14946 25 A9 0.10950 -0.04232 0.00000 0.15105 26 A10 0.12321 0.11153 0.00013 0.15194 27 A11 -0.04975 0.00086 0.00007 0.19259 28 A12 -0.24696 -0.02163 -0.00008 0.22051 29 A13 -0.12045 0.04210 -0.00003 0.37211 30 A14 0.03564 0.07285 0.00000 0.37223 31 A15 -0.02430 0.03993 0.00000 0.37230 32 A16 0.02567 -0.03907 -0.00001 0.37230 33 A17 0.02782 -0.02621 0.00000 0.37232 34 A18 0.00532 -0.01324 0.00002 0.37234 35 A19 0.03425 0.04042 0.00000 0.37238 36 A20 0.02549 -0.02271 0.00002 0.37242 37 A21 -0.02532 0.00354 0.00000 0.37243 38 A22 -0.09415 0.04457 -0.00005 0.37277 39 A23 -0.10942 0.04094 0.00000 0.40871 40 A24 0.24647 0.05349 0.00017 0.42968 41 A25 0.12033 -0.10535 -0.00008 0.43386 42 A26 -0.03568 -0.14208 -0.00012 0.45771 43 A27 0.02438 -0.01194 0.000001000.00000 44 A28 0.00398 -0.12750 0.000001000.00000 45 A29 -0.12319 -0.07584 0.000001000.00000 46 A30 0.04971 -0.06593 0.000001000.00000 47 D1 -0.07499 0.17689 0.000001000.00000 48 D2 0.02303 0.07681 0.000001000.00000 49 D3 0.04766 -0.10316 0.000001000.00000 50 D4 0.14568 -0.20324 0.000001000.00000 51 D5 0.11648 -0.09139 0.000001000.00000 52 D6 0.29161 0.07739 0.000001000.00000 53 D7 0.12905 -0.12784 0.000001000.00000 54 D8 0.00830 0.01493 0.000001000.00000 55 D9 0.18343 0.18371 0.000001000.00000 56 D10 0.02087 -0.02152 0.000001000.00000 57 D11 -0.00976 0.04292 0.000001000.00000 58 D12 0.00717 0.03029 0.000001000.00000 59 D13 0.01784 0.03823 0.000001000.00000 60 D14 -0.14287 0.03164 0.000001000.00000 61 D15 -0.12594 0.01900 0.000001000.00000 62 D16 -0.11526 0.02694 0.000001000.00000 63 D17 0.08836 0.02823 0.000001000.00000 64 D18 0.10529 0.01559 0.000001000.00000 65 D19 0.11596 0.02353 0.000001000.00000 66 D20 0.05383 0.08385 0.000001000.00000 67 D21 -0.04404 0.01988 0.000001000.00000 68 D22 0.07492 -0.01499 0.000001000.00000 69 D23 -0.02295 -0.07896 0.000001000.00000 70 D24 -0.04774 0.15065 0.000001000.00000 71 D25 -0.14561 0.08668 0.000001000.00000 72 D26 -0.29139 -0.18746 0.000001000.00000 73 D27 -0.12957 0.11597 0.000001000.00000 74 D28 -0.18314 -0.12883 0.000001000.00000 75 D29 -0.02132 0.17460 0.000001000.00000 76 D30 -0.05394 -0.03965 0.000001000.00000 77 D31 0.04408 -0.13973 0.000001000.00000 78 D32 0.00985 0.03455 0.000001000.00000 79 D33 0.14261 0.03121 0.000001000.00000 80 D34 -0.08827 0.00160 0.000001000.00000 81 D35 -0.00717 0.02451 0.000001000.00000 82 D36 0.12559 0.02117 0.000001000.00000 83 D37 -0.10529 -0.00843 0.000001000.00000 84 D38 -0.01786 0.02316 0.000001000.00000 85 D39 0.11490 0.01982 0.000001000.00000 86 D40 -0.11598 -0.00979 0.000001000.00000 87 D41 -0.11661 -0.03616 0.000001000.00000 88 D42 -0.00837 0.02247 0.000001000.00000 RFO step: Lambda0=3.090173955D-07 Lambda=-5.78638566D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333561 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00019 0.00000 -0.00087 -0.00087 2.60975 R2 2.03006 -0.00004 0.00000 -0.00016 -0.00016 2.02990 R3 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02943 R4 2.61061 0.00006 0.00000 0.00031 0.00031 2.61092 R5 2.03406 -0.00002 0.00000 -0.00009 -0.00009 2.03397 R6 4.04465 -0.00016 0.00000 -0.00028 -0.00028 4.04437 R7 2.03006 0.00002 0.00000 0.00011 0.00011 2.03017 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R9 2.61084 0.00006 0.00000 -0.00006 -0.00006 2.61078 R10 2.03006 -0.00002 0.00000 -0.00009 -0.00009 2.02997 R11 2.02950 -0.00003 0.00000 -0.00016 -0.00016 2.02934 R12 2.61011 -0.00015 0.00000 -0.00003 -0.00003 2.61008 R13 2.03406 -0.00001 0.00000 0.00003 0.00003 2.03409 R14 2.03002 0.00000 0.00000 0.00006 0.00006 2.03008 R15 2.02936 -0.00001 0.00000 0.00000 0.00000 2.02936 R16 4.04714 0.00009 0.00000 0.00056 0.00055 4.04769 A1 2.07509 0.00000 0.00000 -0.00068 -0.00068 2.07441 A2 2.08774 0.00000 0.00000 0.00074 0.00074 2.08849 A3 2.00171 0.00000 0.00000 0.00019 0.00019 2.00190 A4 2.12393 0.00000 0.00000 -0.00029 -0.00029 2.12364 A5 2.05052 -0.00003 0.00000 -0.00050 -0.00050 2.05001 A6 2.05010 0.00002 0.00000 0.00018 0.00018 2.05028 A7 1.80472 -0.00001 0.00000 -0.00023 -0.00024 1.80448 A8 2.07411 -0.00003 0.00000 0.00024 0.00024 2.07435 A9 2.08860 0.00001 0.00000 -0.00018 -0.00018 2.08843 A10 1.59536 0.00002 0.00000 0.00082 0.00082 1.59618 A11 1.76427 -0.00004 0.00000 -0.00084 -0.00083 1.76343 A12 2.00099 0.00003 0.00000 0.00011 0.00011 2.00110 A13 1.80340 0.00009 0.00000 0.00039 0.00038 1.80378 A14 1.59594 -0.00007 0.00000 -0.00103 -0.00102 1.59492 A15 1.76422 0.00001 0.00000 0.00077 0.00077 1.76499 A16 2.07470 0.00002 0.00000 -0.00003 -0.00003 2.07467 A17 2.08778 -0.00004 0.00000 -0.00003 -0.00003 2.08776 A18 2.00174 0.00001 0.00000 -0.00004 -0.00004 2.00170 A19 2.12398 -0.00006 0.00000 0.00070 0.00070 2.12468 A20 2.04959 0.00003 0.00000 -0.00023 -0.00023 2.04936 A21 2.04980 0.00002 0.00000 0.00010 0.00011 2.04991 A22 2.07338 0.00006 0.00000 0.00080 0.00081 2.07418 A23 2.08874 0.00002 0.00000 -0.00031 -0.00031 2.08843 A24 2.00321 -0.00006 0.00000 -0.00069 -0.00069 2.00252 A25 1.80479 0.00000 0.00000 -0.00059 -0.00060 1.80419 A26 1.59218 0.00003 0.00000 0.00138 0.00138 1.59356 A27 1.76574 -0.00003 0.00000 -0.00126 -0.00125 1.76448 A28 1.80241 0.00002 0.00000 0.00054 0.00053 1.80294 A29 1.59674 -0.00008 0.00000 -0.00210 -0.00210 1.59464 A30 1.76230 0.00003 0.00000 0.00183 0.00183 1.76413 D1 -0.60292 -0.00001 0.00000 0.00278 0.00278 -0.60014 D2 2.90913 0.00004 0.00000 0.00462 0.00462 2.91374 D3 3.06916 -0.00002 0.00000 0.00221 0.00221 3.07137 D4 0.29802 0.00003 0.00000 0.00404 0.00404 0.30206 D5 -1.13339 0.00001 0.00000 0.00075 0.00075 -1.13263 D6 0.59813 0.00002 0.00000 0.00167 0.00167 0.59979 D7 -3.07589 0.00006 0.00000 0.00204 0.00204 -3.07385 D8 1.63784 -0.00005 0.00000 -0.00122 -0.00122 1.63662 D9 -2.91384 -0.00004 0.00000 -0.00030 -0.00030 -2.91414 D10 -0.30467 0.00000 0.00000 0.00007 0.00007 -0.30460 D11 0.00741 -0.00004 0.00000 -0.00368 -0.00368 0.00373 D12 2.10449 -0.00002 0.00000 -0.00395 -0.00395 2.10054 D13 -2.16260 -0.00003 0.00000 -0.00413 -0.00413 -2.16673 D14 -2.08911 -0.00001 0.00000 -0.00413 -0.00413 -2.09324 D15 0.00797 0.00001 0.00000 -0.00440 -0.00440 0.00357 D16 2.02406 0.00000 0.00000 -0.00458 -0.00458 2.01948 D17 2.17888 -0.00004 0.00000 -0.00433 -0.00433 2.17455 D18 -2.00723 -0.00003 0.00000 -0.00459 -0.00459 -2.01182 D19 0.00887 -0.00004 0.00000 -0.00478 -0.00478 0.00409 D20 1.12935 -0.00005 0.00000 0.00056 0.00056 1.12991 D21 -1.63816 -0.00003 0.00000 -0.00118 -0.00118 -1.63935 D22 -0.60227 -0.00003 0.00000 0.00156 0.00156 -0.60071 D23 2.91341 -0.00001 0.00000 -0.00018 -0.00018 2.91322 D24 3.07048 0.00001 0.00000 0.00178 0.00177 3.07225 D25 0.30297 0.00002 0.00000 0.00003 0.00003 0.30300 D26 0.59445 0.00005 0.00000 0.00223 0.00223 0.59668 D27 -3.07559 0.00005 0.00000 0.00163 0.00164 -3.07395 D28 -2.92127 0.00004 0.00000 0.00391 0.00391 -2.91736 D29 -0.30812 0.00004 0.00000 0.00331 0.00331 -0.30481 D30 1.12518 0.00002 0.00000 0.00384 0.00384 1.12902 D31 -1.64596 0.00007 0.00000 0.00567 0.00567 -1.64028 D32 0.00919 -0.00003 0.00000 -0.00609 -0.00609 0.00309 D33 -2.08659 -0.00007 0.00000 -0.00642 -0.00642 -2.09300 D34 2.17905 0.00001 0.00000 -0.00545 -0.00545 2.17360 D35 2.10582 -0.00002 0.00000 -0.00651 -0.00651 2.09932 D36 0.01005 -0.00006 0.00000 -0.00683 -0.00683 0.00322 D37 -2.00750 0.00002 0.00000 -0.00587 -0.00587 -2.01337 D38 -2.16198 -0.00002 0.00000 -0.00614 -0.00614 -2.16812 D39 2.02543 -0.00005 0.00000 -0.00646 -0.00646 2.01897 D40 0.00788 0.00002 0.00000 -0.00550 -0.00550 0.00238 D41 -1.13709 0.00011 0.00000 0.00414 0.00414 -1.13295 D42 1.63038 0.00010 0.00000 0.00582 0.00582 1.63620 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010318 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-2.739278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201780 2.719964 0.057423 2 6 0 -0.462339 1.509494 0.087733 3 6 0 0.219294 0.307708 0.084539 4 6 0 1.185066 0.290795 -1.825281 5 6 0 0.795691 1.489923 -2.390263 6 6 0 1.174122 2.703895 -1.851039 7 1 0 2.140085 2.786862 -1.388339 8 1 0 0.801621 3.615166 -2.280069 9 1 0 -0.071242 1.478960 -3.028175 10 1 0 2.153062 0.224789 -1.364230 11 1 0 0.819195 -0.632252 -2.234351 12 1 0 1.163572 0.245947 0.593151 13 1 0 -0.329677 -0.614489 0.045499 14 1 0 -1.489341 1.498691 -0.234192 15 1 0 1.144724 2.806748 0.564554 16 1 0 -0.360142 3.633046 -0.004563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381018 0.000000 3 C 2.412471 1.381637 0.000000 4 C 3.226807 2.803354 2.140191 0.000000 5 C 2.803016 2.779117 2.802591 1.381567 0.000000 6 C 2.141946 2.804182 3.224883 2.413262 1.381195 7 H 2.419035 3.253163 3.464826 2.708012 2.119740 8 H 2.573920 3.411442 4.107280 3.377173 2.128105 9 H 3.336997 3.140506 3.338448 2.106419 1.076394 10 H 3.471958 3.255608 2.417698 1.074216 2.120322 11 H 4.107405 3.409029 2.573064 1.073879 2.128025 12 H 2.707916 2.120279 1.074320 2.418944 3.253241 13 H 3.376560 2.128540 1.073937 2.571732 3.409977 14 H 2.106285 1.076329 2.107003 3.338118 3.141671 15 H 1.074177 2.119641 2.707773 3.470296 3.253735 16 H 1.073926 2.128012 3.376619 4.107714 3.408884 6 7 8 9 10 6 C 0.000000 7 H 1.074272 0.000000 8 H 1.073889 1.809075 0.000000 9 H 2.106430 3.047891 2.425887 0.000000 10 H 2.709479 2.562220 3.762952 3.047817 0.000000 11 H 3.376800 3.761759 4.247700 2.424922 1.808544 12 H 3.466365 3.366917 4.442751 4.019838 2.193371 13 H 4.107303 4.441262 4.957628 3.727840 2.975855 14 H 3.340770 4.020469 3.730092 3.133327 4.020809 15 H 2.417960 2.192015 2.977102 4.018619 3.376901 16 H 2.574249 2.980268 2.554983 3.723678 4.447595 11 12 13 14 15 11 H 0.000000 12 H 2.980704 0.000000 13 H 2.553025 1.808332 0.000000 14 H 3.724364 3.048247 2.426638 0.000000 15 H 4.445959 2.561030 3.761401 3.047508 0.000000 16 H 4.955356 3.761835 4.247939 2.425550 1.808669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073914 -1.204090 0.176899 2 6 0 1.389868 0.003492 -0.413971 3 6 0 1.066821 1.208369 0.180028 4 6 0 -1.073363 1.204536 0.176602 5 6 0 -1.389239 -0.003830 -0.413990 6 6 0 -1.068025 -1.208717 0.179953 7 1 0 -1.091957 -1.280925 1.251528 8 1 0 -1.273108 -2.127370 -0.337014 9 1 0 -1.565663 -0.005472 -1.475826 10 1 0 -1.101127 1.281276 1.247714 11 1 0 -1.281400 2.120316 -0.344248 12 1 0 1.092241 1.281381 1.251562 13 1 0 1.271604 2.127336 -0.336599 14 1 0 1.567647 0.005120 -1.475516 15 1 0 1.100055 -1.279634 1.248097 16 1 0 1.281859 -2.120586 -0.342824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346592 3.7573424 2.3796094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8165654710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602801894 A.U. after 11 cycles Convg = 0.1509D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005708 0.000071158 0.000194822 2 6 -0.000039329 0.000005822 0.000073634 3 6 0.000108049 -0.000165991 -0.000235807 4 6 -0.000100031 0.000033863 0.000454813 5 6 0.000030632 0.000201275 -0.000194339 6 6 0.000041389 -0.000299712 -0.000173113 7 1 -0.000027170 0.000068743 -0.000033580 8 1 -0.000027742 0.000024294 0.000063699 9 1 0.000023585 0.000040774 -0.000019308 10 1 0.000046330 0.000005112 -0.000038678 11 1 -0.000014441 -0.000038960 0.000004190 12 1 -0.000026654 0.000047971 -0.000027325 13 1 -0.000048643 0.000024142 -0.000005141 14 1 -0.000014319 -0.000048528 -0.000026961 15 1 0.000045197 0.000033483 -0.000007450 16 1 0.000008854 -0.000003445 -0.000029456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454813 RMS 0.000111601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209323 RMS 0.000048853 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03790 0.00403 0.01242 0.01916 0.02119 Eigenvalues --- 0.02683 0.03788 0.04496 0.04909 0.05681 Eigenvalues --- 0.06115 0.06240 0.06359 0.06678 0.07287 Eigenvalues --- 0.07960 0.08198 0.08304 0.08633 0.09026 Eigenvalues --- 0.09940 0.11367 0.13905 0.14920 0.15103 Eigenvalues --- 0.15155 0.19238 0.22024 0.37211 0.37223 Eigenvalues --- 0.37230 0.37230 0.37231 0.37234 0.37238 Eigenvalues --- 0.37243 0.37244 0.37280 0.40871 0.42949 Eigenvalues --- 0.43454 0.457841000.000001000.000001000.00000 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: R16 R6 D29 D1 D9 1 0.62878 -0.37577 0.20977 0.19190 0.17953 D4 D26 D24 D27 A26 1 -0.17275 -0.15909 0.15773 0.13396 -0.13145 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04457 -0.10292 0.00021 -0.03790 2 R2 0.00200 -0.00326 -0.00004 0.00403 3 R3 0.00241 -0.00408 0.00003 0.01242 4 R4 -0.03090 0.10583 -0.00005 0.01916 5 R5 0.00000 0.00081 0.00001 0.02119 6 R6 0.33359 -0.37577 -0.00009 0.02683 7 R7 -0.00225 0.00098 0.00004 0.03788 8 R8 -0.00215 0.00037 -0.00003 0.04496 9 R9 -0.04457 0.09421 -0.00009 0.04909 10 R10 -0.00200 0.00280 -0.00002 0.05681 11 R11 -0.00241 0.00332 -0.00005 0.06115 12 R12 0.03090 -0.09861 -0.00002 0.06240 13 R13 0.00000 0.00128 0.00003 0.06359 14 R14 0.00225 -0.00622 0.00002 0.06678 15 R15 0.00215 -0.00265 0.00002 0.07287 16 R16 -0.33357 0.62878 0.00009 0.07960 17 A1 -0.02536 0.03983 -0.00005 0.08198 18 A2 -0.02805 0.05793 0.00004 0.08304 19 A3 -0.00526 0.03260 -0.00001 0.08633 20 A4 -0.03397 0.01056 -0.00009 0.09026 21 A5 -0.02547 0.02110 0.00000 0.09940 22 A6 0.02519 -0.00302 -0.00004 0.11367 23 A7 -0.00399 0.07797 -0.00009 0.13905 24 A8 0.09424 -0.03451 0.00005 0.14920 25 A9 0.10932 -0.04292 -0.00013 0.15103 26 A10 0.12303 0.12423 0.00005 0.15155 27 A11 -0.04976 -0.00565 0.00004 0.19238 28 A12 -0.24676 -0.02167 -0.00012 0.22024 29 A13 -0.12049 0.04955 -0.00002 0.37211 30 A14 0.03569 0.06241 -0.00001 0.37223 31 A15 -0.02432 0.05149 0.00000 0.37230 32 A16 0.02549 -0.03759 0.00001 0.37230 33 A17 0.02806 -0.03036 -0.00001 0.37231 34 A18 0.00530 -0.01528 -0.00002 0.37234 35 A19 0.03405 0.04735 0.00001 0.37238 36 A20 0.02540 -0.02486 0.00003 0.37243 37 A21 -0.02521 0.00450 -0.00003 0.37244 38 A22 -0.09427 0.05012 0.00006 0.37280 39 A23 -0.10935 0.03795 0.00011 0.40871 40 A24 0.24668 0.04691 0.00015 0.42949 41 A25 0.12050 -0.10937 0.00016 0.43454 42 A26 -0.03567 -0.13145 0.00004 0.45784 43 A27 0.02423 -0.01701 0.000001000.00000 44 A28 0.00395 -0.12207 0.000001000.00000 45 A29 -0.12315 -0.08450 0.000001000.00000 46 A30 0.04959 -0.05516 0.000001000.00000 47 D1 -0.07498 0.19190 0.000001000.00000 48 D2 0.02297 0.10605 0.000001000.00000 49 D3 0.04774 -0.08690 0.000001000.00000 50 D4 0.14569 -0.17275 0.000001000.00000 51 D5 0.11657 -0.09404 0.000001000.00000 52 D6 0.29164 0.08876 0.000001000.00000 53 D7 0.12926 -0.12139 0.000001000.00000 54 D8 0.00832 -0.00327 0.000001000.00000 55 D9 0.18339 0.17953 0.000001000.00000 56 D10 0.02101 -0.03062 0.000001000.00000 57 D11 -0.00956 0.03208 0.000001000.00000 58 D12 0.00731 0.01915 0.000001000.00000 59 D13 0.01800 0.02400 0.000001000.00000 60 D14 -0.14272 0.01892 0.000001000.00000 61 D15 -0.12585 0.00600 0.000001000.00000 62 D16 -0.11516 0.01084 0.000001000.00000 63 D17 0.08841 0.01349 0.000001000.00000 64 D18 0.10528 0.00057 0.000001000.00000 65 D19 0.11597 0.00541 0.000001000.00000 66 D20 0.05388 0.07327 0.000001000.00000 67 D21 -0.04407 -0.00847 0.000001000.00000 68 D22 0.07498 -0.01809 0.000001000.00000 69 D23 -0.02297 -0.09983 0.000001000.00000 70 D24 -0.04769 0.15773 0.000001000.00000 71 D25 -0.14564 0.07599 0.000001000.00000 72 D26 -0.29148 -0.15909 0.000001000.00000 73 D27 -0.12930 0.13396 0.000001000.00000 74 D28 -0.18323 -0.08328 0.000001000.00000 75 D29 -0.02105 0.20977 0.000001000.00000 76 D30 -0.05388 -0.01636 0.000001000.00000 77 D31 0.04407 -0.10222 0.000001000.00000 78 D32 0.00972 -0.00141 0.000001000.00000 79 D33 0.14253 -0.00922 0.000001000.00000 80 D34 -0.08839 -0.03144 0.000001000.00000 81 D35 -0.00717 -0.01576 0.000001000.00000 82 D36 0.12564 -0.02357 0.000001000.00000 83 D37 -0.10528 -0.04579 0.000001000.00000 84 D38 -0.01783 -0.01433 0.000001000.00000 85 D39 0.11498 -0.02214 0.000001000.00000 86 D40 -0.11595 -0.04436 0.000001000.00000 87 D41 -0.11669 -0.00245 0.000001000.00000 88 D42 -0.00844 0.07336 0.000001000.00000 RFO step: Lambda0=1.179434502D-06 Lambda=-1.85696634D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130578 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60975 0.00011 0.00000 0.00079 0.00079 2.61054 R2 2.02990 0.00004 0.00000 0.00016 0.00016 2.03006 R3 2.02943 -0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.61092 0.00002 0.00000 -0.00046 -0.00046 2.61046 R5 2.03397 0.00002 0.00000 0.00006 0.00006 2.03403 R6 4.04437 -0.00021 0.00000 0.00002 0.00002 4.04439 R7 2.03017 -0.00004 0.00000 -0.00011 -0.00011 2.03006 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.61078 0.00013 0.00000 -0.00019 -0.00019 2.61060 R10 2.02997 0.00002 0.00000 0.00005 0.00005 2.03003 R11 2.02934 0.00004 0.00000 0.00008 0.00008 2.02942 R12 2.61008 -0.00018 0.00000 0.00028 0.00028 2.61036 R13 2.03409 -0.00001 0.00000 -0.00002 -0.00002 2.03407 R14 2.03008 -0.00003 0.00000 -0.00002 -0.00002 2.03006 R15 2.02936 0.00000 0.00000 0.00006 0.00006 2.02942 R16 4.04769 0.00014 0.00000 -0.00388 -0.00388 4.04381 A1 2.07441 0.00002 0.00000 -0.00001 -0.00001 2.07440 A2 2.08849 0.00001 0.00000 -0.00040 -0.00040 2.08809 A3 2.00190 -0.00001 0.00000 -0.00035 -0.00035 2.00155 A4 2.12364 -0.00003 0.00000 -0.00016 -0.00016 2.12348 A5 2.05001 0.00006 0.00000 -0.00006 -0.00006 2.04995 A6 2.05028 -0.00003 0.00000 -0.00050 -0.00050 2.04977 A7 1.80448 0.00002 0.00000 -0.00009 -0.00009 1.80439 A8 2.07435 -0.00003 0.00000 -0.00010 -0.00010 2.07425 A9 2.08843 -0.00001 0.00000 0.00006 0.00006 2.08849 A10 1.59618 -0.00002 0.00000 -0.00071 -0.00071 1.59547 A11 1.76343 0.00002 0.00000 0.00006 0.00006 1.76349 A12 2.00110 0.00003 0.00000 0.00042 0.00042 2.00151 A13 1.80378 0.00009 0.00000 0.00071 0.00071 1.80449 A14 1.59492 0.00002 0.00000 -0.00002 -0.00002 1.59490 A15 1.76499 -0.00006 0.00000 -0.00068 -0.00068 1.76431 A16 2.07467 -0.00001 0.00000 -0.00003 -0.00003 2.07463 A17 2.08776 -0.00002 0.00000 0.00008 0.00008 2.08784 A18 2.00170 0.00000 0.00000 -0.00008 -0.00008 2.00162 A19 2.12468 -0.00009 0.00000 -0.00074 -0.00074 2.12393 A20 2.04936 0.00006 0.00000 0.00042 0.00042 2.04978 A21 2.04991 0.00001 0.00000 -0.00011 -0.00011 2.04980 A22 2.07418 0.00004 0.00000 -0.00002 -0.00002 2.07417 A23 2.08843 0.00000 0.00000 -0.00035 -0.00036 2.08807 A24 2.00252 -0.00003 0.00000 -0.00087 -0.00087 2.00165 A25 1.80419 -0.00005 0.00000 0.00049 0.00049 1.80468 A26 1.59356 0.00000 0.00000 0.00134 0.00134 1.59490 A27 1.76448 0.00000 0.00000 -0.00029 -0.00029 1.76419 A28 1.80294 0.00004 0.00000 0.00150 0.00150 1.80444 A29 1.59464 -0.00004 0.00000 0.00045 0.00045 1.59509 A30 1.76413 -0.00003 0.00000 0.00041 0.00041 1.76454 D1 -0.60014 0.00001 0.00000 -0.00127 -0.00127 -0.60141 D2 2.91374 0.00004 0.00000 0.00100 0.00100 2.91474 D3 3.07137 -0.00004 0.00000 0.00040 0.00040 3.07177 D4 0.30206 -0.00001 0.00000 0.00267 0.00267 0.30473 D5 -1.13263 0.00003 0.00000 0.00180 0.00180 -1.13083 D6 0.59979 0.00000 0.00000 0.00087 0.00087 0.60066 D7 -3.07385 0.00000 0.00000 0.00176 0.00176 -3.07208 D8 1.63662 0.00002 0.00000 -0.00038 -0.00038 1.63624 D9 -2.91414 -0.00001 0.00000 -0.00131 -0.00131 -2.91545 D10 -0.30460 -0.00001 0.00000 -0.00042 -0.00042 -0.30502 D11 0.00373 -0.00004 0.00000 -0.00206 -0.00206 0.00167 D12 2.10054 -0.00002 0.00000 -0.00198 -0.00198 2.09856 D13 -2.16673 -0.00002 0.00000 -0.00215 -0.00215 -2.16888 D14 -2.09324 0.00000 0.00000 -0.00173 -0.00173 -2.09497 D15 0.00357 0.00001 0.00000 -0.00165 -0.00165 0.00192 D16 2.01948 0.00001 0.00000 -0.00182 -0.00182 2.01766 D17 2.17455 -0.00003 0.00000 -0.00200 -0.00200 2.17255 D18 -2.01182 -0.00002 0.00000 -0.00193 -0.00193 -2.01375 D19 0.00409 -0.00002 0.00000 -0.00209 -0.00209 0.00200 D20 1.12991 0.00002 0.00000 -0.00077 -0.00077 1.12914 D21 -1.63935 0.00005 0.00000 0.00054 0.00054 -1.63881 D22 -0.60071 -0.00006 0.00000 -0.00116 -0.00116 -0.60186 D23 2.91322 -0.00002 0.00000 0.00016 0.00016 2.91338 D24 3.07225 -0.00001 0.00000 -0.00108 -0.00108 3.07117 D25 0.30300 0.00003 0.00000 0.00023 0.00023 0.30323 D26 0.59668 0.00005 0.00000 0.00390 0.00390 0.60058 D27 -3.07395 0.00007 0.00000 0.00109 0.00109 -3.07287 D28 -2.91736 0.00002 0.00000 0.00269 0.00269 -2.91467 D29 -0.30481 0.00004 0.00000 -0.00012 -0.00012 -0.30493 D30 1.12902 -0.00001 0.00000 0.00061 0.00061 1.12963 D31 -1.64028 0.00002 0.00000 0.00288 0.00288 -1.63741 D32 0.00309 0.00001 0.00000 -0.00201 -0.00202 0.00108 D33 -2.09300 -0.00003 0.00000 -0.00237 -0.00237 -2.09538 D34 2.17360 0.00001 0.00000 -0.00163 -0.00163 2.17196 D35 2.09932 0.00003 0.00000 -0.00156 -0.00156 2.09775 D36 0.00322 -0.00001 0.00000 -0.00192 -0.00192 0.00130 D37 -2.01337 0.00003 0.00000 -0.00118 -0.00118 -2.01455 D38 -2.16812 0.00002 0.00000 -0.00165 -0.00165 -2.16977 D39 2.01897 -0.00002 0.00000 -0.00201 -0.00201 2.01696 D40 0.00238 0.00002 0.00000 -0.00127 -0.00127 0.00111 D41 -1.13295 0.00006 0.00000 0.00248 0.00248 -1.13047 D42 1.63620 0.00003 0.00000 0.00127 0.00127 1.63747 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004493 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-3.386511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203354 2.719668 0.057146 2 6 0 -0.462153 1.509500 0.088149 3 6 0 0.218344 0.307352 0.084544 4 6 0 1.185468 0.291272 -1.824610 5 6 0 0.795809 1.489659 -2.390726 6 6 0 1.172600 2.703906 -1.850590 7 1 0 2.139184 2.788363 -1.389476 8 1 0 0.799244 3.614812 -2.279732 9 1 0 -0.070715 1.478177 -3.029164 10 1 0 2.153219 0.226212 -1.362845 11 1 0 0.820501 -0.632383 -2.233228 12 1 0 1.162539 0.244744 0.593089 13 1 0 -0.331326 -0.614384 0.044416 14 1 0 -1.488811 1.499343 -0.234997 15 1 0 1.146298 2.805901 0.564547 16 1 0 -0.358085 3.633103 -0.004127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.412518 1.381394 0.000000 4 C 3.225316 2.803102 2.140201 0.000000 5 C 2.802857 2.779871 2.803262 1.381468 0.000000 6 C 2.139893 2.803164 3.224720 2.412808 1.381345 7 H 2.417617 3.253586 3.466667 2.708206 2.119857 8 H 2.572424 3.410325 4.106889 3.376718 2.128053 9 H 3.337923 3.141950 3.339096 2.106582 1.076382 10 H 3.469247 3.254594 2.417698 1.074244 2.120236 11 H 4.106450 3.409055 2.572501 1.073922 2.128022 12 H 2.707863 2.119952 1.074264 2.418256 3.253838 13 H 3.376677 2.128359 1.073939 2.571796 3.409889 14 H 2.106647 1.076361 2.106496 3.337375 3.141138 15 H 1.074260 2.120076 2.708182 3.468857 3.254071 16 H 1.073933 2.128152 3.376500 4.106647 3.409059 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.073922 1.808594 0.000000 9 H 2.106486 3.047756 2.425631 0.000000 10 H 2.708962 2.562328 3.762518 3.047937 0.000000 11 H 3.376567 3.761960 4.247503 2.425334 1.808559 12 H 3.466864 3.369629 4.443247 4.020322 2.192594 13 H 4.106566 4.442764 4.956405 3.727415 2.976566 14 H 3.338296 4.019545 3.727109 3.133499 4.019612 15 H 2.417433 2.191880 2.977366 4.019793 3.373948 16 H 2.572126 2.978109 2.553061 3.725203 4.445185 11 12 13 14 15 11 H 0.000000 12 H 2.978994 0.000000 13 H 2.552389 1.808528 0.000000 14 H 3.724259 3.047852 2.426044 0.000000 15 H 4.444714 2.561368 3.761949 3.047976 0.000000 16 H 4.955030 3.761641 4.247848 2.425854 1.808541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070461 -1.206044 0.177696 2 6 0 1.389947 0.000656 -0.414056 3 6 0 1.069683 1.206474 0.178972 4 6 0 -1.070518 1.206190 0.177706 5 6 0 -1.389924 -0.000737 -0.413699 6 6 0 -1.069432 -1.206617 0.178967 7 1 0 -1.094873 -1.280400 1.250392 8 1 0 -1.276260 -2.124433 -0.338859 9 1 0 -1.567327 -0.001386 -1.475361 10 1 0 -1.097047 1.281927 1.248949 11 1 0 -1.276853 2.123068 -0.341975 12 1 0 1.095546 1.280160 1.250394 13 1 0 1.275533 2.124602 -0.338725 14 1 0 1.566170 0.001381 -1.475893 15 1 0 1.097007 -1.281207 1.248995 16 1 0 1.276800 -2.123245 -0.341435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352689 3.7584185 2.3801352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8323136354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802269 A.U. after 10 cycles Convg = 0.5748D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030482 0.000088989 0.000004821 2 6 0.000028752 -0.000050067 -0.000129884 3 6 0.000018022 -0.000066633 0.000020501 4 6 0.000006456 0.000026933 -0.000008740 5 6 -0.000079121 -0.000123240 0.000005262 6 6 0.000083764 0.000061533 0.000039201 7 1 -0.000001572 0.000018350 -0.000010866 8 1 -0.000027417 0.000016175 0.000030880 9 1 0.000010374 -0.000002415 -0.000010059 10 1 -0.000003574 0.000017392 0.000007662 11 1 0.000003797 -0.000019364 0.000004153 12 1 0.000000156 -0.000000553 -0.000011113 13 1 -0.000024055 0.000021178 -0.000001358 14 1 -0.000025172 0.000014461 0.000055554 15 1 -0.000019160 -0.000006909 0.000014095 16 1 -0.000001731 0.000004169 -0.000010110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129884 RMS 0.000040352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120910 RMS 0.000019627 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04300 0.00242 0.01391 0.01794 0.02126 Eigenvalues --- 0.02535 0.03759 0.04515 0.04905 0.05674 Eigenvalues --- 0.06182 0.06256 0.06378 0.06657 0.07278 Eigenvalues --- 0.07913 0.08208 0.08282 0.08659 