Entering Link 1 = C:\G09W\l1.exe PID= 5732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\TS_Optimisation\TS_Opt_Berny.chk ------------------------------ # opt=(calcall,ts) b3lyp/3-21g ------------------------------ 1/5=1,10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------- Berny_TS_Diels_Alder -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.90253 0.18954 0.01247 C -1.6493 0.01745 -1.10524 H -0.72405 -0.65217 0.66311 H -0.73539 1.18116 0.39211 C -2.01575 -1.40251 -1.57538 H -1.91525 0.86419 -1.7029 C -1.77018 -2.46651 -0.77278 H -2.53631 -1.54236 -2.4997 H -1.15836 -2.3351 0.10589 H -1.93353 -3.46154 -1.14508 C 1.04692 -0.78794 -0.34835 C 0.71679 -2.03692 -0.75778 H 0.74711 0.06123 -0.9262 H 1.60739 -0.65098 0.55277 H 1.01661 -2.88609 -0.17993 H 0.15633 -2.17388 -1.6589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0787 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0749 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2104 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.9023 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.54 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.4035 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.044 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.452 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.3552 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,16) 2.3065 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0787 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0749 calculate D2E/DX2 analytically ! ! R16 R(7,16) 2.1406 calculate D2E/DX2 analytically ! ! R17 R(9,12) 2.0859 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3552 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.07 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3102 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.6123 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 107.1696 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.7565 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 95.8263 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 109.1763 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 95.8346 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 120.0 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 119.8114 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 106.0688 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 105.9625 calculate D2E/DX2 analytically ! ! A13 A(1,3,12) 100.8573 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 120.0 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(2,5,16) 95.4705 calculate D2E/DX2 analytically ! ! A17 A(7,5,8) 119.8114 calculate D2E/DX2 analytically ! ! A18 A(8,5,16) 112.5295 calculate D2E/DX2 analytically ! ! A19 A(5,7,9) 119.3101 calculate D2E/DX2 analytically ! ! A20 A(5,7,10) 119.6123 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 118.7565 calculate D2E/DX2 analytically ! ! A22 A(9,7,16) 79.0529 calculate D2E/DX2 analytically ! ! A23 A(10,7,16) 96.8885 calculate D2E/DX2 analytically ! ! A24 A(7,9,12) 100.9533 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 104.0063 calculate D2E/DX2 analytically ! ! A26 A(1,11,14) 105.5383 calculate D2E/DX2 analytically ! ! A27 A(3,11,13) 88.3813 calculate D2E/DX2 analytically ! ! A28 A(3,11,14) 91.6384 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 120.0 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 120.0 calculate D2E/DX2 analytically ! ! A32 A(3,12,9) 46.5721 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 107.4509 calculate D2E/DX2 analytically ! ! A34 A(3,12,16) 104.626 calculate D2E/DX2 analytically ! ! A35 A(9,12,11) 103.0405 calculate D2E/DX2 analytically ! ! A36 A(9,12,15) 85.1144 calculate D2E/DX2 analytically ! ! A37 A(9,12,16) 81.9248 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 120.0 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 120.0 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 120.0 calculate D2E/DX2 analytically ! ! A41 A(2,13,11) 107.7669 calculate D2E/DX2 analytically ! ! A42 A(5,16,12) 114.8329 calculate D2E/DX2 analytically ! ! A43 A(7,16,12) 98.0644 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -11.2215 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 173.769 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -173.7159 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 11.2746 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) 61.4604 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) -113.5491 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,12) 68.1986 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,12) -129.1569 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,12) -29.2205 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -51.9094 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) -179.0826 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 177.1702 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,14) 49.997 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,7) 10.0 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,8) -175.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,16) -55.0164 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) -175.0 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,16) 119.9836 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,7) 65.2138 calculate D2E/DX2 analytically ! ! D21 D(13,2,5,8) -119.7862 calculate D2E/DX2 analytically ! ! D22 D(13,2,5,16) 0.1974 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,11) -50.2888 calculate D2E/DX2 analytically ! ! D24 D(6,2,13,11) -178.8674 calculate D2E/DX2 analytically ! ! D25 D(1,3,12,9) -118.6555 calculate D2E/DX2 analytically ! ! D26 D(1,3,12,15) 176.2101 calculate D2E/DX2 analytically ! ! D27 D(1,3,12,16) -55.2021 calculate D2E/DX2 analytically ! ! D28 D(2,5,7,9) -11.2217 calculate D2E/DX2 analytically ! ! D29 D(2,5,7,10) -173.7159 calculate D2E/DX2 analytically ! ! D30 D(8,5,7,9) 173.7689 calculate D2E/DX2 analytically ! ! D31 D(8,5,7,10) 11.2746 