0.08934 Eigenvalues --- 0.09960 0.11365 0.13864 0.14884 0.15078 Eigenvalues --- 0.15122 0.19225 0.22030 0.37212 0.37223 Eigenvalues --- 0.37230 0.37230 0.37231 0.37235 0.37238 Eigenvalues --- 0.37242 0.37244 0.37280 0.40866 0.43074 Eigenvalues --- 0.43426 0.457921000.000001000.000001000.00000 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: R16 R6 D29 D1 D9 1 0.62548 -0.40539 0.20619 0.17042 0.16882 D4 D24 D27 A26 A10 1 -0.15394 0.14943 0.14236 -0.13528 0.13240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04453 -0.10752 -0.00002 -0.04300 2 R2 0.00200 -0.00208 -0.00002 0.00242 3 R3 0.00241 -0.00426 -0.00001 0.01391 4 R4 -0.03089 0.10611 -0.00001 0.01794 5 R5 0.00000 0.00021 0.00001 0.02126 6 R6 0.33361 -0.40539 0.00001 0.02535 7 R7 -0.00225 0.00196 -0.00003 0.03759 8 R8 -0.00215 0.00100 -0.00002 0.04515 9 R9 -0.04456 0.09928 0.00000 0.04905 10 R10 -0.00200 0.00280 -0.00002 0.05674 11 R11 -0.00241 0.00266 -0.00001 0.06182 12 R12 0.03091 -0.11026 -0.00002 0.06256 13 R13 0.00000 0.00123 0.00001 0.06378 14 R14 0.00225 -0.00522 0.00000 0.06657 15 R15 0.00215 -0.00309 0.00001 0.07278 16 R16 -0.33359 0.62548 0.00001 0.07913 17 A1 -0.02553 0.04243 0.00001 0.08208 18 A2 -0.02807 0.05170 -0.00001 0.08282 19 A3 -0.00530 0.03060 0.00004 0.08659 20 A4 -0.03406 0.00472 -0.00002 0.08934 21 A5 -0.02563 0.02093 0.00005 0.09960 22 A6 0.02523 -0.00572 0.00001 0.11365 23 A7 -0.00392 0.08325 -0.00003 0.13864 24 A8 0.09424 -0.04053 0.00002 0.14884 25 A9 0.10928 -0.03953 0.00000 0.15078 26 A10 0.12305 0.13240 -0.00002 0.15122 27 A11 -0.04972 -0.01801 0.00000 0.19225 28 A12 -0.24673 -0.01953 0.00004 0.22030 29 A13 -0.12056 0.06418 0.00000 0.37212 30 A14 0.03571 0.05863 0.00000 0.37223 31 A15 -0.02428 0.05421 0.00001 0.37230 32 A16 0.02550 -0.03393 0.00000 0.37230 33 A17 0.02806 -0.03845 -0.00001 0.37231 34 A18 0.00530 -0.01790 0.00001 0.37235 35 A19 0.03404 0.03931 0.00001 0.37238 36 A20 0.02553 -0.01970 0.00000 0.37242 37 A21 -0.02520 0.00313 -0.00001 0.37244 38 A22 -0.09425 0.05077 0.00000 0.37280 39 A23 -0.10928 0.03600 -0.00001 0.40866 40 A24 0.24673 0.04002 -0.00010 0.43074 41 A25 0.12060 -0.10091 0.00000 0.43426 42 A26 -0.03567 -0.13528 0.00010 0.45792 43 A27 0.02420 -0.00996 0.000001000.00000 44 A28 0.00387 -0.11898 0.000001000.00000 45 A29 -0.12292 -0.06798 0.000001000.00000 46 A30 0.04974 -0.05707 0.000001000.00000 47 D1 -0.07491 0.17042 0.000001000.00000 48 D2 0.02295 0.11174 0.000001000.00000 49 D3 0.04779 -0.09526 0.000001000.00000 50 D4 0.14565 -0.15394 0.000001000.00000 51 D5 0.11658 -0.08892 0.000001000.00000 52 D6 0.29162 0.10471 0.000001000.00000 53 D7 0.12920 -0.10620 0.000001000.00000 54 D8 0.00836 -0.02480 0.000001000.00000 55 D9 0.18339 0.16882 0.000001000.00000 56 D10 0.02097 -0.04208 0.000001000.00000 57 D11 -0.00957 0.04792 0.000001000.00000 58 D12 0.00729 0.04021 0.000001000.00000 59 D13 0.01797 0.04176 0.000001000.00000 60 D14 -0.14266 0.03794 0.000001000.00000 61 D15 -0.12580 0.03023 0.000001000.00000 62 D16 -0.11512 0.03178 0.000001000.00000 63 D17 0.08841 0.02997 0.000001000.00000 64 D18 0.10527 0.02225 0.000001000.00000 65 D19 0.11595 0.02380 0.000001000.00000 66 D20 0.05386 0.05515 0.000001000.00000 67 D21 -0.04403 -0.01333 0.000001000.00000 68 D22 0.07496 -0.04165 0.000001000.00000 69 D23 -0.02294 -0.11013 0.000001000.00000 70 D24 -0.04773 0.14943 0.000001000.00000 71 D25 -0.14562 0.08095 0.000001000.00000 72 D26 -0.29152 -0.13020 0.000001000.00000 73 D27 -0.12918 0.14236 0.000001000.00000 74 D28 -0.18329 -0.06637 0.000001000.00000 75 D29 -0.02095 0.20619 0.000001000.00000 76 D30 -0.05378 -0.03656 0.000001000.00000 77 D31 0.04407 -0.09524 0.000001000.00000 78 D32 0.00960 0.01682 0.000001000.00000 79 D33 0.14265 0.00338 0.000001000.00000 80 D34 -0.08838 -0.01524 0.000001000.00000 81 D35 -0.00726 0.00508 0.000001000.00000 82 D36 0.12578 -0.00835 0.000001000.00000 83 D37 -0.10525 -0.02698 0.000001000.00000 84 D38 -0.01794 0.00438 0.000001000.00000 85 D39 0.11510 -0.00905 0.000001000.00000 86 D40 -0.11593 -0.02768 0.000001000.00000 87 D41 -0.11664 0.00477 0.000001000.00000 88 D42 -0.00842 0.06860 0.000001000.00000 RFO step: Lambda0=1.179603281D-08 Lambda=-3.96333456D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113405 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00007 0.00000 0.00001 0.00001 2.61055 R2 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R3 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R4 2.61046 0.00003 0.00000 0.00021 0.00021 2.61066 R5 2.03403 0.00001 0.00000 0.00003 0.00003 2.03406 R6 4.04439 -0.00002 0.00000 -0.00046 -0.00046 4.04393 R7 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R8 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02943 R9 2.61060 -0.00002 0.00000 0.00000 0.00000 2.61059 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R12 2.61036 0.00012 0.00000 0.00034 0.00034 2.61070 R13 2.03407 0.00000 0.00000 0.00000 0.00000 2.03406 R14 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03003 R15 2.02942 0.00001 0.00000 0.00004 0.00004 2.02946 R16 4.04381 -0.00004 0.00000 0.00029 0.00029 4.04410 A1 2.07440 -0.00001 0.00000 -0.00005 -0.00005 2.07435 A2 2.08809 0.00000 0.00000 0.00018 0.00018 2.08826 A3 2.00155 0.00000 0.00000 0.00002 0.00002 2.00157 A4 2.12348 0.00003 0.00000 0.00027 0.00027 2.12376 A5 2.04995 -0.00002 0.00000 -0.00011 -0.00011 2.04985 A6 2.04977 0.00000 0.00000 0.00007 0.00007 2.04984 A7 1.80439 -0.00001 0.00000 -0.00008 -0.00008 1.80430 A8 2.07425 0.00000 0.00000 0.00019 0.00019 2.07444 A9 2.08849 -0.00001 0.00000 -0.00036 -0.00036 2.08812 A10 1.59547 0.00000 0.00000 0.00014 0.00014 1.59561 A11 1.76349 0.00001 0.00000 0.00036 0.00036 1.76385 A12 2.00151 0.00001 0.00000 -0.00001 -0.00001 2.00150 A13 1.80449 -0.00001 0.00000 -0.00013 -0.00013 1.80436 A14 1.59490 0.00000 0.00000 0.00010 0.00010 1.59499 A15 1.76431 0.00000 0.00000 0.00006 0.00006 1.76437 A16 2.07463 0.00000 0.00000 -0.00034 -0.00034 2.07429 A17 2.08784 0.00000 0.00000 0.00030 0.00030 2.08814 A18 2.00162 0.00000 0.00000 0.00002 0.00002 2.00164 A19 2.12393 0.00001 0.00000 0.00023 0.00023 2.12416 A20 2.04978 -0.00001 0.00000 -0.00013 -0.00013 2.04965 A21 2.04980 0.00000 0.00000 0.00003 0.00003 2.04983 A22 2.07417 0.00001 0.00000 0.00028 0.00028 2.07444 A23 2.08807 0.00001 0.00000 0.00002 0.00002 2.08809 A24 2.00165 -0.00001 0.00000 -0.00011 -0.00011 2.00154 A25 1.80468 -0.00002 0.00000 -0.00050 -0.00050 1.80418 A26 1.59490 0.00001 0.00000 0.00063 0.00063 1.59553 A27 1.76419 0.00001 0.00000 -0.00037 -0.00037 1.76382 A28 1.80444 -0.00001 0.00000 -0.00002 -0.00002 1.80442 A29 1.59509 0.00002 0.00000 -0.00038 -0.00038 1.59471 A30 1.76454 -0.00003 0.00000 0.00002 0.00002 1.76456 D1 -0.60141 0.00000 0.00000 0.00080 0.00080 -0.60061 D2 2.91474 -0.00003 0.00000 0.00009 0.00009 2.91483 D3 3.07177 0.00001 0.00000 0.00050 0.00050 3.07226 D4 0.30473 -0.00003 0.00000 -0.00021 -0.00021 0.30452 D5 -1.13083 -0.00002 0.00000 0.00027 0.00027 -1.13057 D6 0.60066 -0.00002 0.00000 0.00044 0.00044 0.60110 D7 -3.07208 -0.00002 0.00000 0.00005 0.00005 -3.07204 D8 1.63624 0.00001 0.00000 0.00094 0.00094 1.63718 D9 -2.91545 0.00001 0.00000 0.00112 0.00112 -2.91434 D10 -0.30502 0.00001 0.00000 0.00072 0.00072 -0.30429 D11 0.00167 -0.00001 0.00000 -0.00165 -0.00165 0.00003 D12 2.09856 -0.00001 0.00000 -0.00200 -0.00200 2.09657 D13 -2.16888 -0.00001 0.00000 -0.00195 -0.00195 -2.17083 D14 -2.09497 -0.00001 0.00000 -0.00187 -0.00187 -2.09684 D15 0.00192 -0.00001 0.00000 -0.00222 -0.00222 -0.00030 D16 2.01766 0.00000 0.00000 -0.00217 -0.00217 2.01550 D17 2.17255 -0.00002 0.00000 -0.00193 -0.00193 2.17062 D18 -2.01375 -0.00002 0.00000 -0.00228 -0.00228 -2.01603 D19 0.00200 -0.00002 0.00000 -0.00223 -0.00223 -0.00024 D20 1.12914 0.00001 0.00000 0.00084 0.00084 1.12998 D21 -1.63881 0.00000 0.00000 0.00046 0.00046 -1.63835 D22 -0.60186 0.00001 0.00000 0.00092 0.00092 -0.60094 D23 2.91338 0.00000 0.00000 0.00054 0.00054 2.91392 D24 3.07117 0.00000 0.00000 0.00097 0.00097 3.07214 D25 0.30323 -0.00001 0.00000 0.00058 0.00058 0.30381 D26 0.60058 0.00000 0.00000 0.00043 0.00043 0.60101 D27 -3.07287 0.00002 0.00000 0.00079 0.00079 -3.07208 D28 -2.91467 0.00001 0.00000 0.00079 0.00079 -2.91388 D29 -0.30493 0.00003 0.00000 0.00114 0.00114 -0.30379 D30 1.12963 0.00001 0.00000 0.00123 0.00123 1.13085 D31 -1.63741 -0.00003 0.00000 0.00052 0.00052 -1.63689 D32 0.00108 0.00000 0.00000 -0.00182 -0.00182 -0.00074 D33 -2.09538 -0.00001 0.00000 -0.00200 -0.00199 -2.09737 D34 2.17196 0.00000 0.00000 -0.00180 -0.00180 2.17016 D35 2.09775 0.00000 0.00000 -0.00177 -0.00177 2.09598 D36 0.00130 -0.00001 0.00000 -0.00195 -0.00195 -0.00065 D37 -2.01455 0.00000 0.00000 -0.00175 -0.00175 -2.01630 D38 -2.16977 0.00000 0.00000 -0.00166 -0.00166 -2.17143 D39 2.01696 -0.00001 0.00000 -0.00183 -0.00183 2.01513 D40 0.00111 0.00000 0.00000 -0.00164 -0.00164 -0.00053 D41 -1.13047 -0.00002 0.00000 0.00080 0.00080 -1.12966 D42 1.63747 -0.00001 0.00000 0.00115 0.00115 1.63863 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003510 0.001800 NO RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-1.921462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204211 2.719619 0.057588 2 6 0 -0.461890 1.509755 0.087853 3 6 0 0.217759 0.307001 0.084132 4 6 0 1.186004 0.291285 -1.824182 5 6 0 0.795709 1.489308 -2.390629 6 6 0 1.171918 2.704210 -1.851102 7 1 0 2.138612 2.789865 -1.390485 8 1 0 0.797386 3.614684 -2.280193 9 1 0 -0.070705 1.477014 -3.029198 10 1 0 2.153576 0.227413 -1.361870 11 1 0 0.822265 -0.632880 -2.232787 12 1 0 1.161476 0.243200 0.593371 13 1 0 -0.332911 -0.614095 0.043373 14 1 0 -1.488618 1.500445 -0.235154 15 1 0 1.147298 2.804954 0.564827 16 1 0 -0.356620 3.633466 -0.003146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381441 0.000000 3 C 2.412802 1.381504 0.000000 4 C 3.225180 2.802873 2.139955 0.000000 5 C 2.803088 2.779360 2.802912 1.381467 0.000000 6 C 2.140045 2.802784 3.225238 2.413117 1.381525 7 H 2.417386 3.253732 3.468253 2.708959 2.120171 8 H 2.572590 3.409420 4.106916 3.376974 2.128244 9 H 3.338846 3.141672 3.338407 2.106498 1.076380 10 H 3.467849 3.253730 2.417569 1.074248 2.120030 11 H 4.106953 3.409590 2.572337 1.073939 2.128216 12 H 2.708518 2.120148 1.074243 2.418156 3.254355 13 H 3.376737 2.128227 1.073927 2.571882 3.409172 14 H 2.106598 1.076378 2.106650 3.337766 3.140756 15 H 1.074237 2.120031 2.708298 3.468054 3.254114 16 H 1.073935 2.128265 3.376818 4.106828 3.409597 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.073944 1.808533 0.000000 9 H 2.106664 3.047956 2.425742 0.000000 10 H 2.708787 2.562656 3.762469 3.047771 0.000000 11 H 3.376998 3.762636 4.247902 2.425556 1.808587 12 H 3.468736 3.372830 4.444866 4.020395 2.192596 13 H 4.106665 4.444246 4.955714 3.725880 2.977492 14 H 3.337483 4.019227 3.725319 3.133322 4.019412 15 H 2.418154 2.192299 2.978630 4.020444 3.371717 16 H 2.571942 2.977004 2.552847 3.726798 4.443919 11 12 13 14 15 11 H 0.000000 12 H 2.978213 0.000000 13 H 2.552584 1.808493 0.000000 14 H 3.725828 3.047969 2.425802 0.000000 15 H 4.444209 2.561952 3.762025 3.047911 0.000000 16 H 4.956085 3.762227 4.247882 2.425907 1.808534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070270 1.206240 0.178472 2 6 0 -1.389557 -0.000101 -0.414129 3 6 0 -1.069893 -1.206562 0.178171 4 6 0 1.070062 -1.206387 0.178534 5 6 0 1.389803 0.000092 -0.413602 6 6 0 1.069775 1.206730 0.178189 7 1 0 1.095592 1.281753 1.249500 8 1 0 1.276285 2.124055 -0.340680 9 1 0 1.567503 -0.000151 -1.475213 10 1 0 1.095874 -1.280902 1.249884 11 1 0 1.276810 -2.123847 -0.339989 12 1 0 -1.096722 -1.281397 1.249468 13 1 0 -1.275774 -2.124015 -0.340684 14 1 0 -1.565819 0.000014 -1.475977 15 1 0 -1.096707 1.280555 1.249809 16 1 0 -1.276562 2.123867 -0.339930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344108 3.7589613 2.3801095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8283398397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802373 A.U. after 13 cycles Convg = 0.4835D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035618 -0.000009288 -0.000001694 2 6 0.000026825 -0.000017513 0.000001567 3 6 -0.000040619 0.000020158 -0.000013150 4 6 0.000048558 0.000069569 0.000051206 5 6 -0.000011979 0.000050316 -0.000042183 6 6 0.000032444 -0.000109683 -0.000008473 7 1 0.000010505 -0.000009610 -0.000009682 8 1 -0.000021915 -0.000012161 0.000014091 9 1 -0.000000796 0.000017522 0.000000697 10 1 