calculate D2E/DX2 analytically ! ! D32 D(2,5,16,12) 53.3073 calculate D2E/DX2 analytically ! ! D33 D(8,5,16,12) 179.0055 calculate D2E/DX2 analytically ! ! D34 D(5,7,9,12) -70.3724 calculate D2E/DX2 analytically ! ! D35 D(10,7,9,12) 92.272 calculate D2E/DX2 analytically ! ! D36 D(16,7,9,12) 0.3692 calculate D2E/DX2 analytically ! ! D37 D(9,7,16,12) -0.7138 calculate D2E/DX2 analytically ! ! D38 D(10,7,16,12) -118.7611 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,3) 118.311 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,11) 118.3137 calculate D2E/DX2 analytically ! ! D41 D(7,9,12,15) -121.9962 calculate D2E/DX2 analytically ! ! D42 D(7,9,12,16) -0.7325 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,9) -25.6909 calculate D2E/DX2 analytically ! ! D44 D(1,11,12,15) -117.5692 calculate D2E/DX2 analytically ! ! D45 D(1,11,12,16) 62.4308 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,9) -88.1217 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,9) 91.8783 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) 180.0 calculate D2E/DX2 analytically ! ! D52 D(3,11,13,2) -30.8554 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,2) 58.1869 calculate D2E/DX2 analytically ! ! D54 D(14,11,13,2) -121.8131 calculate D2E/DX2 analytically ! ! D55 D(3,12,16,5) -8.1482 calculate D2E/DX2 analytically ! ! D56 D(3,12,16,7) -40.6432 calculate D2E/DX2 analytically ! ! D57 D(9,12,16,5) 32.861 calculate D2E/DX2 analytically ! ! D58 D(9,12,16,7) 0.366 calculate D2E/DX2 analytically ! ! D59 D(11,12,16,5) -67.5811 calculate D2E/DX2 analytically ! ! D60 D(11,12,16,7) -100.0761 calculate D2E/DX2 analytically ! ! D61 D(15,12,16,5) 112.4189 calculate D2E/DX2 analytically ! ! D62 D(15,12,16,7) 79.9239 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902527 0.189538 0.012472 2 6 0 -1.649304 0.017446 -1.105238 3 1 0 -0.724049 -0.652174 0.663107 4 1 0 -0.735388 1.181165 0.392109 5 6 0 -2.015750 -1.402512 -1.575383 6 1 0 -1.915252 0.864191 -1.702896 7 6 0 -1.770178 -2.466510 -0.772782 8 1 0 -2.536307 -1.542361 -2.499701 9 1 0 -1.158360 -2.335101 0.105893 10 1 0 -1.933527 -3.461544 -1.145084 11 6 0 1.046920 -0.787941 -0.348347 12 6 0 0.716793 -2.036920 -0.757779 13 1 0 0.747107 0.061234 -0.926200 14 1 0 1.607387 -0.650982 0.552774 15 1 0 1.016607 -2.886094 -0.179926 16 1 0 0.156326 -2.173878 -1.658900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.078731 2.105120 0.000000 4 H 1.074887 2.105120 1.853294 0.000000 5 C 2.509019 1.540000 2.691159 3.490808 0.000000 6 H 2.103153 1.070000 3.052261 2.425200 2.272510 7 C 2.902419 2.509019 2.539287 3.966522 1.355200 8 H 3.461174 2.272510 3.752342 4.361590 1.070000 9 H 2.539287 2.691159 1.825200 3.553160 2.105120 10 H 3.966522 3.490808 3.553160 5.035200 2.105120 11 C 2.210430 2.913959 2.043967 2.757222 3.356079 12 C 2.858775 3.152707 2.452032 3.713104 2.921941 13 H 1.902330 2.403488 2.280164 2.278152 3.193332 14 H 2.701494 3.715082 2.334045 2.978451 4.268604 15 H 3.630372 4.048929 2.954823 4.465344 3.652877 16 H 3.082271 2.892878 2.912449 4.032134 2.306490 6 7 8 9 10 6 H 0.000000 7 C 3.461174 0.000000 8 H 2.610000 2.103153 0.000000 9 H 3.752342 1.078731 3.052261 0.000000 10 H 4.361590 1.074887 2.425200 1.853294 0.000000 11 C 3.652233 3.306627 4.246998 2.731904 4.082402 12 C 4.029559 2.523845 3.723108 2.085915 3.033769 13 H 2.887239 3.570679 3.978470 3.230857 4.432117 14 H 4.448908 4.057239 5.223252 3.268840 4.829084 15 H 4.997986 2.879878 4.450862 2.261806 3.156891 16 H 3.677395 2.140620 2.890680 2.206556 2.507902 11 12 13 14 15 11 C 0.000000 12 C 1.355200 0.000000 13 H 1.070000 2.105120 0.000000 14 H 1.070000 2.105120 1.853294 0.000000 15 H 2.105120 1.070000 3.052261 2.425200 0.000000 16 H 2.105120 1.070000 2.425200 3.052261 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 0.191199 1.392012 0.522934 2 6 0 -0.894957 1.177977 -0.258745 3 1 0 0.494042 0.631811 1.225814 4 1 0 0.566750 2.391326 0.648300 5 6 0 -1.527917 -0.224108 -0.330277 6 1 0 -1.262033 1.963315 -0.885961 7 6 0 -1.132892 -1.190759 0.533498 8 1 0 -2.334777 -0.412947 -1.007194 9 1 0 -0.256140 -1.029933 1.141035 10 1 0 -1.502786 -2.192948 0.414419 11 6 0 1.811510 0.098186 -0.242970 12 6 0 1.248784 -1.133356 -0.299640 13 1 0 1.419377 0.893629 -0.841637 14 1 0 2.647943 0.275109 0.400441 15 1 0 1.640917 -1.928799 0.299027 16 1 0 0.412351 -1.310278 -0.943050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4713822 3.3403637 2.2052421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0249610437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4912938. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.227690516 A.U. after 14 cycles Convg = 0.5389D-08 -V/T = 2.0079 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D+01 6.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D+00 8.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 3.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-08 2.66D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-15 1.22D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 59.94 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 -- -10.12671 -10.12116 -10.11996 -10.11451 -10.10908 Alpha occ. eigenvalues -- -10.10154 -0.81053 -0.75252 -0.73152 -0.61155 Alpha occ. eigenvalues -- -0.58421 -0.52336 -0.50121 -0.47837 -0.43942 Alpha occ. eigenvalues -- -0.42189 -0.40876 -0.37139 -0.36174 -0.35197 Alpha occ. eigenvalues -- -0.31172 -0.23629 -0.20976 Alpha virt. eigenvalues -- -0.01805 0.02328 0.11089 0.12979 0.13370 Alpha virt. eigenvalues -- 0.16021 0.17452 0.17826 0.19523 0.20476 Alpha virt. eigenvalues -- 0.23979 0.24866 0.28976 0.31828 0.35251 Alpha virt. eigenvalues -- 0.37976 0.46652 0.59492 0.69463 0.70105 Alpha virt. eigenvalues -- 0.71744 0.72962 0.76560 0.78628 0.79553 Alpha virt. eigenvalues -- 0.80212 0.82019 0.85212 0.86991 0.89295 Alpha virt. eigenvalues -- 0.91642 1.00404 1.01859 1.02161 1.03657 Alpha virt. eigenvalues -- 1.08007 1.10004 1.10095 1.11775 1.14965 Alpha virt. eigenvalues -- 1.20490 1.27292 1.37460 1.41057 1.44604 Alpha virt. eigenvalues -- 1.51717 1.56419 1.65962 1.79941 1.95477 Alpha virt. eigenvalues -- 2.07664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395115 0.509065 0.389687 0.379116 -0.076372 -0.052396 2 C 0.509065 5.148780 -0.047839 -0.044244 0.389622 0.392582 3 H 0.389687 -0.047839 0.484178 -0.025327 -0.007723 0.003232 4 H 0.379116 -0.044244 -0.025327 0.494395 0.003477 -0.004168 5 C -0.076372 0.389622 -0.007723 0.003477 5.152018 -0.033072 6 H -0.052396 0.392582 0.003232 -0.004168 -0.033072 0.512095 7 C -0.016597 -0.080593 0.004905 0.000091 0.518530 0.002725 8 H 0.002719 -0.032856 0.000097 -0.000045 0.389708 -0.001395 9 H 0.002302 -0.007929 0.010233 -0.000087 -0.051112 0.000082 10 H 0.000057 0.003629 -0.000126 -0.000001 -0.047427 -0.000046 11 C -0.068374 -0.034580 -0.021712 -0.002254 -0.000297 0.000016 12 C -0.025801 -0.007591 -0.014847 0.000871 -0.019295 -0.000162 13 H -0.010648 -0.011774 -0.005395 -0.001305 0.000805 0.000190 14 H 0.000511 0.001084 -0.000306 -0.000140 -0.000054 -0.000006 15 H 0.000468 0.000000 -0.000065 -0.000011 0.000585 0.000000 16 H 0.001185 0.002118 0.000418 -0.000025 -0.007318 0.000028 7 8 9 10 11 12 1 C -0.016597 0.002719 0.002302 0.000057 -0.068374 -0.025801 2 C -0.080593 -0.032856 -0.007929 0.003629 -0.034580 -0.007591 3 H 0.004905 0.000097 0.010233 -0.000126 -0.021712 -0.014847 4 H 0.000091 -0.000045 -0.000087 -0.000001 -0.002254 0.000871 5 C 0.518530 0.389708 -0.051112 -0.047427 -0.000297 -0.019295 6 H 0.002725 -0.001395 0.000082 -0.000046 0.000016 -0.000162 7 C 5.286040 -0.048908 0.381135 0.377905 -0.006902 -0.027706 8 H -0.048908 0.505480 0.003287 -0.004218 -0.000033 0.000193 9 H 0.381135 0.003287 0.499497 -0.027470 -0.003521 -0.005137 10 H 0.377905 -0.004218 -0.027470 0.508094 0.000215 -0.000082 11 C -0.006902 -0.000033 -0.003521 0.000215 5.374137 0.516109 12 C -0.027706 0.000193 -0.005137 -0.000082 0.516109 5.311643 13 H 0.000729 -0.000003 0.000288 -0.000010 0.387690 -0.048027 14 H 0.000002 0.000000 -0.000128 -0.000001 0.378282 -0.049843 15 H 0.000201 -0.000007 0.000213 0.000060 -0.051516 0.381324 16 H -0.009235 -0.000034 -0.007272 0.000870 -0.048572 0.390319 13 14 15 16 1 C -0.010648 0.000511 0.000468 0.001185 2 C -0.011774 0.001084 0.000000 0.002118 3 H -0.005395 -0.000306 -0.000065 0.000418 4 H -0.001305 -0.000140 -0.000011 -0.000025 5 C 0.000805 -0.000054 0.000585 -0.007318 6 H 0.000190 -0.000006 0.000000 0.000028 7 C 0.000729 0.000002 0.000201 -0.009235 8 H -0.000003 0.000000 -0.000007 -0.000034 9 H 0.000288 -0.000128 0.000213 -0.007272 10 H -0.000010 -0.000001 0.000060 0.000870 11 C 0.387690 0.378282 -0.051516 -0.048572 12 C -0.048027 -0.049843 0.381324 0.390319 13 H 0.476775 -0.027183 0.003219 -0.004331 14 H -0.027183 0.512979 -0.004698 0.003309 15 H 0.003219 -0.004698 0.513445 -0.026211 16 H -0.004331 0.003309 -0.026211 0.479080 Mulliken atomic charges: 1 1 C -0.430037 2 C -0.179473 3 H 0.230589 4 H 0.199657 5 C -0.212073 6 H 0.180294 7 C -0.382322 8 H 0.186015 9 H 0.205619 10 H 0.188550 11 C -0.418688 12 C -0.401968 13 H 0.238980 14 H 0.186192 15 H 0.182992 16 H 0.225672 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000210 2 C 0.000821 5 C -0.026058 7 C 0.011847 11 C 0.006485 12 C 0.006695 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.013094 2 C -0.126885 3 H 0.028952 4 H 0.057123 5 C -0.007437 6 H 0.041290 7 C -0.138953 8 H 0.039081 9 H 0.057563 10 H 0.049598 11 C -0.100143 12 C -0.150873 13 H 0.059254 14 H 0.049190 15 H 0.065350 16 H 0.063796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.099169 2 C -0.085595 3 H 0.000000 4 H 0.000000 5 C 0.031644 6 H 0.000000 7 C -0.031792 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.008301 12 C -0.021727 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): = 617.2569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2481 Y= 0.1438 Z= 0.0819 Tot= 0.2982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0891 YY= -35.6552 ZZ= -39.8109 XY= 2.0612 XZ= 4.8740 YZ= -1.4759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5707 YY= 2.8632 ZZ= -1.2925 XY= 2.0612 XZ= 4.8740 YZ= -1.4759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5526 YYY= 1.2751 ZZZ= 0.0154 XYY= -0.1981 XXY= 0.2208 XXZ= -0.2202 XZZ= -0.2654 YZZ= 0.6820 YYZ= -0.0649 XYZ= -0.6568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.8639 YYYY= -299.1961 ZZZZ= -100.0609 XXXY= 8.6782 XXXZ= 27.4236 YYYX= 8.0173 YYYZ= -5.8174 ZZZX= 8.9061 ZZZY= -2.1174 XXYY= -121.7006 XXZZ= -90.6028 YYZZ= -71.2274 XXYZ= -3.3889 YYXZ= 7.5538 ZZXY= 1.0895 N-N= 2.250249610437D+02 E-N=-9.892761420577D+02 KE= 2.314078979198D+02 Exact polarizability: 68.085 5.511 72.063 10.725 -5.383 39.672 Approx polarizability: 108.528 12.947 121.047 21.742 -13.449 61.517 Calling FoFJK, ICntrl= 100127 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 -0.051735508 0.003980457 0.006847054 2 6 -0.008133672 -0.044537118 -0.004598589 3 1 -0.009906414 0.011194806 0.009571757 4 1 0.008366821 0.005477404 0.002976556 5 6 -0.003458288 0.036417512 0.038188949 6 1 -0.003895187 0.005277441 -0.009473043 7 6 -0.002286082 0.012720302 -0.018167742 8 1 -0.004081047 0.003079935 -0.010475457 9 1 -0.013767853 -0.006282604 0.010734565 10 1 -0.003017460 -0.008764156 0.002610175 11 6 0.018627571 -0.029112567 -0.019026207 12 6 0.028513856 0.018892755 -0.006923906 13 1 0.023848942 0.003251399 -0.008479479 14 1 0.004765287 0.006228486 0.010106868 15 1 0.003122955 -0.012009532 0.002493112 16 1 0.013036078 -0.005814520 -0.006384613 ------------------------------------------------------------------- Cartesian Forces: Max 0.051735508 RMS 0.016600358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036554301 RMS 0.005751359 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00218 0.00197 0.00519 0.00732 0.00946 Eigenvalues --- 0.01107 0.01279 0.01366 0.01431 0.01569 Eigenvalues --- 0.01622 0.01730 0.01895 0.01962 0.02056 Eigenvalues --- 0.02088 0.02246 0.02703 0.03045 0.04814 Eigenvalues --- 0.05153 0.06763 0.07225 0.07387 0.07844 Eigenvalues --- 0.09100 0.10485 0.13986 0.18153 0.26285 Eigenvalues --- 