0.000006123 -0.000009803 0.000000343 11 1 -0.000013410 0.000009727 0.000007857 12 1 0.000015583 0.000015241 -0.000012386 13 1 -0.000015829 0.000000062 -0.000003474 14 1 -0.000001880 -0.000000864 0.000027583 15 1 0.000015475 -0.000003106 -0.000004675 16 1 -0.000013467 -0.000010567 -0.000007629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109683 RMS 0.000027471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105022 RMS 0.000019368 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04669 0.00165 0.01466 0.01731 0.02121 Eigenvalues --- 0.02563 0.03793 0.04516 0.04886 0.05636 Eigenvalues --- 0.06182 0.06257 0.06396 0.06672 0.07270 Eigenvalues --- 0.07893 0.08209 0.08282 0.08625 0.08912 Eigenvalues --- 0.09901 0.11345 0.13830 0.14849 0.15058 Eigenvalues --- 0.15123 0.19220 0.22081 0.37212 0.37223 Eigenvalues --- 0.37230 0.37230 0.37231 0.37235 0.37238 Eigenvalues --- 0.37242 0.37244 0.37280 0.40864 0.43002 Eigenvalues --- 0.43432 0.458211000.000001000.000001000.00000 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: R16 R6 D29 D9 D1 1 0.61896 -0.42125 0.21189 0.16726 0.16406 D4 D27 D24 A10 A26 1 -0.15457 0.15108 0.14997 0.13303 -0.12914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04447 -0.10687 0.00001 -0.04669 2 R2 0.00200 -0.00267 0.00000 0.00165 3 R3 0.00241 -0.00415 0.00001 0.01466 4 R4 -0.03094 0.10943 0.00000 0.01731 5 R5 0.00000 0.00062 0.00001 0.02121 6 R6 0.33357 -0.42125 0.00000 0.02563 7 R7 -0.00225 0.00158 0.00002 0.03793 8 R8 -0.00215 0.00071 0.00000 0.04516 9 R9 -0.04451 0.10229 -0.00004 0.04886 10 R10 -0.00200 0.00264 -0.00002 0.05636 11 R11 -0.00241 0.00338 -0.00001 0.06182 12 R12 0.03098 -0.10873 0.00001 0.06257 13 R13 0.00000 0.00085 0.00002 0.06396 14 R14 0.00225 -0.00582 0.00002 0.06672 15 R15 0.00215 -0.00249 0.00000 0.07270 16 R16 -0.33359 0.61896 0.00001 0.07893 17 A1 -0.02552 0.04371 0.00000 0.08209 18 A2 -0.02803 0.04985 0.00001 0.08282 19 A3 -0.00530 0.02987 0.00003 0.08625 20 A4 -0.03402 0.00774 0.00002 0.08912 21 A5 -0.02558 0.01792 0.00001 0.09901 22 A6 0.02521 -0.00669 -0.00002 0.11345 23 A7 -0.00385 0.08215 -0.00002 0.13830 24 A8 0.09427 -0.04253 0.00001 0.14849 25 A9 0.10923 -0.04067 0.00003 0.15058 26 A10 0.12293 0.13303 0.00000 0.15123 27 A11 -0.04973 -0.02041 0.00001 0.19220 28 A12 -0.24669 -0.01481 -0.00010 0.22081 29 A13 -0.12060 0.06984 0.00000 0.37212 30 A14 0.03570 0.05589 0.00000 0.37223 31 A15 -0.02424 0.05414 -0.00001 0.37230 32 A16 0.02546 -0.03473 0.00000 0.37230 33 A17 0.02812 -0.03895 -0.00001 0.37231 34 A18 0.00530 -0.01827 0.00000 0.37235 35 A19 0.03399 0.03697 -0.00001 0.37238 36 A20 0.02552 -0.01835 0.00000 0.37242 37 A21 -0.02518 0.00298 0.00001 0.37244 38 A22 -0.09429 0.05557 0.00000 0.37280 39 A23 -0.10925 0.03818 0.00002 0.40864 40 A24 0.24676 0.03345 0.00005 0.43002 41 A25 0.12061 -0.10230 0.00004 0.43432 42 A26 -0.03569 -0.12914 -0.00011 0.45821 43 A27 0.02421 -0.01180 0.000001000.00000 44 A28 0.00389 -0.11634 0.000001000.00000 45 A29 -0.12296 -0.06901 0.000001000.00000 46 A30 0.04968 -0.06022 0.000001000.00000 47 D1 -0.07495 0.16406 0.000001000.00000 48 D2 0.02295 0.10839 0.000001000.00000 49 D3 0.04777 -0.09889 0.000001000.00000 50 D4 0.14566 -0.15457 0.000001000.00000 51 D5 0.11664 -0.08652 0.000001000.00000 52 D6 0.29160 0.10657 0.000001000.00000 53 D7 0.12925 -0.09948 0.000001000.00000 54 D8 0.00840 -0.02583 0.000001000.00000 55 D9 0.18336 0.16726 0.000001000.00000 56 D10 0.02101 -0.03879 0.000001000.00000 57 D11 -0.00950 0.04309 0.000001000.00000 58 D12 0.00732 0.03468 0.000001000.00000 59 D13 0.01800 0.03523 0.000001000.00000 60 D14 -0.14260 0.03517 0.000001000.00000 61 D15 -0.12579 0.02676 0.000001000.00000 62 D16 -0.11510 0.02731 0.000001000.00000 63 D17 0.08845 0.02244 0.000001000.00000 64 D18 0.10526 0.01404 0.000001000.00000 65 D19 0.11594 0.01458 0.000001000.00000 66 D20 0.05386 0.05200 0.000001000.00000 67 D21 -0.04405 -0.01314 0.000001000.00000 68 D22 0.07496 -0.04462 0.000001000.00000 69 D23 -0.02295 -0.10976 0.000001000.00000 70 D24 -0.04774 0.14997 0.000001000.00000 71 D25 -0.14565 0.08483 0.000001000.00000 72 D26 -0.29158 -0.12063 0.000001000.00000 73 D27 -0.12915 0.15108 0.000001000.00000 74 D28 -0.18334 -0.05982 0.000001000.00000 75 D29 -0.02091 0.21189 0.000001000.00000 76 D30 -0.05382 -0.03602 0.000001000.00000 77 D31 0.04407 -0.09170 0.000001000.00000 78 D32 0.00953 0.01491 0.000001000.00000 79 D33 0.14259 -0.00373 0.000001000.00000 80 D34 -0.08845 -0.01503 0.000001000.00000 81 D35 -0.00727 0.00603 0.000001000.00000 82 D36 0.12579 -0.01260 0.000001000.00000 83 D37 -0.10525 -0.02390 0.000001000.00000 84 D38 -0.01794 0.00577 0.000001000.00000 85 D39 0.11512 -0.01286 0.000001000.00000 86 D40 -0.11592 -0.02417 0.000001000.00000 87 D41 -0.11666 0.01246 0.000001000.00000 88 D42 -0.00842 0.07327 0.000001000.00000 RFO step: Lambda0=2.843313345D-09 Lambda=-1.93097007D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034138 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 -0.00004 0.00000 -0.00011 -0.00011 2.61044 R2 2.03001 0.00001 0.00000 0.00002 0.00002 2.03004 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.61066 -0.00006 0.00000 -0.00014 -0.00014 2.61052 R5 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R6 4.04393 0.00000 0.00000 0.00023 0.00023 4.04416 R7 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R8 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.61059 -0.00002 0.00000 -0.00008 -0.00008 2.61051 R10 2.03003 0.00001 0.00000 0.00002 0.00002 2.03005 R11 2.02945 -0.00001 0.00000 -0.00004 -0.00004 2.02941 R12 2.61070 -0.00011 0.00000 -0.00025 -0.00025 2.61045 R13 2.03406 0.00000 0.00000 0.00000 0.00000 2.03406 R14 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R15 2.02946 -0.00001 0.00000 -0.00003 -0.00003 2.02943 R16 4.04410 0.00001 0.00000 0.00010 0.00010 4.04420 A1 2.07435 0.00000 0.00000 -0.00003 -0.00003 2.07432 A2 2.08826 0.00000 0.00000 -0.00007 -0.00007 2.08819 A3 2.00157 0.00001 0.00000 0.00009 0.00009 2.00166 A4 2.12376 -0.00004 0.00000 -0.00006 -0.00006 2.12370 A5 2.04985 0.00002 0.00000 0.00003 0.00003 2.04987 A6 2.04984 0.00002 0.00000 0.00003 0.00003 2.04987 A7 1.80430 0.00001 0.00000 0.00015 0.00015 1.80445 A8 2.07444 0.00000 0.00000 0.00001 0.00001 2.07445 A9 2.08812 -0.00001 0.00000 -0.00004 -0.00004 2.08808 A10 1.59561 -0.00003 0.00000 -0.00043 -0.00043 1.59518 A11 1.76385 0.00001 0.00000 0.00015 0.00015 1.76400 A12 2.00150 0.00001 0.00000 0.00010 0.00010 2.00160 A13 1.80436 0.00002 0.00000 0.00007 0.00007 1.80443 A14 1.59499 0.00000 0.00000 0.00022 0.00022 1.59521 A15 1.76437 -0.00002 0.00000 -0.00038 -0.00038 1.76398 A16 2.07429 0.00001 0.00000 0.00009 0.00009 2.07438 A17 2.08814 -0.00001 0.00000 -0.00005 -0.00005 2.08809 A18 2.00164 0.00000 0.00000 0.00002 0.00002 2.00166 A19 2.12416 -0.00006 0.00000 -0.00034 -0.00034 2.12382 A20 2.04965 0.00004 0.00000 0.00024 0.00024 2.04989 A21 2.04983 0.00001 0.00000 0.00002 0.00002 2.04985 A22 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A23 2.08809 -0.00001 0.00000 -0.00014 -0.00014 2.08796 A24 2.00154 0.00001 0.00000 0.00011 0.00011 2.00165 A25 1.80418 0.00001 0.00000 0.00018 0.00018 1.80436 A26 1.59553 -0.00002 0.00000 -0.00020 -0.00020 1.59532 A27 1.76382 0.00000 0.00000 0.00004 0.00004 1.76386 A28 1.80442 0.00002 0.00000 0.00010 0.00010 1.80452 A29 1.59471 0.00000 0.00000 0.00019 0.00019 1.59491 A30 1.76456 -0.00002 0.00000 -0.00022 -0.00022 1.76434 D1 -0.60061 0.00000 0.00000 -0.00006 -0.00006 -0.60067 D2 2.91483 0.00000 0.00000 -0.00005 -0.00005 2.91478 D3 3.07226 0.00000 0.00000 -0.00006 -0.00006 3.07220 D4 0.30452 0.00000 0.00000 -0.00005 -0.00005 0.30447 D5 -1.13057 0.00002 0.00000 0.00068 0.00068 -1.12989 D6 0.60110 0.00000 0.00000 0.00026 0.00026 0.60136 D7 -3.07204 0.00000 0.00000 0.00041 0.00041 -3.07163 D8 1.63718 0.00002 0.00000 0.00067 0.00067 1.63784 D9 -2.91434 0.00000 0.00000 0.00025 0.00025 -2.91409 D10 -0.30429 0.00000 0.00000 0.00040 0.00040 -0.30389 D11 0.00003 -0.00001 0.00000 -0.00070 -0.00070 -0.00068 D12 2.09657 0.00000 0.00000 -0.00053 -0.00053 2.09604 D13 -2.17083 0.00000 0.00000 -0.00051 -0.00051 -2.17134 D14 -2.09684 0.00000 0.00000 -0.00061 -0.00061 -2.09745 D15 -0.00030 0.00001 0.00000 -0.00044 -0.00044 -0.00074 D16 2.01550 0.00001 0.00000 -0.00042 -0.00042 2.01508 D17 2.17062 -0.00001 0.00000 -0.00063 -0.00063 2.16999 D18 -2.01603 0.00000 0.00000 -0.00046 -0.00046 -2.01648 D19 -0.00024 0.00000 0.00000 -0.00044 -0.00044 -0.00067 D20 1.12998 0.00001 0.00000 0.00036 0.00036 1.13034 D21 -1.63835 0.00002 0.00000 0.00058 0.00058 -1.63777 D22 -0.60094 -0.00001 0.00000 0.00003 0.00003 -0.60091 D23 2.91392 0.00000 0.00000 0.00025 0.00025 2.91417 D24 3.07214 -0.00001 0.00000 -0.00010 -0.00010 3.07204 D25 0.30381 0.00000 0.00000 0.00012 0.00012 0.30393 D26 0.60101 0.00001 0.00000 0.00038 0.00038 0.60139 D27 -3.07208 0.00001 0.00000 0.00035 0.00035 -3.07173 D28 -2.91388 0.00001 0.00000 0.00020 0.00020 -2.91368 D29 -0.30379 0.00001 0.00000 0.00018 0.00018 -0.30361 D30 1.13085 -0.00002 0.00000 -0.00020 -0.00020 1.13065 D31 -1.63689 -0.00002 0.00000 -0.00019 -0.00019 -1.63708 D32 -0.00074 0.00002 0.00000 -0.00019 -0.00019 -0.00093 D33 -2.09737 0.00001 0.00000 -0.00026 -0.00026 -2.09763 D34 2.17016 0.00000 0.00000 -0.00039 -0.00039 2.16977 D35 2.09598 0.00001 0.00000 -0.00025 -0.00025 2.09573 D36 -0.00065 0.00000 0.00000 -0.00032 -0.00032 -0.00097 D37 -2.01630 -0.00001 0.00000 -0.00045 -0.00045 -2.01675 D38 -2.17143 0.00001 0.00000 -0.00020 -0.00020 -2.17163 D39 2.01513 0.00001 0.00000 -0.00027 -0.00027 2.01486 D40 -0.00053 0.00000 0.00000 -0.00040 -0.00040 -0.00092 D41 -1.12966 0.00000 0.00000 0.00009 0.00009 -1.12958 D42 1.63863 -0.00001 0.00000 -0.00009 -0.00009 1.63854 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-9.513225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0742 1.0746 1.0847 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5532 3.2264 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0742 1.0847 1.0734 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0855 1.0746 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0742 1.0847 1.0746 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 1.0734 1.0847 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0739 1.0746 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.2264 1.5532 -DE/DX = 0.0 ! ! A1 A(2,1,15) 118.8513 121.8176 112.8447 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.6487 121.8699 112.7463 -DE/DX = 0.0 ! ! A3 A(15,1,16) 114.6814 116.3123 107.7276 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6822 124.8034 124.8034 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.4476 119.6843 115.5044 -DE/DX = 0.0 ! ! A6 A(3,2,14) 117.4473 115.5044 119.6843 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3789 100.0 64.116 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.8565 112.8447 121.8699 -DE/DX = 0.0 ! ! A9 A(2,3,13) 119.6405 112.7463 121.8176 -DE/DX = 0.0 ! ! A10 A(4,3,12) 91.4217 112.3034 98.0777 -DE/DX = 0.0 ! ! A11 A(4,3,13) 101.0614 111.1921 108.8215 -DE/DX = 0.0 ! ! A12 A(12,3,13) 114.6776 107.7276 116.3123 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3824 100.0 64.116 -DE/DX = 0.0 ! ! A14 A(3,4,10) 91.3862 112.3034 108.8215 -DE/DX = 0.0 ! ! A15 A(3,4,11) 101.0907 111.1921 98.0777 -DE/DX = 0.0 ! ! A16 A(5,4,10) 118.8481 112.8447 121.8176 -DE/DX = 0.0 ! ! A17 A(5,4,11) 119.6416 112.7463 121.8699 -DE/DX = 0.0 ! ! A18 A(10,4,11) 114.6855 107.7276 116.3123 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.7055 124.8034 124.8034 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 117.4362 115.5044 119.6843 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4467 119.6843 115.5044 -DE/DX = 0.0 ! ! A22 A(5,6,7) 118.8568 121.8699 112.8447 -DE/DX = 0.0 ! ! A23 A(5,6,8) 119.639 121.8176 112.7463 -DE/DX = 0.0 ! ! A24 A(7,6,8) 114.68 116.3123 107.7276 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3718 64.116 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,15) 91.4169 108.8215 112.3034 -DE/DX = 0.0 ! ! A27 A(6,1,16) 101.0596 98.0777 111.1921 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3857 64.116 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,7) 91.3704 98.0777 112.3034 -DE/DX = 0.0 ! ! A30 A(1,6,8) 101.1016 108.8215 111.1921 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -34.4127 -1.0796 -4.838 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 167.0073 179.9915 176.1929 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 176.0276 179.1042 -127.175 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 17.4477 0.1752 53.8559 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7767 -114.6637 -95.8674 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 34.4407 4.838 -179.1042 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) -176.0146 127.175 1.0796 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 93.8033 64.3054 83.0616 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) -166.9793 -176.1929 -0.1752 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -17.4346 -53.8559 -179.9915 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0015 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,10) 120.1245 119.8963 116.9827 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -124.3791 -119.305 -121.593 -DE/DX = 0.0 ! ! D14 D(12,3,4,5) -120.14 -119.8963 121.593 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) -0.017 0.0 -121.4244 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 115.4794 120.7987 0.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 124.3671 119.305 -116.9827 -DE/DX = 0.0 ! ! D18 D(13,3,4,10) -115.5098 -120.7987 0.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,11) -0.0135 0.0 121.4244 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7431 114.6637 95.8674 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8703 -64.3054 -83.0616 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -34.4314 -4.838 -1.0796 -DE/DX = 0.0 ! ! D23 D(10,4,5,9) 166.9552 176.1929 179.9915 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 176.0205 -127.175 179.1042 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 17.4071 53.8559 0.1752 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 34.4356 -179.1042 4.838 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) -176.017 1.0796 127.175 -DE/DX = 0.0 ! ! D28 D(9,5,6,7) -166.9531 -0.1752 -176.1929 -DE/DX = 0.0 ! ! D29 D(9,5,6,8) -17.4057 -179.9915 -53.8559 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.793 95.8674 114.6637 -DE/DX = 0.0 ! ! D31 D(6,1,2,14) -93.787 -83.0616 -64.3054 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0426 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,7) -120.1706 121.593 -119.8963 -DE/DX = 0.0 ! ! D34 D(2,1,6,8) 124.3411 -116.9827 119.305 -DE/DX = 0.0 ! ! D35 D(15,1,6,5) 120.0908 116.9827 119.8963 -DE/DX = 0.0 ! ! D36 D(15,1,6,7) -0.0372 -121.4244 0.0 -DE/DX = 0.0 ! ! D37 D(15,1,6,8) -115.5255 0.0 -120.7987 -DE/DX = 0.0 ! ! D38 D(16,1,6,5) -124.4137 -121.593 -119.305 -DE/DX = 0.0 ! ! D39 D(16,1,6,7) 115.4583 0.0 120.7987 -DE/DX = 0.0 ! ! D40 D(16,1,6,8) -0.0301 121.4244 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.725 -95.8674 -114.6637 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8863 83.0616 64.3054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204211 2.719619 0.057588 2 6 0 -0.461890 1.509755 0.087853 3 6 0 0.217759 0.307001 0.084132 4 6 0 1.186004 0.291285 -1.824182 5 6 0 0.795709 1.489308 -2.390629 6 6 0 1.171918 2.704210 -1.851102 7 1 0 2.138612 2.789865 -1.390485 8 1 0 0.797386 3.614684 -2.280193 9 1 0 -0.070705 1.477014 -3.029198 10 1 0 2.153576 0.227413 -1.361870 11 1 0 0.822265 -0.632880 -2.232787 12 1 0 1.161476 0.243200 0.593371 13 1 0 -0.332911 -0.614095 0.043373 14 1 0 -1.488618 1.500445 -0.235154 15 1 0 1.147298 2.804954 0.564827 16 1 0 -0.356620 3.633466 -0.003146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381441 0.000000 3 C 2.412802 1.381504 0.000000 4 C 3.225180 2.802873 2.139955 0.000000 5 C 2.803088 2.779360 2.802912 1.381467 0.000000 6 C 2.140045 2.802784 3.225238 2.413117 1.381525 7 H 2.417386 3.253732 3.468253 2.708959 2.120171 8 H 2.572590 3.409420 4.106916 3.376974 2.128244 9 H 3.338846 3.141672 3.338407 2.106498 1.076380 10 H 3.467849 3.253730 2.417569 1.074248 2.120030 11 H 4.106953 3.409590 2.572337 1.073939 2.128216 12 H 2.708518 2.120148 1.074243 2.418156 3.254355 13 H 3.376737 2.128227 1.073927 2.571882 3.409172 14 H 2.106598 1.076378 2.106650 3.337766 3.140756 15 H 1.074237 2.120031 2.708298 3.468054 3.254114 16 H 1.073935 2.128265 3.376818 4.106828 3.409597 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.073944 1.808533 0.000000 9 H 2.106664 3.047956 2.425742 0.000000 10 H 2.708787 2.562656 3.762469 3.047771 0.000000 11 H 3.376998 3.762636 4.247902 2.425556 1.808587 12 H 3.468736 3.372830 4.444866 4.020395 2.192596 13 H 4.106665 4.444246 4.955714 3.725880 2.977492 14 H 3.337483 4.019227 3.725319 3.133322 4.019412 15 H 2.418154 2.192299 2.978630 4.020444 3.371717 16 H 2.571942 2.977004 2.552847 3.726798 4.443919 11 12 13 14 15 11 H 0.000000 12 H 2.978213 0.000000 13 H 2.552584 1.808493 0.000000 14 H 3.725828 3.047969 2.425802 0.000000 15 H 4.444209 2.561952 3.762025 3.047911 0.000000 16 H 4.956085 3.762227 4.247882 2.425907 1.808534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070270 1.206240 0.178472 2 6 0 -1.389557 -0.000101 -0.414129 3 6 0 -1.069893 -1.206562 0.178171 4 6 0 1.070062 -1.206387 0.178534 5 6 0 1.389803 0.000092 -0.413602 6 6 0 1.069775 1.206730 0.178189 7 1 0 1.095592 1.281753 1.249500 8 1 0 1.276285 2.124055 -0.340680 9 1 0 1.567503 -0.000151 -1.475213 10 1 0 1.095874 -1.280902 1.249884 11 1 0 1.276810 -2.123847 -0.339989 12 1 0 -1.096722 -1.281397 1.249468 13 1 0 -1.275774 -2.124015 -0.340684 14 1 0 -1.565819 0.000014 -1.475977 15 1 0 -1.096707 1.280555 1.249809 16 1 0 -1.276562 2.123867 -0.339930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344108 3.7589613 2.3801095 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03907 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66471 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54066 -0.52284 -0.50446 -0.48521 Alpha occ. eigenvalues -- -0.47659 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17066 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37636 0.38688 Alpha virt. eigenvalues -- 0.38922 0.42532 0.43027 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84097 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00485 1.01017 1.07035 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12987 1.16178 1.18650 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31740 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37353 1.40829 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46673 1.47396 1.61230 1.78582 Alpha virt. eigenvalues -- 1.84861 1.86652 1.97390 2.11064 2.63485 Alpha virt. eigenvalues -- 2.69553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342086 0.439258 -0.105807 -0.019993 -0.032985 0.081143 2 C 0.439258 5.281974 0.439238 -0.033009 -0.086089 -0.033012 3 C -0.105807 0.439238 5.342108 0.081201 -0.033005 -0.020000 4 C -0.019993 -0.033009 0.081201 5.342052 0.439197 -0.105690 5 C -0.032985 -0.086089 -0.033005 0.439197 5.281982 0.439299 6 C 0.081143 -0.033012 -0.020000 -0.105690 0.439299 5.342010 7 H -0.016291 -0.000077 0.000333 0.000911 -0.054289 0.395172 8 H -0.009473 0.000418 0.000120 0.003243 -0.044224 0.392458 9 H 0.000474 -0.000293 0.000475 -0.043504 0.407751 -0.043474 10 H 0.000333 -0.000077 -0.016287 0.395176 -0.054310 0.000911 11 H 0.000120 0.000418 -0.009484 0.392465 -0.044224 0.003243 12 H 0.000905 -0.054288 0.395172 -0.016262 -0.000073 0.000332 13 H 0.003247 -0.044220 0.392450 -0.009498 0.000416 0.000120 14 H -0.043480 0.407750 -0.043473 0.000476 -0.000291 0.000474 15 H 0.395182 -0.054310 0.000906 0.000332 -0.000073 -0.016266 16 H 0.392453 -0.044209 0.003246 0.000120 0.000415 -0.009496 7 8 9 10 11 12 1 C -0.016291 -0.009473 0.000474 0.000333 0.000120 0.000905 2 C -0.000077 0.000418 -0.000293 -0.000077 0.000418 -0.054288 3 C 0.000333 0.000120 0.000475 -0.016287 -0.009484 0.395172 4 C 0.000911 0.003243 -0.043504 0.395176 0.392465 -0.016262 5 C -0.054289 -0.044224 0.407751 -0.054310 -0.044224 -0.000073 6 C 0.395172 0.392458 -0.043474 0.000911 0.003243 0.000332 7 H 0.477441 -0.023495 0.002374 0.001743 -0.000029 -0.000069 8 H -0.023495 0.468346 -0.002370 -0.000029 -0.000058 -0.000004 9 H 0.002374 -0.002370 0.469820 0.002376 -0.002371 -0.000006 10 H 0.001743 -0.000029 0.002376 0.477451 -0.023486 -0.001573 11 H -0.000029 -0.000058 -0.002371 -0.023486 0.468325 0.000226 12 H -0.000069 -0.000004 -0.000006 -0.001573 0.000226 0.477435 13 H -0.000004 -0.000001 -0.000007 0.000226 -0.000081 -0.023497 14 H -0.000006 -0.000007 0.000042 -0.000006 -0.000007 0.002374 15 H -0.001574 0.000227 -0.000006 -0.000069 -0.000004 0.001746 16 H 0.000226 -0.000081 -0.000007 -0.000004 -0.000001 -0.000029 13 14 15 16 1 C 0.003247 -0.043480 0.395182 0.392453 2 C -0.044220 0.407750 -0.054310 -0.044209 3 C 0.392450 -0.043473 0.000906 0.003246 4 C -0.009498 0.000476 0.000332 0.000120 5 C 0.000416 -0.000291 -0.000073 0.000415 6 C 0.000120 0.000474 -0.016266 -0.009496 7 H -0.000004 -0.000006 -0.001574 0.000226 8 H -0.000001 -0.000007 0.000227 -0.000081 9 H -0.000007 0.000042 -0.000006 -0.000007 10 H 0.000226 -0.000006 -0.000069 -0.000004 11 H -0.000081 -0.000007 -0.000004 -0.000001 12 H -0.023497 0.002374 0.001746 -0.000029 13 H 0.468340 -0.002370 -0.000029 -0.000059 14 H -0.002370 0.469769 0.002375 -0.002369 15 H -0.000029 0.002375 0.477453 -0.023492 16 H -0.000059 -0.002369 -0.023492 0.468308 Mulliken atomic charges: 1 1 C -0.427172 2 C -0.219472 3 C -0.427193 4 C -0.427219 5 C -0.219499 6 C -0.427224 7 H 0.217636 8 H 0.214931 9 H 0.208728 10 H 0.217627 11 H 0.214950 12 H 0.217612 13 H 0.214965 14 H 0.208750 15 H 0.217602 16 H 0.214978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005408 2 C -0.010722 3 C 0.005384 4 C 0.005358 5 C -0.010772 6 C 0.005344 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7132 ZZ= -36.1442 XY= -0.0019 XZ= -0.0044 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1805 ZZ= 2.7495 XY= -0.0019 XZ= -0.0044 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= 0.0011 ZZZ= 1.4129 XYY= 0.0009 XXY= -0.0001 XXZ= -2.2438 XZZ= -0.0023 YZZ= -0.0005 YYZ= -1.4196 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1679 YYYY= -307.8038 ZZZZ= -89.1409 XXXY= -0.0124 XXXZ= -0.0298 YYYX= -0.0085 YYYZ= 0.0011 ZZZX= -0.0065 ZZZY= 0.0009 XXYY= -116.4667 XXZZ= -75.9995 YYZZ= -68.2375 XXYZ= -0.0008 YYXZ= -0.0059 ZZXY= 0.0017 N-N= 2.288283398397D+02 E-N=-9.960018314259D+02 KE= 2.312131267257D+02 1|1|UNPC-CHWS-LAP46|FTS|RHF|3-21G|C6H10|RH1909|13-Mar-2012|0||# opt=qs t3 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.20421 11749,2.7196194989,0.057588469|C,-0.4618900292,1.5097546679,0.08785256 32|C,0.217759291,0.3070014913,0.0841317514|C,1.1860036184,0.2912847652 ,-1.8241821271|C,0.7957091407,1.4893078524,-2.3906289223|C,1.171918152 7,2.7042102575,-1.8511020197|H,2.1386116629,2.789865176,-1.3904851596| H,0.7973862632,3.6146841252,-2.2801928423|H,-0.0707049447,1.4770142747 ,-3.0291977256|H,2.1535759659,0.2274129712,-1.3618701139|H,0.822265171 3,-0.6328802629,-2.2327866678|H,1.1614764251,0.2432004247,0.593371203| H,-0.3329111572,-0.6140951193,0.0433725294|H,-1.4886177812,1.500445276 6,-0.2351538362|H,1.1472979252,2.8049540683,0.5648267868|H,-0.35662026 9,3.6334661725,-0.0031460181||Version=IA32W-G09RevB.01|State=1-A|HF=-2 31.6028024|RMSD=4.835e-009|RMSF=2.747e-005|Dipole=0.0555684,0.0006217, 0.0283308|Quadrupole=0.7213563,2.3642593,-3.0856156,0.0195383,2.605012 2,-0.0448939|PG=C01 [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:06:52 2012. 