0.30650 0.32779 0.35287 0.38486 0.38529 Eigenvalues --- 0.39327 0.39385 0.39467 0.39502 0.43882 Eigenvalues --- 0.45216 0.47317 Eigenvectors required to have negative eigenvalues: R4 A27 D46 D53 A5 1 -0.32457 0.24925 -0.23181 0.22532 0.22379 D45 A41 D23 A42 D1 1 0.19741 -0.18472 -0.18174 -0.18023 -0.17397 RFO step: Lambda0=2.168367657D-03 Lambda=-3.75413303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02079913 RMS(Int)= 0.00055175 Iteration 2 RMS(Cart)= 0.00047345 RMS(Int)= 0.00030663 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00030663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.00241 0.00000 0.00245 0.00174 2.56269 R2 2.03851 -0.00254 0.00000 -0.00146 -0.00138 2.03713 R3 2.03124 0.00740 0.00000 0.00579 0.00579 2.03703 R4 4.17711 0.01734 0.00000 0.01152 0.01099 4.18809 R5 3.59488 0.01517 0.00000 0.13329 0.13353 3.72842 R6 2.91018 -0.03655 0.00000 -0.07212 -0.07230 2.83788 R7 2.02201 0.01043 0.00000 0.00941 0.00941 2.03142 R8 4.54193 0.01208 0.00000 0.07263 0.07272 4.61466 R9 3.86254 0.01268 0.00000 0.09039 0.09054 3.95308 R10 4.63367 0.00937 0.00000 0.09630 0.09637 4.73003 R11 2.56096 -0.00526 0.00000 -0.00081 -0.00084 2.56012 R12 2.02201 0.01063 0.00000 0.00974 0.00974 2.03175 R13 4.35863 0.01206 0.00000 0.10588 0.10608 4.46471 R14 2.03851 0.00481 0.00000 0.00225 0.00230 2.04081 R15 2.03124 0.00767 0.00000 0.00550 0.00550 2.03674 R16 4.04519 0.00865 0.00000 0.05907 0.05915 4.10434 R17 3.94181 0.01333 0.00000 0.06859 0.06861 4.01042 R18 2.56096 -0.01031 0.00000 -0.00326 -0.00337 2.55758 R19 2.02201 0.00422 0.00000 0.00143 0.00179 2.02380 R20 2.02201 0.01181 0.00000 0.00936 0.00936 2.03137 R21 2.02201 0.01175 0.00000 0.00915 0.00915 2.03115 R22 2.02201 0.00444 0.00000 0.00445 0.00468 2.02669 A1 2.08236 -0.00078 0.00000 -0.00178 -0.00203 2.08033 A2 2.08763 0.00401 0.00000 0.01110 0.01086 2.09849 A3 1.87046 -0.00142 0.00000 -0.01510 -0.01531 1.85515 A4 2.07269 -0.00222 0.00000 -0.01094 -0.01043 2.06226 A5 1.67248 -0.00225 0.00000 0.03957 0.03912 1.71160 A6 1.90549 -0.00221 0.00000 -0.01819 -0.01833 1.88716 A7 1.67263 -0.00155 0.00000 -0.01454 -0.01418 1.65845 A8 2.09440 0.00497 0.00000 0.01084 0.01093 2.10533 A9 2.09110 0.00091 0.00000 -0.00141 -0.00164 2.08946 A10 2.09440 -0.00577 0.00000 -0.01062 -0.01059 2.08380 A11 1.85125 0.00183 0.00000 -0.00371 -0.00444 1.84681 A12 1.84939 0.00066 0.00000 -0.02738 -0.02744 1.82196 A13 1.76029 -0.00027 0.00000 -0.03388 -0.03396 1.72633 A14 2.09440 0.00797 0.00000 0.01848 0.01813 2.11253 A15 2.09440 -0.00648 0.00000 -0.01175 -0.01170 2.08269 A16 1.66627 0.00257 0.00000 0.01500 0.01473 1.68100 A17 2.09110 -0.00135 0.00000 -0.00479 -0.00478 2.08632 A18 1.96401 -0.00072 0.00000 -0.01947 -0.01920 1.94481 A19 2.08235 -0.00285 0.00000 0.00216 0.00149 2.08385 A20 2.08763 0.00630 0.00000 0.01566 0.01548 2.10311 A21 2.07269 -0.00194 0.00000 -0.00558 -0.00571 2.06698 A22 1.37973 0.00011 0.00000 0.03177 0.03182 1.41155 A23 1.69102 0.00110 0.00000 -0.01847 -0.01846 1.67256 A24 1.76197 -0.00039 0.00000 -0.03258 -0.03275 1.72922 A25 1.81525 -0.00089 0.00000 0.01166 0.01166 1.82692 A26 1.84199 -0.00146 0.00000 -0.03630 -0.03660 1.80539 A27 1.54255 -0.00272 0.00000 0.05700 0.05702 1.59957 A28 1.59939 0.00015 0.00000 -0.02992 -0.02982 1.56957 A29 2.09440 -0.00153 0.00000 0.00569 0.00409 2.09849 A30 2.09440 0.00434 0.00000 0.00875 0.00880 2.10320 A31 2.09440 -0.00281 0.00000 -0.01445 -0.01371 2.08069 A32 0.81284 -0.00177 0.00000 -0.00787 -0.00778 0.80506 A33 1.87537 0.00237 0.00000 -0.02447 -0.02428 1.85109 A34 1.82607 -0.00427 0.00000 0.03235 0.03255 1.85862 A35 1.79840 0.00014 0.00000 -0.00391 -0.00409 1.79430 A36 1.48553 0.00132 0.00000 -0.01671 -0.01653 1.46900 A37 1.42986 -0.00210 0.00000 0.02772 0.02769 1.45755 A38 2.09440 0.00285 0.00000 0.00965 0.00968 2.10407 A39 2.09440 -0.00245 0.00000 -0.00147 -0.00150 2.09290 A40 2.09440 -0.00040 0.00000 -0.00818 -0.00822 2.08617 A41 1.88089 -0.00169 0.00000 -0.05349 -0.05359 1.82730 A42 2.00421 -0.00237 0.00000 -0.05419 -0.05388 1.95033 A43 1.71155 0.00236 0.00000 -0.02730 -0.02764 1.68391 D1 -0.19585 0.00222 0.00000 -0.03069 -0.03092 -0.22677 D2 3.03284 0.00104 0.00000 -0.01448 -0.01450 3.01835 D3 -3.03191 -0.00111 0.00000 -0.02283 -0.02327 -3.05519 D4 0.19678 -0.00229 0.00000 -0.00662 -0.00685 0.18993 D5 1.07269 0.00015 0.00000 0.00751 0.00753 1.08021 D6 -1.98181 -0.00104 0.00000 0.02372 0.02395 -1.95785 D7 1.19029 0.00028 0.00000 0.02156 0.02120 1.21149 D8 -2.25421 0.00467 0.00000 0.01761 0.01741 -2.23680 D9 -0.50999 0.00114 0.00000 0.02134 0.02108 -0.48892 D10 -0.90599 0.00417 0.00000 -0.01292 -0.01330 -0.91929 D11 -3.12558 0.00036 0.00000 -0.01036 -0.01061 -3.13619 D12 3.09220 0.00166 0.00000 -0.00315 -0.00364 3.08856 D13 0.87261 -0.00215 0.00000 -0.00059 -0.00095 0.87166 D14 0.17453 -0.00301 0.00000 -0.01882 -0.01872 0.15582 D15 -3.05433 -0.00122 0.00000 0.00642 0.00660 -3.04772 D16 -0.96022 -0.00313 0.00000 -0.01205 -0.01172 -0.97194 D17 -3.05433 -0.00148 0.00000 -0.03460 -0.03464 -3.08897 D18 0.00000 0.00030 0.00000 -0.00935 -0.00932 -0.00932 D19 2.09411 -0.00161 0.00000 -0.02783 -0.02764 2.06646 D20 1.13820 -0.00006 0.00000 0.01195 0.01170 1.14990 D21 -2.09066 0.00173 0.00000 0.03720 0.03702 -2.05364 D22 0.00344 -0.00018 0.00000 0.01873 0.01870 0.02215 D23 -0.87770 -0.00215 0.00000 -0.05503 -0.05415 -0.93185 D24 -3.12182 0.00328 0.00000 -0.02376 -0.02346 3.13790 D25 -2.07093 0.00439 0.00000 -0.00554 -0.00543 -2.07636 D26 3.07545 0.00650 0.00000 -0.00197 -0.00214 3.07331 D27 -0.96346 0.00479 0.00000 -0.00635 -0.00675 -0.97021 D28 -0.19585 0.00438 0.00000 0.05202 0.05219 -0.14366 D29 -3.03192 -0.00083 0.00000 0.00811 0.00811 -3.02381 D30 3.03284 0.00286 0.00000 0.02718 0.02716 3.06000 D31 0.19678 -0.00236 0.00000 -0.01674 -0.01692 0.17986 D32 0.93039 0.00199 0.00000 -0.00728 -0.00720 0.92319 D33 3.12424 -0.00434 0.00000 -0.02032 -0.02027 3.10396 D34 -1.22823 -0.00402 0.00000 -0.03464 -0.03441 -1.26264 D35 1.61045 0.00260 0.00000 0.01261 0.01245 1.62290 D36 0.00644 0.00092 0.00000 0.01571 0.01560 0.02205 D37 -0.01246 -0.00180 0.00000 -0.03059 -0.03091 -0.04337 D38 -2.07277 0.00034 0.00000 -0.02884 -0.02874 -2.10152 D39 2.06492 -0.00474 0.00000 -0.00834 -0.00836 2.05656 D40 2.06496 -0.00474 0.00000 -0.02758 -0.02776 2.03720 D41 -2.12923 -0.00152 0.00000 -0.02143 -0.02141 -2.15064 D42 -0.01279 -0.00183 0.00000 -0.03135 -0.03160 -0.04438 D43 -0.44839 0.00153 0.00000 0.02127 0.02164 -0.42675 D44 -2.05197 -0.00083 0.00000 0.04088 0.04126 -2.01071 D45 1.08962 -0.00139 0.00000 0.05127 0.05150 1.14113 D46 -1.53801 0.00189 0.00000 -0.05511 -0.05531 -1.59332 D47 3.14159 -0.00046 0.00000 -0.03551 -0.03569 3.10591 D48 0.00000 -0.00102 0.00000 -0.02511 -0.02544 -0.02544 D49 1.60358 0.00148 0.00000 -0.01146 -0.01153 1.59205 D50 0.00000 -0.00088 0.00000 0.00815 0.00809 0.00809 D51 3.14159 -0.00144 0.00000 0.01854 0.01834 -3.12326 D52 -0.53853 0.00029 0.00000 0.02282 0.02193 -0.51660 D53 1.01555 0.00121 0.00000 0.06786 0.06717 1.08273 D54 -2.12604 0.00162 0.00000 0.02421 0.02396 -2.10208 D55 -0.14221 0.00097 0.00000 0.01676 0.01644 -0.12577 D56 -0.70936 0.00194 0.00000 0.02585 0.02554 -0.68382 D57 0.57353 -0.00005 0.00000 0.00651 0.00644 0.57997 D58 0.00639 0.00092 0.00000 0.01560 0.01554 0.02193 D59 -1.17951 0.00088 0.00000 -0.00458 -0.00444 -1.18396 D60 -1.74666 0.00185 0.00000 0.00451 0.00466 -1.74200 D61 1.96208 0.00032 0.00000 0.00582 0.00570 1.96778 D62 1.39494 0.00129 0.00000 0.01490 0.01480 1.40973 Item Value Threshold Converged? Maximum Force 0.036554 0.000450 NO RMS Force 0.005751 0.000300 NO Maximum Displacement 0.098274 0.001800 NO RMS Displacement 0.020884 0.001200 NO Predicted change in Energy=-1.153535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913270 0.183927 0.025450 2 6 0 -1.658553 0.001370 -1.092711 3 1 0 -0.757581 -0.646487 0.694974 4 1 0 -0.725716 1.178524 0.396367 5 6 0 -2.018119 -1.381416 -1.555141 6 1 0 -1.914688 0.846121 -1.706205 7 6 0 -1.765813 -2.464431 -0.781330 8 1 0 -2.534653 -1.506495 -2.489757 9 1 0 -1.181114 -2.347919 0.119136 10 1 0 -1.926673 -3.459258 -1.163545 11 6 0 1.040738 -0.786409 -0.364471 12 6 0 0.727173 -2.042842 -0.757897 13 1 0 0.780214 0.051676 -0.978205 14 1 0 1.588257 -0.620240 0.545548 15 1 0 1.014964 -2.889831 -0.162021 16 1 0 0.195329 -2.198734 -1.676073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356119 0.000000 3 H 1.078002 2.104112 0.000000 4 H 1.077951 2.115001 1.849553 0.000000 5 C 2.483799 1.501741 2.681808 3.468714 0.000000 6 H 2.107123 1.074981 3.054904 2.438228 2.235048 7 C 2.896813 2.487697 2.549692 3.967353 1.354756 8 H 3.436957 2.234490 3.747013 4.337198 1.075155 9 H 2.547697 2.686202 1.845492 3.566517 2.106634 10 H 3.964025 3.471722 3.568270 5.038318 2.116398 11 C 2.216244 2.904670 2.091879 2.749581 3.335916 12 C 2.874576 3.159525 2.503026 3.717582 2.934231 13 H 1.972992 2.441972 2.377346 2.329605 3.196447 14 H 2.678586 3.689454 2.350739 2.934668 4.242432 15 H 3.633348 4.046347 2.984787 4.460188 3.662744 16 H 3.130694 2.935583 2.989879 4.068071 2.362623 6 7 8 9 10 6 H 0.000000 7 C 3.440539 0.000000 8 H 2.555995 2.104157 0.000000 9 H 3.751252 1.079948 3.057185 0.000000 10 H 4.339460 1.077797 2.437573 1.853700 0.000000 11 C 3.633173 3.296401 4.221230 2.758408 4.072858 12 C 4.028005 2.528491 3.731824 2.122221 3.035405 13 H 2.902348 3.584941 3.962452 3.287707 4.437144 14 H 4.414887 4.051103 5.195855 3.291827 4.830710 15 H 4.992465 2.880491 4.464499 2.279359 3.159197 16 H 3.704621 2.171921 2.931566 2.267075 2.520813 11 12 13 14 15 11 C 0.000000 12 C 1.353415 0.000000 13 H 1.070948 2.106740 0.000000 14 H 1.074953 2.112874 1.851007 0.000000 15 H 2.113299 1.074841 3.061654 2.445479 0.000000 16 H 2.104680 1.072477 2.427643 3.060636 1.855201 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 0.150027 1.397314 0.527919 2 6 0 -0.924740 1.142560 -0.258867 3 1 0 0.450223 0.666091 1.260916 4 1 0 0.518595 2.404747 0.633823 5 6 0 -1.513491 -0.237305 -0.326470 6 1 0 -1.300877 1.909233 -0.911798 7 6 0 -1.107198 -1.212450 0.521693 8 1 0 -2.309290 -0.436874 -1.021334 9 1 0 -0.258541 -1.035207 1.165629 10 1 0 -1.454174 -2.225247 0.397207 11 6 0 1.800377 0.137224 -0.246844 12 6 0 1.286388 -1.114142 -0.287224 13 1 0 1.419528 0.897889 -0.897437 14 1 0 2.620598 0.369339 0.408048 15 1 0 1.686638 -1.889746 0.340088 16 1 0 0.479122 -1.339434 -0.956382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4824889 3.3425993 2.2121159 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1405359540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912938. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.239185061 A.U. after 13 cycles Convg = 0.3184D-08 -V/T = 2.0080 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D+01 6.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D+00 8.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 3.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-08 3.17D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 1.30D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.044195806 0.004985523 0.008438012 2 6 -0.006373676 -0.029809404 -0.003668566 3 1 -0.008272445 0.009243149 0.008992831 4 1 0.007011285 0.003537857 0.001534223 5 6 -0.007177693 0.024727160 0.027493721 6 1 -0.002507898 0.003443764 -0.006774797 7 6 -0.000082061 0.009663107 -0.013639313 8 1 -0.002431088 0.002431923 -0.007387865 9 1 -0.013007346 -0.006166350 0.008833889 10 1 -0.002852295 -0.005985446 0.002207851 11 6 0.017406052 -0.021943617 -0.014907179 12 6 0.024258577 0.012844977 -0.006877739 13 1 0.021144584 0.002260633 -0.007491883 14 1 0.002839733 0.004858043 0.006860985 15 1 0.001846295 -0.008455675 0.001486589 16 1 0.012393783 -0.005635646 -0.005100758 ------------------------------------------------------------------- Cartesian Forces: Max 0.044195806 RMS 0.013019736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024034852 RMS 0.004343179 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00330 0.00169 0.00507 0.00711 0.00935 Eigenvalues --- 0.01098 0.01294 0.01369 0.01432 0.01563 Eigenvalues --- 0.01626 0.01727 0.01809 0.01955 0.02002 Eigenvalues --- 0.02038 