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=1/1,2,3; 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Module 3\boat_ts_guess_qst3.chk Charge = 0 Multiplicity = 1 C,0,0.2042111749,2.7196194989,0.057588469 C,0,-0.4618900292,1.5097546679,0.0878525632 C,0,0.217759291,0.3070014913,0.0841317514 C,0,1.1860036184,0.2912847652,-1.8241821271 C,0,0.7957091407,1.4893078524,-2.3906289223 C,0,1.1719181527,2.7042102575,-1.8511020197 H,0,2.1386116629,2.789865176,-1.3904851596 H,0,0.7973862632,3.6146841252,-2.2801928423 H,0,-0.0707049447,1.4770142747,-3.0291977256 H,0,2.1535759659,0.2274129712,-1.3618701139 H,0,0.8222651713,-0.6328802629,-2.2327866678 H,0,1.1614764251,0.2432004247,0.593371203 H,0,-0.3329111572,-0.6140951193,0.0433725294 H,0,-1.4886177812,1.5004452766,-0.2351538362 H,0,1.1472979252,2.8049540683,0.5648267868 H,0,-0.356620269,3.6334661725,-0.0031460181 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(1,15) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 118.8513 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.6487 calculate D2E/DX2 analytically ! ! A3 A(15,1,16) 114.6814 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6822 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 117.4476 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 117.4473 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3789 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 118.8565 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 119.6405 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 91.4217 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 101.0614 calculate D2E/DX2 analytically ! ! A12 A(12,3,13) 114.6776 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3824 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 91.3862 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 101.0907 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 118.8481 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 119.6416 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 114.6855 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.7055 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4362 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4467 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 118.8568 calculate D2E/DX2 analytically ! ! A23 A(5,6,8) 119.639 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 114.68 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3718 calculate D2E/DX2 analytically ! ! A26 A(6,1,15) 91.4169 calculate D2E/DX2 analytically ! ! A27 A(6,1,16) 101.0596 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3857 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 91.3704 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 101.1016 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -34.4127 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 167.0073 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 176.0276 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 17.4477 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7767 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,12) 34.4407 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,13) -176.0146 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) 93.8033 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,12) -166.9793 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) -17.4346 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0015 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,10) 120.1245 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -124.3791 calculate D2E/DX2 analytically ! ! D14 D(12,3,4,5) -120.14 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,10) -0.017 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 115.4794 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) 124.3671 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,10) -115.5098 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,11) -0.0135 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7431 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8703 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -34.4314 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,9) 166.9552 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 176.0205 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 17.4071 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 34.4356 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,8) -176.017 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,7) -166.9531 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,8) -17.4057 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.793 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,14) -93.787 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0426 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,7) -120.1706 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,8) 124.3411 calculate D2E/DX2 analytically ! ! D35 D(15,1,6,5) 120.0908 calculate D2E/DX2 analytically ! ! D36 D(15,1,6,7) -0.0372 calculate D2E/DX2 analytically ! ! D37 D(15,1,6,8) -115.5255 calculate D2E/DX2 analytically ! ! D38 D(16,1,6,5) -124.4137 calculate D2E/DX2 analytically ! ! D39 D(16,1,6,7) 115.4583 calculate D2E/DX2 analytically ! ! D40 D(16,1,6,8) -0.0301 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.725 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8863 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 0.204211 2.719619 0.057588 2 6 0 -0.461890 1.509755 0.087853 3 6 0 0.217759 0.307001 0.084132 4 6 0 1.186004 0.291285 -1.824182 5 6 0 0.795709 1.489308 -2.390629 6 6 0 1.171918 2.704210 -1.851102 7 1 0 2.138612 2.789865 -1.390485 8 1 0 0.797386 3.614684 -2.280193 9 1 0 -0.070705 1.477014 -3.029198 10 1 0 2.153576 0.227413 -1.361870 11 1 0 0.822265 -0.632880 -2.232787 12 1 0 1.161476 0.243200 0.593371 13 1 0 -0.332911 -0.614095 0.043373 14 1 0 -1.488618 1.500445 -0.235154 15 1 0 1.147298 2.804954 0.564827 16 1 0 -0.356620 3.633466 -0.003146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381441 0.000000 3 C 2.412802 1.381504 0.000000 4 C 3.225180 2.802873 2.139955 0.000000 5 C 2.803088 2.779360 2.802912 1.381467 0.000000 6 C 2.140045 2.802784 3.225238 2.413117 1.381525 7 H 2.417386 3.253732 3.468253 2.708959 2.120171 8 H 2.572590 3.409420 4.106916 3.376974 2.128244 9 H 3.338846 3.141672 3.338407 2.106498 1.076380 10 H 3.467849 3.253730 2.417569 1.074248 2.120030 11 H 4.106953 3.409590 2.572337 1.073939 2.128216 12 H 2.708518 2.120148 1.074243 2.418156 3.254355 13 H 3.376737 2.128227 1.073927 2.571882 3.409172 14 H 2.106598 1.076378 2.106650 3.337766 3.140756 15 H 1.074237 2.120031 2.708298 3.468054 3.254114 16 H 1.073935 2.128265 3.376818 4.106828 3.409597 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.073944 1.808533 0.000000 9 H 2.106664 3.047956 2.425742 0.000000 10 H 2.708787 2.562656 3.762469 3.047771 0.000000 11 H 3.376998 3.762636 4.247902 2.425556 1.808587 12 H 3.468736 3.372830 4.444866 4.020395 2.192596 13 H 4.106665 4.444246 4.955714 3.725880 2.977492 14 H 3.337483 4.019227 3.725319 3.133322 4.019412 15 H 2.418154 2.192299 2.978630 4.020444 3.371717 16 H 2.571942 2.977004 2.552847 3.726798 4.443919 11 12 13 14 15 11 H 0.000000 12 H 2.978213 0.000000 13 H 2.552584 1.808493 0.000000 14 H 3.725828 3.047969 2.425802 0.000000 15 H 4.444209 2.561952 3.762025 3.047911 0.000000 16 H 4.956085 3.762227 4.247882 2.425907 1.808534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070270 1.206240 0.178472 2 6 0 -1.389557 -0.000101 -0.414129 3 6 0 -1.069893 -1.206562 0.178171 4 6 0 1.070062 -1.206387 0.178534 5 6 0 1.389803 0.000092 -0.413602 6 6 0 1.069775 1.206730 0.178189 7 1 0 1.095592 1.281753 1.249500 8 1 0 1.276285 2.124055 -0.340680 9 1 0 1.567503 -0.000151 -1.475213 10 1 0 1.095874 -1.280902 1.249884 11 1 0 1.276810 -2.123847 -0.339989 12 1 0 -1.096722 -1.281397 1.249468 13 1 0 -1.275774 -2.124015 -0.340684 14 1 0 -1.565819 0.000014 -1.475977 15 1 0 -1.096707 1.280555 1.249809 16 1 0 -1.276562 2.123867 -0.339930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344108 3.7589613 2.3801095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8283398397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\Module 3\boat_ts_guess_qst3.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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802373 A.U. after 1 cycles Convg = 0.1659D-08 -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 canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 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= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-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= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.45D-12 3.09D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-14 4.77D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03907 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66471 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54066 -0.52284 -0.50446 -0.48521 Alpha occ. eigenvalues -- -0.47659 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17066 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37636 0.38688 Alpha virt. eigenvalues -- 0.38922 0.42532 0.43027 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84097 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00485 1.01017 1.07035 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12987 1.16178 1.18650 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31740 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37353 1.40829 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46673 1.47396 1.61230 1.78582 Alpha virt. eigenvalues -- 1.84861 1.86652 1.97390 2.11064 2.63485 Alpha virt. eigenvalues -- 2.69553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342086 0.439258 -0.105807 -0.019993 -0.032985 0.081143 2 C 0.439258 5.281974 0.439238 -0.033009 -0.086089 -0.033012 3 C -0.105807 0.439238 5.342108 0.081201 -0.033005 -0.020000 4 C -0.019993 -0.033009 0.081201 5.342052 0.439197 -0.105690 5 C -0.032985 -0.086089 -0.033005 0.439197 5.281983 0.439299 6 C 0.081143 -0.033012 -0.020000 -0.105690 0.439299 5.342010 7 H -0.016291 -0.000077 0.000333 0.000911 -0.054289 0.395172 8 H -0.009473 0.000418 0.000120 0.003243 -0.044224 0.392458 9 H 0.000474 -0.000293 0.000475 -0.043504 0.407751 -0.043474 10 H 0.000333 -0.000077 -0.016287 0.395176 -0.054310 0.000911 11 H 0.000120 0.000418 -0.009484 0.392465 -0.044224 0.003243 12 H 0.000905 -0.054288 0.395172 -0.016262 -0.000073 0.000332 13 H 0.003247 -0.044220 0.392450 -0.009498 0.000416 0.000120 14 H -0.043480 0.407750 -0.043473 0.000476 -0.000291 0.000474 15 H 0.395182 -0.054310 0.000906 0.000332 -0.000073 -0.016266 16 H 0.392453 -0.044209 0.003246 0.000120 0.000415 -0.009496 7 8 9 10 11 12 1 C -0.016291 -0.009473 0.000474 0.000333 0.000120 0.000905 2 C -0.000077 0.000418 -0.000293 -0.000077 0.000418 -0.054288 3 C 0.000333 0.000120 0.000475 -0.016287 -0.009484 0.395172 4 C 0.000911 0.003243 -0.043504 0.395176 0.392465 -0.016262 5 C -0.054289 -0.044224 0.407751 -0.054310 -0.044224 -0.000073 6 C 0.395172 0.392458 -0.043474 0.000911 0.003243 0.000332 7 H 0.477441 -0.023495 0.002374 0.001743 -0.000029 -0.000069 8 H -0.023495 0.468346 -0.002370 -0.000029 -0.000058 -0.000004 9 H 0.002374 -0.002370 0.469819 0.002376 -0.002371 -0.000006 10 H 0.001743 -0.000029 0.002376 0.477451 -0.023486 -0.001573 11 H -0.000029 -0.000058 -0.002371 -0.023486 0.468325 0.000226 12 H -0.000069 -0.000004 -0.000006 -0.001573 0.000226 0.477435 13 H -0.000004 -0.000001 -0.000007 0.000226 -0.000081 -0.023497 14 H -0.000006 -0.000007 0.000042 -0.000006 -0.000007 0.002374 15 H -0.001574 0.000227 -0.000006 -0.000069 -0.000004 0.001746 16 H 0.000226 -0.000081 -0.000007 -0.000004 -0.000001 -0.000029 13 14 15 16 1 C 0.003247 -0.043480 0.395182 0.392453 2 C -0.044220 0.407750 -0.054310 -0.044209 3 C 0.392450 -0.043473 0.000906 0.003246 4 C -0.009498 0.000476 0.000332 0.000120 5 C 0.000416 -0.000291 -0.000073 0.000415 6 C 0.000120 0.000474 -0.016266 -0.009496 7 H -0.000004 -0.000006 -0.001574 0.000226 8 H -0.000001 -0.000007 0.000227 -0.000081 9 H -0.000007 0.000042 -0.000006 -0.000007 10 H 0.000226 -0.000006 -0.000069 -0.000004 11 H -0.000081 -0.000007 -0.000004 -0.000001 12 H -0.023497 0.002374 0.001746 -0.000029 13 H 0.468341 -0.002370 -0.000029 -0.000059 14 H -0.002370 0.469769 0.002375 -0.002369 15 H -0.000029 0.002375 0.477453 -0.023492 16 H -0.000059 -0.002369 -0.023492 0.468308 Mulliken atomic charges: 1 1 C -0.427172 2 C -0.219472 3 C -0.427193 4 C -0.427219 5 C -0.219499 6 C -0.427224 7 H 0.217636 8 H 0.214931 9 H 0.208728 10 H 0.217627 11 H 0.214950 12 H 0.217612 13 H 0.214965 14 H 0.208750 15 H 0.217602 16 H 0.214978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005408 2 C -0.010722 3 C 0.005384 4 C 0.005358 5 C -0.010772 6 C 0.005344 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064551 2 C -0.169056 3 C 0.064478 4 C 0.064430 5 C -0.168913 6 C 0.064321 7 H 0.003693 8 H 0.004925 9 H 0.022840 10 H 0.003664 11 H 0.004944 12 H 0.003661 13 H 0.004929 14 H 0.022899 15 H 0.003657 16 H 0.004976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073184 2 C -0.146157 3 C 0.073069 4 C 0.073038 5 C -0.146073 6 C 0.072940 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7132 ZZ= -36.1442 XY= -0.0019 XZ= -0.0044 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1805 ZZ= 