0.02171 0.02642 0.03020 0.04882 Eigenvalues --- 0.05195 0.07048 0.07281 0.07462 0.07833 Eigenvalues --- 0.09351 0.10779 0.14274 0.21812 0.26520 Eigenvalues --- 0.30847 0.33039 0.34956 0.37815 0.37879 Eigenvalues --- 0.38180 0.38212 0.38362 0.38407 0.44117 Eigenvalues --- 0.45315 0.47775 Eigenvectors required to have negative eigenvalues: R4 A27 D46 A5 D53 1 -0.36630 0.25258 -0.24678 0.23520 0.20980 A41 D45 D1 A42 A13 1 -0.19414 0.19341 -0.18606 -0.17236 -0.16362 RFO step: Lambda0=3.569681368D-03 Lambda=-2.93157003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.02002758 RMS(Int)= 0.00054893 Iteration 2 RMS(Cart)= 0.00046416 RMS(Int)= 0.00031788 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00031788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56269 -0.00138 0.00000 0.00337 0.00265 2.56534 R2 2.03713 -0.00155 0.00000 -0.00070 -0.00055 2.03658 R3 2.03703 0.00501 0.00000 0.00410 0.00410 2.04113 R4 4.18809 0.01479 0.00000 -0.00069 -0.00121 4.18688 R5 3.72842 0.01322 0.00000 0.13274 0.13289 3.86131 R6 2.83788 -0.02403 0.00000 -0.04379 -0.04396 2.79391 R7 2.03142 0.00717 0.00000 0.00672 0.00672 2.03814 R8 4.61466 0.01070 0.00000 0.07432 0.07445 4.68911 R9 3.95308 0.01068 0.00000 0.09148 0.09163 4.04471 R10 4.73003 0.00900 0.00000 0.09790 0.09801 4.82804 R11 2.56012 -0.00343 0.00000 0.00009 -0.00006 2.56006 R12 2.03175 0.00731 0.00000 0.00694 0.00694 2.03869 R13 4.46471 0.01073 0.00000 0.10357 0.10369 4.56840 R14 2.04081 0.00336 0.00000 0.00074 0.00079 2.04159 R15 2.03674 0.00518 0.00000 0.00372 0.00372 2.04046 R16 4.10434 0.00756 0.00000 0.06179 0.06196 4.16630 R17 4.01042 0.01193 0.00000 0.07119 0.07121 4.08162 R18 2.55758 -0.00678 0.00000 -0.00018 -0.00033 2.55725 R19 2.02380 0.00311 0.00000 0.00115 0.00156 2.02536 R20 2.03137 0.00801 0.00000 0.00650 0.00650 2.03787 R21 2.03115 0.00798 0.00000 0.00622 0.00622 2.03737 R22 2.02669 0.00314 0.00000 0.00309 0.00326 2.02995 A1 2.08033 -0.00047 0.00000 -0.00022 -0.00052 2.07981 A2 2.09849 0.00306 0.00000 0.00732 0.00706 2.10555 A3 1.85515 -0.00129 0.00000 -0.01451 -0.01476 1.84039 A4 2.06226 -0.00158 0.00000 -0.01007 -0.00953 2.05273 A5 1.71160 -0.00211 0.00000 0.04500 0.04449 1.75610 A6 1.88716 -0.00185 0.00000 -0.01858 -0.01878 1.86837 A7 1.65845 -0.00128 0.00000 -0.01606 -0.01572 1.64273 A8 2.10533 0.00369 0.00000 0.00643 0.00648 2.11181 A9 2.08946 0.00060 0.00000 -0.00044 -0.00067 2.08880 A10 2.08380 -0.00419 0.00000 -0.00749 -0.00745 2.07635 A11 1.84681 0.00102 0.00000 -0.00467 -0.00529 1.84152 A12 1.82196 0.00047 0.00000 -0.02939 -0.02938 1.79258 A13 1.72633 0.00008 0.00000 -0.03924 -0.03929 1.68703 A14 2.11253 0.00578 0.00000 0.01185 0.01142 2.12394 A15 2.08269 -0.00468 0.00000 -0.00772 -0.00763 2.07506 A16 1.68100 0.00163 0.00000 0.00960 0.00933 1.69034 A17 2.08632 -0.00101 0.00000 -0.00265 -0.00264 2.08368 A18 1.94481 -0.00044 0.00000 -0.01953 -0.01935 1.92546 A19 2.08385 -0.00188 0.00000 0.00485 0.00421 2.08806 A20 2.10311 0.00454 0.00000 0.01157 0.01124 2.11435 A21 2.06698 -0.00156 0.00000 -0.00484 -0.00506 2.06193 A22 1.41155 0.00028 0.00000 0.03673 0.03675 1.44830 A23 1.67256 0.00101 0.00000 -0.01552 -0.01550 1.65706 A24 1.72922 -0.00050 0.00000 -0.03789 -0.03799 1.69123 A25 1.82692 -0.00049 0.00000 0.01182 0.01180 1.83872 A26 1.80539 -0.00123 0.00000 -0.03398 -0.03433 1.77107 A27 1.59957 -0.00203 0.00000 0.06253 0.06250 1.66207 A28 1.56957 -0.00003 0.00000 -0.02844 -0.02832 1.54125 A29 2.09849 -0.00101 0.00000 0.00511 0.00334 2.10182 A30 2.10320 0.00323 0.00000 0.00575 0.00577 2.10897 A31 2.08069 -0.00220 0.00000 -0.01276 -0.01210 2.06858 A32 0.80506 -0.00081 0.00000 -0.00794 -0.00785 0.79721 A33 1.85109 0.00185 0.00000 -0.02628 -0.02604 1.82505 A34 1.85862 -0.00290 0.00000 0.03698 0.03712 1.89574 A35 1.79430 0.00038 0.00000 -0.00466 -0.00481 1.78949 A36 1.46900 0.00091 0.00000 -0.01857 -0.01841 1.45059 A37 1.45755 -0.00180 0.00000 0.03273 0.03272 1.49027 A38 2.10407 0.00225 0.00000 0.00778 0.00776 2.11184 A39 2.09290 -0.00160 0.00000 0.00000 -0.00008 2.09281 A40 2.08617 -0.00064 0.00000 -0.00789 -0.00786 2.07831 A41 1.82730 -0.00118 0.00000 -0.05812 -0.05817 1.76913 A42 1.95033 -0.00158 0.00000 -0.05436 -0.05406 1.89627 A43 1.68391 0.00195 0.00000 -0.03282 -0.03314 1.65077 D1 -0.22677 0.00202 0.00000 -0.03540 -0.03561 -0.26239 D2 3.01835 0.00114 0.00000 -0.01813 -0.01816 3.00019 D3 -3.05519 -0.00133 0.00000 -0.02281 -0.02320 -3.07838 D4 0.18993 -0.00220 0.00000 -0.00554 -0.00574 0.18419 D5 1.08021 0.00011 0.00000 0.01012 0.01019 1.09040 D6 -1.95785 -0.00076 0.00000 0.02739 0.02765 -1.93020 D7 1.21149 -0.00029 0.00000 0.02403 0.02369 1.23518 D8 -2.23680 0.00381 0.00000 0.01478 0.01457 -2.22223 D9 -0.48892 0.00075 0.00000 0.01936 0.01905 -0.46986 D10 -0.91929 0.00299 0.00000 -0.01644 -0.01685 -0.93613 D11 -3.13619 0.00016 0.00000 -0.01164 -0.01186 3.13513 D12 3.08856 0.00128 0.00000 -0.00340 -0.00392 3.08465 D13 0.87166 -0.00155 0.00000 0.00140 0.00107 0.87273 D14 0.15582 -0.00263 0.00000 -0.02006 -0.01995 0.13586 D15 -3.04772 -0.00090 0.00000 0.00761 0.00778 -3.03994 D16 -0.97194 -0.00235 0.00000 -0.01299 -0.01269 -0.98462 D17 -3.08897 -0.00148 0.00000 -0.03687 -0.03690 -3.12586 D18 -0.00932 0.00025 0.00000 -0.00919 -0.00916 -0.01848 D19 2.06646 -0.00120 0.00000 -0.02979 -0.02963 2.03683 D20 1.14990 -0.00034 0.00000 0.00947 0.00918 1.15908 D21 -2.05364 0.00139 0.00000 0.03715 0.03691 -2.01673 D22 0.02215 -0.00006 0.00000 0.01655 0.01644 0.03859 D23 -0.93185 -0.00159 0.00000 -0.05026 -0.04931 -0.98117 D24 3.13790 0.00251 0.00000 -0.02298 -0.02271 3.11519 D25 -2.07636 0.00358 0.00000 -0.01048 -0.01039 -2.08675 D26 3.07331 0.00498 0.00000 -0.00638 -0.00650 3.06681 D27 -0.97021 0.00358 0.00000 -0.00956 -0.00990 -0.98010 D28 -0.14366 0.00389 0.00000 0.05716 0.05730 -0.08636 D29 -3.02381 -0.00068 0.00000 0.00716 0.00712 -3.01669 D30 3.06000 0.00228 0.00000 0.02960 0.02961 3.08961 D31 0.17986 -0.00229 0.00000 -0.02039 -0.02058 0.15928 D32 0.92319 0.00129 0.00000 -0.00363 -0.00372 0.91947 D33 3.10396 -0.00336 0.00000 -0.01516 -0.01519 3.08878 