2.7495 XY= -0.0019 XZ= -0.0044 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= 0.0011 ZZZ= 1.4129 XYY= 0.0009 XXY= -0.0001 XXZ= -2.2438 XZZ= -0.0023 YZZ= -0.0005 YYZ= -1.4196 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1679 YYYY= -307.8038 ZZZZ= -89.1409 XXXY= -0.0124 XXXZ= -0.0298 YYYX= -0.0085 YYYZ= 0.0011 ZZZX= -0.0065 ZZZY= 0.0009 XXYY= -116.4667 XXZZ= -75.9995 YYZZ= -68.2375 XXYZ= -0.0008 YYXZ= -0.0059 ZZXY= 0.0017 N-N= 2.288283398397D+02 E-N=-9.960018315278D+02 KE= 2.312131267636D+02 Exact polarizability: 63.745 -0.001 74.244 -0.009 0.001 50.336 Approx polarizability: 59.556 -0.002 74.167 -0.009 0.002 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0474 -3.0848 0.0004 0.0004 0.0007 4.2917 Low frequencies --- 6.3801 155.4265 382.0077 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0474 155.4265 382.0077 Red. masses -- 8.4555 2.2249 5.3936 Frc consts -- 3.5156 0.0317 0.4637 IR Inten -- 1.6188 0.0000 0.0611 Raman Activ -- 27.0179 0.1942 42.0912 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.28 -0.01 0.00 7 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 8 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 11 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 12 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2157 441.8315 459.2065 Red. masses -- 4.5465 2.1410 2.1337 Frc consts -- 0.4184 0.2463 0.2651 IR Inten -- 0.0000 12.2135 0.1077 Raman Activ -- 21.0805 18.1948 1.7386 Depolar (P) -- 0.7500 0.7500 0.1237 Depolar (U) -- 0.8571 0.8571 0.2201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.03 -0.04 2 6 0.00 0.14 0.00 0.16 0.00 -0.01 -0.14 0.00 0.09 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.03 -0.04 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.06 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.14 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.06 -0.05 7 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.16 0.28 -0.07 8 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.02 -0.03 -0.19 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.43 0.00 0.19 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.16 -0.28 -0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.02 0.03 -0.19 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.19 -0.12 -0.05 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.04 0.01 -0.07 14 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.15 15 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.19 0.12 -0.05 16 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.04 -0.01 -0.07 7 8 9 A A A Frequencies -- 459.7530 494.1623 858.4433 Red. masses -- 1.7309 1.8140 1.4370 Frc consts -- 0.2156 0.2610 0.6239 IR Inten -- 2.6755 0.0415 0.1278 Raman Activ -- 0.6784 8.2009 5.1394 Depolar (P) -- 0.6578 0.1992 0.7302 Depolar (U) -- 0.7936 0.3322 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.04 0.05 -0.08 0.02 0.00 0.03 -0.01 2 6 0.00 0.00 0.14 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.00 -0.09 -0.04 0.05 0.09 0.02 0.00 -0.03 -0.01 4 6 -0.03 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.01 5 6 0.05 0.00 -0.10 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.03 -0.08 0.02 -0.05 -0.09 0.02 0.00 0.04 -0.01 7 1 -0.12 -0.32 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 8 1 0.04 0.04 0.25 0.01 0.03 0.25 0.38 0.03 0.13 9 1 0.21 0.00 -0.07 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.12 0.32 0.04 -0.12 0.32 0.04 -0.21 0.08 -0.01 11 1 0.04 -0.04 0.25 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.06 -0.39 -0.06 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 0.04 -0.30 -0.01 -0.03 0.25 -0.38 -0.03 0.13 14 1 0.05 0.00 0.13 -0.31 0.00 -0.04 -0.23 0.00 0.07 15 1 -0.06 0.39 -0.06 0.12 -0.32 0.04 0.21 -0.08 0.00 16 1 0.03 -0.04 -0.30 -0.01 0.03 0.25 -0.38 0.03 0.12 10 11 12 A A A Frequencies -- 865.4025 872.0509 885.9898 Red. masses -- 1.2602 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.9291 71.8307 7.3897 Raman Activ -- 1.1368 6.2506 0.6243 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 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 4 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 7 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 8 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 9 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 13 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 14 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 15 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.19 0.18 0.02 16 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2048 1085.1913 1105.7443 Red. masses -- 1.2295 1.0423 1.8296 Frc consts -- 0.6974 0.7232 1.3180 IR Inten -- 0.0000 0.0000 2.6526 Raman Activ -- 0.7804 3.8308 7.1718 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 7 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 8 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 9 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 10 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 11 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 12 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 13 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2241 1131.0217 1160.6526 Red. masses -- 1.0767 1.9138 1.2592 Frc consts -- 0.7946 1.4424 0.9994 IR Inten -- 0.2040 26.4077 0.1543 Raman Activ -- 0.0001 0.1124 19.2983 Depolar (P) -- 0.7235 0.7500 0.3203 Depolar (U) -- 0.8395 0.8571 0.4852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 7 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 8 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 10 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 11 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 12 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 14 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5743 1188.2009 1198.1541 Red. masses -- 1.2211 1.2186 1.2364 Frc consts -- 0.9724 1.0137 1.0458 IR Inten -- 31.5531 0.0001 0.0000 Raman Activ -- 2.9746 5.4044 6.9422 Depolar (P) -- 0.7500 0.1501 0.7500 Depolar (U) -- 0.8571 0.2610 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 -0.07 -0.01 0.00 2 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 4 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 5 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 7 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 8 1 0.35 -0.07 0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 9 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 10 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 11 1 0.35 0.07 0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 12 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 13 1 0.35 -0.07 -0.02 0.03 -0.06 0.02 -0.33 0.05 0.04 14 1 -0.46 0.00 0.05 -0.44 0.00 0.02 0.00 -0.02 0.00 15 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 16 1 0.35 0.07 -0.02 0.03 0.06 0.02 0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4564 1396.5215 1403.0488 Red. masses -- 1.2706 1.4493 2.0929 Frc consts -- 1.1114 1.6653 2.4275 IR Inten -- 20.3672 3.5523 2.1082 Raman Activ -- 3.2421 7.0387 2.6151 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 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.06 8 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 -0.01 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.07 0.42 -0.07 11 1 -0.13 0.05 -0.09 -0.12 -0.09 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.06 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 -0.01 -0.18 15 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.42 0.07 16 1 -0.13 0.05 0.09 -0.12 -0.09 -0.06 -0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.5934 1423.6133 1583.0101 Red. masses -- 1.8759 1.3471 1.3351 Frc consts -- 2.2210 1.6086 1.9713 IR Inten -- 0.1057 0.0000 10.4129 Raman Activ -- 9.9328 8.8781 0.0168 Depolar (P) -- 0.0500 0.7498 0.7500 Depolar (U) -- 0.0953 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 7 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 8 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 9 1 -0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 13 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 14 1 0.02 -0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7668 1671.4362 1687.0633 Red. masses -- 1.1984 1.2689 1.5056 Frc consts -- 1.8070 2.0885 2.5247 IR Inten -- 0.0000 0.5771 0.0726 Raman Activ -- 9.3437 3.5409 23.4121 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 0.01 0.03 0.01 0.06 0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.08 -0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 7 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.09 -0.32 0.05 8 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.07 -0.25 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.10 -0.35 -0.05 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.08 0.29 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.10 -0.35 -0.05 13 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.08 0.29 14 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 15 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.09 -0.32 0.05 16 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.07 -0.25 31 32 33 A A A Frequencies -- 1687.1531 1747.4854 3301.9715 Red. masses -- 1.2404 2.8526 1.0712 Frc consts -- 2.0802 5.1324 6.8810 IR Inten -- 8.4474 0.0000 0.4440 Raman Activ -- 10.5590 22.2104 20.7005 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 0.06 0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.00 -0.03 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.00 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.07 -0.33 0.06 0.01 0.30 -0.08 0.00 0.01 0.19 8 1 0.01 -0.16 -0.34 0.01 0.00 0.20 0.05 0.22 -0.13 9 1 0.00 0.01 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 -0.06 0.31 0.06 -0.02 0.30 0.08 0.00 -0.01 0.18 11 1 0.02 0.15 -0.32 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.06 0.31 0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.18 13 1 -0.02 0.15 -0.32 -0.01 0.00 0.20 0.05 0.21 0.13 14 1 0.00 0.01 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 15 1 0.07 -0.33 0.06 0.02 -0.30 0.08 0.00 -0.01 -0.19 16 1 -0.01 -0.16 -0.34 0.01 0.00 -0.20 0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.8840 3307.2408 3308.9487 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8063 6.9704 6.9359 IR Inten -- 0.0003 27.4516 31.0452 Raman Activ -- 27.0066 77.7935 2.0764 Depolar (P) -- 0.7500 0.6997 0.7490 Depolar (U) -- 0.8571 0.8233 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 8 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 0.00 0.00 0.11 0.00 0.65 0.07 0.00 0.41 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 37 38 39 A A A Frequencies -- 3317.5072 3324.6261 3379.7767 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8456 6.9314 7.5045 IR Inten -- 30.9330 1.1281 0.0001 Raman Activ -- 0.2723 361.7757 23.5050 Depolar (P) -- 0.7500 0.0784 0.7500 Depolar (U) -- 0.8571 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 0.03 0.04 4 6 0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 7 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.31 8 1 0.06 0.29 -0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 9 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 12 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 0.03 -0.30 13 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 14 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 40 41 42 A A A Frequencies -- 3383.8724 3396.8142 3403.6355 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5728 12.5294 40.1232 Raman Activ -- 36.0638 92.0855 97.7613 Depolar (P) -- 0.7500 0.7500 0.6039 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 8 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 11 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 12 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 15 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 ------------------- - 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 -- 398.01008 480.11699 758.25974 X 1.00000 -0.00005 -0.00004 Y 0.00005 1.00000 0.00000 Z 0.00004 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18040 0.11423 Rotational constants (GHZ): 4.53441 3.75896 2.38011 1 imaginary frequencies ignored. Zero-point vibrational energy 398738.6 (Joules/Mol) 95.30080 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.62 549.62 568.63 635.70 660.69 (Kelvin) 661.48 710.99 1235.11 1245.12 1254.69 1274.74 1411.73 1561.35 1590.92 1610.31 1627.29 1669.92 1672.68 1709.55 1723.87 1753.08 2009.28 2018.67 2039.60 2048.26 2277.60 2301.70 2404.82 2427.30 2427.43 2514.24 4750.79 4752.11 4758.38 4760.83 4773.15 4783.39 4862.74 4868.63 4887.25 4897.07 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450931 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.561 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.600 8.940 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 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 0.258119D-56 -56.588179 -130.299098 Total V=0 0.185230D+14 13.267712 30.550037 Vib (Bot) 0.648108D-69 -69.188353 -159.312069 Vib (Bot) 1 0.130252D+01 0.114784 0.264301 Vib (Bot) 2 0.472638D+00 -0.325471 -0.749425 Vib (Bot) 3 0.452559D+00 -0.344325 -0.792838 Vib (Bot) 4 0.390689D+00 -0.408168 -0.939842 Vib (Bot) 5 0.370639D+00 -0.431049 -0.992528 Vib (Bot) 6 0.370031D+00 -0.431762 -0.994169 Vib (Bot) 7 0.334309D+00 -0.475853 -1.095691 Vib (V=0) 0.465092D+01 0.667539 1.537065 Vib (V=0) 1 0.189519D+01 0.277653 0.639320 Vib (V=0) 2 0.118803D+01 0.074828 0.172297 Vib (V=0) 3 0.117440D+01 0.069814 0.160754 Vib (V=0) 4 0.113454D+01 0.054819 0.126225 Vib (V=0) 5 0.112239D+01 0.050145 0.115463 Vib (V=0) 6 0.112203D+01 0.050005 0.115141 Vib (V=0) 7 0.110147D+01 0.041971 0.096643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136262D+06 5.134376 11.822338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035631 -0.000009294 -0.000001677 2 6 0.000026826 -0.000017499 0.000001553 3 6 -0.000040614 0.000020149 -0.000013153 4 6 0.000048549 0.000069560 0.000051228 5 6 -0.000011969 0.000050328 -0.000042190 6 6 0.000032441 -0.000109689 -0.000008476 7 1 0.000010508 -0.000009612 -0.000009681 8 1 -0.000021917 -0.000012161 0.000014089 9 1 -0.000000801 0.000017523 0.000000693 10 1 0.000006127 -0.000009801 0.000000340 11 1 -0.000013410 0.000009729 0.000007854 12 1 0.000015581 0.000015240 -0.000012385 13 1 -0.000015826 0.000000063 -0.000003473 14 1 -0.000001876 -0.000000864 0.000027587 15 1 0.000015476 -0.000003105 -0.000004678 16 1 -0.000013464 -0.000010568 -0.000007631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109689 RMS 0.000027472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105029 RMS 0.000019368 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03992 Eigenvalues --- 0.04922 0.04995 0.05485 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07535 Eigenvalues --- 0.08518 0.08739 0.10153 0.13073 0.13196 Eigenvalues --- 0.14246 0.16302 0.22097 0.38555 0.38609 Eigenvalues --- 0.38962 0.39089 0.39275 0.39609 0.39768 Eigenvalues --- 0.39803 0.39881 0.40185 0.40264 0.48008 Eigenvalues --- 0.48494 0.57762 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R4 R9 1 0.55526 -0.55522 0.15003 -0.15001 -0.15000 R1 D28 D23 D9 D2 1 0.14997 0.11753 0.11750 -0.11732 -0.11724 Angle between quadratic step and forces= 66.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038237 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 -0.00004 0.00000 0.00001 0.00001 2.61055 R2 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R5 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R6 4.04393 0.00000 0.00000 0.00005 0.00005 4.04398 R7 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R8 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.61059 -0.00002 0.00000 -0.00004 -0.00004 2.61055 R10 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R11 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R12 2.61070 -0.00011 0.00000 -0.00015 -0.00015 2.61055 R13 2.03406 0.00000 0.00000 -0.00002 -0.00002 2.03404 R14 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R15 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R16 4.04410 0.00001 0.00000 -0.00012 -0.00012 4.04398 A1 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A2 2.08826 0.00000 0.00000 -0.00017 -0.00017 2.08810 A3 2.00157 0.00001 0.00000 0.00008 0.00008 2.00165 A4 2.12376 -0.00004 0.00000 0.00003 0.00003 2.12379 A5 2.04985 0.00002 0.00000 0.00005 0.00005 2.04989 A6 2.04984 0.00002 0.00000 0.00005 0.00005 2.04989 A7 1.80430 0.00001 0.00000 0.00011 0.00011 1.80442 A8 2.07444 0.00000 0.00000 -0.00005 -0.00005 2.07439 A9 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A10 1.59561 -0.00003 0.00000 -0.00049 -0.00049 1.59512 A11 1.76385 0.00001 0.00000 0.00021 0.00021 1.76406 A12 2.00150 0.00001 0.00000 0.00015 0.00015 2.00165 A13 1.80436 0.00002 0.00000 0.00005 0.00005 1.80442 A14 1.59499 0.00000 0.00000 0.00013 0.00013 1.59512 A15 1.76437 -0.00002 0.00000 -0.00031 -0.00031 1.76406 A16 2.07429 0.00001 0.00000 0.00009 0.00009 2.07439 A17 2.08814 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A18 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A19 2.12416 -0.00006 0.00000 -0.00037 -0.00037 2.12379 A20 2.04965 0.00004 0.00000 0.00025 0.00025 2.04989 A21 2.04983 0.00001 0.00000 0.00006 0.00006 2.04989 A22 2.07444 0.00000 0.00000 -0.00006 -0.00006 2.07439 A23 2.08809 -0.00001 0.00000 0.00001 0.00001 2.08810 A24 2.00154 0.00001 0.00000 0.00011 0.00011 2.00165 A25 1.80418 0.00001 0.00000 0.00024 0.00024 1.80442 A26 1.59553 -0.00002 0.00000 -0.00040 -0.00040 1.59512 A27 1.76382 0.00000 0.00000 0.00024 0.00024 1.76406 A28 1.80442 0.00002 0.00000 0.00000 0.00000 1.80442 A29 1.59471 0.00000 0.00000 0.00041 0.00041 1.59512 A30 1.76456 -0.00002 0.00000 -0.00050 -0.00050 1.76406 D1 -0.60061 0.00000 0.00000 -0.00038 -0.00038 -0.60100 D2 2.91483 0.00000 0.00000 -0.00079 -0.00079 2.91404 D3 3.07226 0.00000 0.00000 -0.00032 -0.00032 3.07194 D4 0.30452 0.00000 0.00000 -0.00073 -0.00073 0.30379 D5 -1.13057 0.00002 0.00000 0.00042 0.00042 -1.13015 D6 0.60110 0.00000 0.00000 -0.00011 -0.00011 0.60100 D7 -3.07204 0.00000 0.00000 0.00009 0.00009 -3.07194 D8 1.63718 0.00002 0.00000 0.00083 0.00083 1.63801 D9 -2.91434 0.00000 0.00000 0.00030 0.00030 -2.91403 D10 -0.30429 0.00000 0.00000 0.00050 0.00050 -0.30379 D11 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 D12 2.09657 0.00000 0.00000 0.00012 0.00012 2.09669 D13 -2.17083 0.00000 0.00000 0.00013 0.00013 -2.17070 D14 -2.09684 0.00000 0.00000 0.00015 0.00015 -2.09669 D15 -0.00030 0.00001 0.00000 0.00030 0.00030 0.00000 D16 2.01550 0.00001 0.00000 0.00030 0.00030 2.01580 D17 2.17062 -0.00001 0.00000 0.00008 0.00008 2.17070 D18 -2.01603 0.00000 0.00000 0.00023 0.00023 -2.01580 D19 -0.00024 0.00000 0.00000 0.00023 0.00023 0.00000 D20 1.12998 0.00001 0.00000 0.00017 0.00017 1.13015 D21 -1.63835 0.00002 0.00000 0.00034 0.00034 -1.63801 D22 -0.60094 -0.00001 0.00000 -0.00005 -0.00005 -0.60100 D23 2.91392 0.00000 0.00000 0.00012 0.00012 2.91404 D24 3.07214 -0.00001 0.00000 -0.00019 -0.00019 3.07194 D25 0.30381 0.00000 0.00000 -0.00002 -0.00002 0.30379 D26 0.60101 0.00001 0.00000 -0.00002 -0.00002 0.60100 D27 -3.07208 0.00001 0.00000 0.00013 0.00013 -3.07194 D28 -2.91388 0.00001 0.00000 -0.00015 -0.00015 -2.91404 D29 -0.30379 0.00001 0.00000 0.00000 0.00000 -0.30379 D30 1.13085 -0.00002 0.00000 -0.00070 -0.00070 1.13015 D31 -1.63689 -0.00002 0.00000 -0.00111 -0.00111 -1.63801 D32 -0.00074 0.00002 0.00000 0.00074 0.00074 0.00000 D33 -2.09737 0.00001 0.00000 0.00068 0.00068 -2.09669 D34 2.17016 0.00000 0.00000 0.00054 0.00054 2.17070 D35 2.09598 0.00001 0.00000 0.00071 0.00071 2.09669 D36 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D37 -2.01630 -0.00001 0.00000 0.00050 0.00050 -2.01580 D38 -2.17143 0.00001 0.00000 0.00073 0.00073 -2.17070 D39 2.01513 0.00001 0.00000 0.00067 0.00067 2.01580 D40 -0.00053 0.00000 0.00000 0.00052 0.00052 0.00000 D41 -1.12966 0.00000 0.00000 -0.00048 -0.00048 -1.13015 D42 1.63863 -0.00001 0.00000 -0.00062 -0.00062 1.63801 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.178242D-07 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(1,15) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0739 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,15) 118.8513 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.6487 -DE/DX = 0.0 ! ! A3 A(15,1,16) 114.6814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6822 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.4476 -DE/DX = 0.0 ! ! A6 A(3,2,14) 117.4473 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3789 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.8565 -DE/DX = 0.0 ! ! A9 A(2,3,13) 119.6405 -DE/DX = 0.0 ! ! A10 A(4,3,12) 91.4217 -DE/DX = 0.0 ! ! A11 A(4,3,13) 101.0614 -DE/DX = 0.0 ! ! A12 A(12,3,13) 114.6776 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3824 -DE/DX = 0.0 ! ! A14 A(3,4,10) 91.3862 -DE/DX = 0.0 ! ! A15 A(3,4,11) 101.0907 -DE/DX = 0.0 ! ! A16 A(5,4,10) 118.8481 -DE/DX = 0.0 ! ! A17 A(5,4,11) 119.6416 -DE/DX = 0.0 ! ! A18 A(10,4,11) 114.6855 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.7055 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 117.4362 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4467 -DE/DX = 0.0 ! ! A22 A(5,6,7) 118.8568 -DE/DX = 0.0 ! ! A23 A(5,6,8) 119.639 -DE/DX = 0.0 ! ! A24 A(7,6,8) 114.68 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3718 -DE/DX = 0.0 ! ! A26 A(6,1,15) 91.4169 -DE/DX = 0.0 ! ! A27 A(6,1,16) 101.0596 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3857 -DE/DX = 0.0 ! ! A29 A(1,6,7) 91.3704 -DE/DX = 0.0 ! ! A30 A(1,6,8) 101.1016 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -34.4127 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 167.0073 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 176.0276 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 17.4477 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7767 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 34.4407 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) -176.0146 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 93.8033 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) -166.9793 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -17.4346 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0015 -DE/DX = 0.0 ! ! D12 D(2,3,4,10) 120.1245 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -124.3791 -DE/DX = 0.0 ! ! D14 D(12,3,4,5) -120.14 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) -0.017 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 115.4794 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 124.3671 -DE/DX = 0.0 ! ! D18 D(13,3,4,10) -115.5098 -DE/DX = 0.0 ! ! D19 D(13,3,4,11) -0.0135 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7431 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8703 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -34.4314 -DE/DX = 0.0 ! ! D23 D(10,4,5,9) 166.9552 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 176.0205 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 17.4071 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 34.4356 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) -176.017 -DE/DX = 0.0 ! ! D28 D(9,5,6,7) -166.9531 -DE/DX = 0.0 ! ! D29 D(9,5,6,8) -17.4057 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.793 -DE/DX = 0.0 ! ! D31 D(6,1,2,14) -93.787 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0426 -DE/DX = 0.0 ! ! D33 D(2,1,6,7) -120.1706 -DE/DX = 0.0 ! ! D34 D(2,1,6,8) 124.3411 -DE/DX = 0.0 ! ! D35 D(15,1,6,5) 120.0908 -DE/DX = 0.0 ! ! D36 D(15,1,6,7) -0.0372 -DE/DX = 0.0 ! ! D37 D(15,1,6,8) -115.5255 -DE/DX = 0.0 ! ! D38 D(16,1,6,5) -124.4137 -DE/DX = 0.0 ! ! D39 D(16,1,6,7) 115.4583 -DE/DX = 0.0 ! ! D40 D(16,1,6,8) -0.0301 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.725 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP46|Freq|RHF|3-21G|C6H10|RH1909|13-Mar-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,0.2042111749,2.7196194989,0.057588469|C,-0.4618900292,1. 5097546679,0.0878525632|C,0.217759291,0.3070014913,0.0841317514|C,1.18 60036184,0.2912847652,-1.8241821271|C,0.7957091407,1.4893078524,-2.390 6289223|C,1.1719181527,2.7042102575,-1.8511020197|H,2.1386116629,2.789 865176,-1.3904851596|H,0.7973862632,3.6146841252,-2.2801928423|H,-0.07 07049447,1.4770142747,-3.0291977256|H,2.1535759659,0.2274129712,-1.361 8701139|H,0.8222651713,-0.6328802629,-2.2327866678|H,1.1614764251,0.24 32004247,0.593371203|H,-0.3329111572,-0.6140951193,0.0433725294|H,-1.4 886177812,1.5004452766,-0.2351538362|H,1.1472979252,2.8049540683,0.564 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Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:07:19 2012.