D34 -1.26264 -0.00301 0.00000 -0.03461 -0.03452 -1.29716 D35 1.62290 0.00238 0.00000 0.01677 0.01657 1.63947 D36 0.02205 0.00085 0.00000 0.01415 0.01402 0.03607 D37 -0.04337 -0.00174 0.00000 -0.02865 -0.02891 -0.07229 D38 -2.10152 -0.00004 0.00000 -0.02684 -0.02668 -2.12820 D39 2.05656 -0.00355 0.00000 -0.00495 -0.00504 2.05152 D40 2.03720 -0.00373 0.00000 -0.02274 -0.02290 2.01431 D41 -2.15064 -0.00123 0.00000 -0.01860 -0.01854 -2.16918 D42 -0.04438 -0.00173 0.00000 -0.02919 -0.02939 -0.07377 D43 -0.42675 0.00130 0.00000 0.01951 0.01995 -0.40680 D44 -2.01071 -0.00053 0.00000 0.04245 0.04289 -1.96782 D45 1.14113 -0.00096 0.00000 0.05532 0.05566 1.19679 D46 -1.59332 0.00149 0.00000 -0.06315 -0.06334 -1.65666 D47 3.10591 -0.00033 0.00000 -0.04021 -0.04040 3.06550 D48 -0.02544 -0.00077 0.00000 -0.02735 -0.02764 -0.05308 D49 1.59205 0.00117 0.00000 -0.01197 -0.01203 1.58002 D50 0.00809 -0.00066 0.00000 0.01097 0.01091 0.01900 D51 -3.12326 -0.00109 0.00000 0.02383 0.02368 -3.09958 D52 -0.51660 0.00015 0.00000 0.02010 0.01918 -0.49741 D53 1.08273 0.00094 0.00000 0.06825 0.06761 1.15033 D54 -2.10208 0.00140 0.00000 0.01818 0.01790 -2.08418 D55 -0.12577 0.00050 0.00000 0.01237 0.01217 -0.11361 D56 -0.68382 0.00134 0.00000 0.02342 0.02295 -0.66087 D57 0.57997 0.00001 0.00000 0.00309 0.00327 0.58324 D58 0.02193 0.00086 0.00000 0.01414 0.01405 0.03598 D59 -1.18396 0.00059 0.00000 -0.01000 -0.00974 -1.19369 D60 -1.74200 0.00143 0.00000 0.00106 0.00105 -1.74095 D61 1.96778 0.00014 0.00000 0.00265 0.00269 1.97047 D62 1.40973 0.00098 0.00000 0.01370 0.01348 1.42321 Item Value Threshold Converged? Maximum Force 0.024035 0.000450 NO RMS Force 0.004343 0.000300 NO Maximum Displacement 0.095047 0.001800 NO RMS Displacement 0.020102 0.001200 NO Predicted change in Energy=-8.318399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920994 0.178194 0.040173 2 6 0 -1.664848 -0.008534 -1.079950 3 1 0 -0.793949 -0.640977 0.728850 4 1 0 -0.712417 1.174024 0.402779 5 6 0 -2.021917 -1.367814 -1.539025 6 1 0 -1.907171 0.834977 -1.706854 7 6 0 -1.759854 -2.464435 -0.788013 8 1 0 -2.532084 -1.482042 -2.482716 9 1 0 -1.206786 -2.360657 0.134231 10 1 0 -1.918647 -3.458939 -1.177430 11 6 0 1.030876 -0.781953 -0.380793 12 6 0 0.733628 -2.046263 -0.760826 13 1 0 0.815426 0.044336 -1.028502 14 1 0 1.565737 -0.591670 0.536075 15 1 0 1.008990 -2.889512 -0.148069 16 1 0 0.234507 -2.221179 -1.695810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357521 0.000000 3 H 1.077710 2.104806 0.000000 4 H 1.080122 2.122275 1.845860 0.000000 5 C 2.469016 1.478476 2.679451 3.456346 0.000000 6 H 2.110927 1.078536 3.057836 2.448049 2.212153 7 C 2.893626 2.475017 2.561024 3.969067 1.354724 8 H 3.423006 2.211578 3.747354 4.323420 1.078829 9 H 2.556616 2.686362 1.865825 3.579173 2.109494 10 H 3.963156 3.461099 3.583260 5.041467 2.124669 11 C 2.215602 2.890316 2.140367 2.734758 3.317270 12 C 2.885755 3.163364 2.554888 3.716889 2.942604 13 H 2.043315 2.481371 2.479522 2.378878 3.210189 14 H 2.649989 3.658998 2.368061 2.885382 4.216598 15 H 3.629200 4.039536 3.012554 4.447358 3.665614 16 H 3.178963 2.980374 3.071438 4.102211 2.417491 6 7 8 9 10 6 H 0.000000 7 C 3.428133 0.000000 8 H 2.522114 2.105577 0.000000 9 H 3.753959 1.080365 3.062155 0.000000 10 H 4.326446 1.079767 2.447079 1.852950 0.000000 11 C 3.606248 3.284014 4.195580 2.786518 4.062088 12 C 4.021236 2.528450 3.734719 2.159902 3.033772 13 H 2.915100 3.603309 3.956058 3.350415 4.446377 14 H 4.373459 4.039804 5.167011 3.313258 4.826827 15 H 4.980525 2.873450 4.468865 2.295440 3.155137 16 H 3.731889 2.204709 2.969776 2.333630 2.537092 11 12 13 14 15 11 C 0.000000 12 C 1.353241 0.000000 13 H 1.071774 2.109253 0.000000 14 H 1.078393 2.119009 1.848072 0.000000 15 H 2.120482 1.078130 3.069217 2.461320 0.000000 16 H 2.105907 1.074203 2.432144 3.067374 1.855262 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 0.128736 1.399853 0.533911 2 6 0 -0.936931 1.123203 -0.260244 3 1 0 0.411077 0.694691 1.298429 4 1 0 0.502899 2.409339 0.621118 5 6 0 -1.505118 -0.240225 -0.324403 6 1 0 -1.307818 1.876042 -0.937677 7 6 0 -1.093078 -1.223076 0.511960 8 1 0 -2.289685 -0.445019 -1.036010 9 1 0 -0.275167 -1.037137 1.192870 10 1 0 -1.428287 -2.241580 0.384749 11 6 0 1.787358 0.157761 -0.250352 12 6 0 1.306546 -1.106915 -0.276311 13 1 0 1.434383 0.887133 -0.951868 14 1 0 2.591858 0.429717 0.414292 15 1 0 1.704379 -1.865750 0.378107 16 1 0 0.531284 -1.371043 -0.971378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4792202 3.3495735 2.2197436 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1506713790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912938. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.247490987 A.U. after 13 cycles Convg = 0.3020D-08 -V/T = 2.0081 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D+01 6.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D+00 7.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-08 3.46D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-15 1.29D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 60.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.037549770 0.005273063 0.009039508 2 6 -0.005209998 -0.019864893 -0.002867539 3 1 -0.006846738 0.007491706 0.008274622 4 1 0.005827782 0.002234841 0.000609545 5 6 -0.008951560 0.016848278 0.019850149 6 1 -0.001562741 0.002221523 -0.004849394 7 6 0.001198641 0.007429282 -0.010085379 8 1 -0.001326516 0.001924563 -0.005227970 9 1 -0.011840956 -0.005756706 0.007235290 10 1 -0.002694895 -0.004074897 0.001826353 11 6 0.015868315 -0.016591685 -0.012071863 12 6 0.020521520 0.008805695 -0.006559502 13 1 0.018352027 0.001614276 -0.006585517 14 1 0.001599833 0.003687024 0.004697899 15 1 0.000943240 -0.005927606 0.000939862 16 1 0.011671815 -0.005314464 -0.004226064 ------------------------------------------------------------------- Cartesian Forces: Max 0.037549770 RMS 0.010456260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015694604 RMS 0.003370704 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.00464 0.00139 0.00496 0.00677 0.00915 Eigenvalues --- 0.01067 0.01269 0.01383 0.01437 0.01557 Eigenvalues --- 0.01611 0.01719 0.01737 0.01950 0.01971 Eigenvalues --- 0.02011 0.02120 0.02639 0.02991 0.04937 Eigenvalues --- 0.05228 0.07256 0.07327 0.07526 0.07811 Eigenvalues --- 0.09522 0.10940 0.14358 0.24438 0.26782 Eigenvalues --- 0.30932 0.33254 0.34738 0.37295 0.37364 Eigenvalues --- 0.37428 0.37477 0.37627 0.37677 0.44225 Eigenvalues --- 0.45254 0.47906 Eigenvectors required to have negative eigenvalues: R4 D46 A27 A5 D1 1 -0.40415 -0.25702 0.24791 0.23560 -0.19883 A41 D53 D45 A13 A42 1 -0.19731 0.19261 0.19052 -0.17168 -0.17046 RFO step: Lambda0=4.372369041D-03 Lambda=-2.37130269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.01962578 RMS(Int)= 0.00054719 Iteration 2 RMS(Cart)= 0.00046077 RMS(Int)= 0.00032426 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00032426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56534 -0.00070 0.00000 0.00464 0.00393 2.56927 R2 2.03658 -0.00092 0.00000 -0.00008 0.00011 2.03669 R3 2.04113 0.00339 0.00000 0.00303 0.00303 2.04416 R4 4.18688 0.01259 0.00000 -0.01196 -0.01241 4.17447 R5 3.86131 0.01142 0.00000 0.12578 0.12584 3.98715 R6 2.79391 -0.01569 0.00000 -0.03042 -0.03062 2.76330 R7 2.03814 0.00491 0.00000 0.00484 0.00484 2.04297 R8 4.68911 0.00935 0.00000 0.07567 0.07580 4.76491 R9 4.04471 0.00898 0.00000 0.08651 0.08665 4.13136 R10 4.82804 0.00827 0.00000 0.09765 0.09778 4.92582 R11 2.56006 -0.00218 0.00000 0.00137 0.00113 2.56119 R12 2.03869 0.00500 0.00000 0.00497 0.00497 2.04366 R13 4.56840 0.00949 0.00000 0.10301 0.10311 4.67151 R14 2.04159 0.00236 0.00000 -0.00025 -0.00019 2.04140 R15 2.04046 0.00350 0.00000 0.00257 0.00257 2.04303 R16 4.16630 0.00663 0.00000 0.06404 0.06425 4.23055 R17 4.08162 0.01049 0.00000 0.07222 0.07224 4.15386 R18 2.55725 -0.00447 0.00000 0.00241 0.00225 2.55951 R19 2.02536 0.00233 0.00000 0.00138 0.00180 2.02716 R20 2.03787 0.00545 0.00000 0.00465 0.00465 2.04252 R21 2.03737 0.00541 0.00000 0.00424 0.00424 2.04161 R22 2.02995 0.00220 0.00000 0.00192 0.00209 2.03204 A1 2.07981 -0.00020 0.00000 0.00082 0.00048 2.08028 A2 2.10555 0.00229 0.00000 0.00420 0.00396 2.10951 A3 1.84039 -0.00114 0.00000 -0.01322 -0.01350 1.82689 A4 2.05273 -0.00112 0.00000 -0.00953 -0.00903 2.04370 A5 1.75610 -0.00192 0.00000 0.04694 0.04643 1.80252 A6 1.86837 -0.00153 0.00000 -0.01734 -0.01756 1.85081 A7 1.64273 -0.00106 0.00000 -0.01648 -0.01619 1.62654 A8 2.11181 0.00273 0.00000 0.00366 0.00363 2.11544 A9 2.08880 0.00041 0.00000 -0.00036 -0.00057 2.08822 A10 2.07635 -0.00305 0.00000 -0.00515 -0.00507 2.07128 A11 1.84152 0.00050 0.00000 -0.00538 -0.00592 1.83560 A12 1.79258 0.00033 0.00000 -0.02865 -0.02856 1.76401 A13 1.68703 0.00029 0.00000 -0.04260 -0.04260 1.64443 A14 2.12394 0.00416 0.00000 0.00748 0.00698 2.13092 A15 2.07506 -0.00340 0.00000 -0.00505 -0.00493 2.07013 A16 1.69034 0.00103 0.00000 0.00753 0.00727 1.69760 A17 2.08368 -0.00071 0.00000 -0.00157 -0.00156 2.08212 A18 1.92546 -0.00028 0.00000 -0.02111 -0.02096 1.90450 A19 2.08806 -0.00121 0.00000 0.00634 0.00566 2.09372 A20 2.11435 0.00320 0.00000 0.00831 0.00785 2.12220 A21 2.06193 -0.00125 0.00000 -0.00435 -0.00464 2.05729 A22 1.44830 0.00035 0.00000 0.04297 0.04296 1.49125 A23 1.65706 0.00091 0.00000 -0.01481 -0.01479 1.64227 A24 1.69123 -0.00053 0.00000 -0.04443 -0.04447 1.64675 A25 1.83872 -0.00025 0.00000 0.01236 0.01233 1.85105 A26 1.77107 -0.00104 0.00000 -0.03086 -0.03122 1.73985 A27 1.66207 -0.00154 0.00000 0.06451 0.06446 1.72652 A28 1.54125 -0.00016 0.00000 -0.02702 -0.02692 1.51433 A29 2.10182 -0.00065 0.00000 0.00399 0.00214 2.10396 A30 2.10897 0.00236 0.00000 0.00283 0.00283 2.11180 A31 2.06858 -0.00168 0.00000 -0.01132 -0.01081 2.05778 A32 0.79721 -0.00027 0.00000 -0.00777 -0.00771 0.78950 A33 1.82505 0.00138 0.00000 -0.02612 -0.02585 1.79920 A34 1.89574 -0.00194 0.00000 0.04260 0.04270 1.93844 A35 1.78949 0.00046 0.00000 -0.00678 -0.00692 1.78257 A36 1.45059 0.00061 0.00000 -0.01932 -0.01916 1.43143 A37 1.49027 -0.00149 0.00000 0.03959 0.03956 1.52983 A38 2.11184 0.00173 0.00000 0.00592 0.00583 2.11767 A39 2.09281 -0.00103 0.00000 0.00135 0.00127 2.09408 A40 2.07831 -0.00070 0.00000 -0.00761 -0.00756 2.07075 A41 1.76913 -0.00080 0.00000 -0.06091 -0.06087 1.70826 A42 1.89627 -0.00109 0.00000 -0.05713 -0.05680 1.83947 A43 1.65077 0.00155 0.00000 -0.04003 -0.04029 1.61048 D1 -0.26239 0.00181 0.00000 -0.04023 -0.04041 -0.30279 D2 3.00019 0.00117 0.00000 -0.02196 -0.02198 2.97821 D3 -3.07838 -0.00138 0.00000 -0.02268 -0.02299 -3.10137 D4 0.18419 -0.00202 0.00000 -0.00442 -0.00456 0.17964 D5 1.09040 0.00010 0.00000 0.00917 0.00930 1.09971 D6 -1.93020 -0.00055 0.00000 0.02743 0.02773 -1.90248 D7 1.23518 -0.00059 0.00000 0.02488 0.02457 1.25975 D8 -2.22223 0.00313 0.00000 0.01034 0.01013 -2.21210 D9 -0.46986 0.00049 0.00000 0.01499 0.01466 -0.45520 D10 -0.93613 0.00211 0.00000 -0.01597 -0.01641 -0.95254 D11 3.13513 0.00006 0.00000 -0.00960 -0.00979 3.12534 D12 3.08465 0.00099 0.00000 -0.00215 -0.00265 3.08200 D13 0.87273 -0.00106 0.00000 0.00422 0.00397 0.87669 D14 0.13586 -0.00225 0.00000 -0.01918 -0.01905 0.11682 D15 -3.03994 -0.00068 0.00000 0.01028 0.01046 -3.02948 D16 -0.98462 -0.00177 0.00000 -0.01243 -0.01215 -0.99677 D17 -3.12586 -0.00138 0.00000 -0.03700 -0.03700 3.12032 D18 -0.01848 0.00020 0.00000 -0.00754 -0.00750 -0.02598 D19 2.03683 -0.00089 0.00000 -0.03025 -0.03010 2.00673 D20 1.15908 -0.00047 0.00000 0.00626 0.00597 1.16505 D21 -2.01673 0.00110 0.00000 0.03572 0.03547 -1.98126 D22 0.03859 0.00001 0.00000 0.01301 0.01287 0.05145 D23 -0.98117 -0.00115 0.00000 -0.04335 -0.04241 -1.02358 D24 3.11519 0.00192 0.00000 -0.02062 -0.02037 3.09482 D25 -2.08675 0.00294 0.00000 -0.01284 -0.01279 -2.09954 D26 3.06681 0.00385 0.00000 -0.00780 -0.00788 3.05894 D27 -0.98010 0.00272 0.00000 -0.00819 -0.00850 -0.98860 D28 -0.08636 0.00334 0.00000 0.06260 0.06272 -0.02364 D29 -3.01669 -0.00064 0.00000 0.00613 0.00604 -3.01065 D30 3.08961 0.00181 0.00000 0.03305 0.03308 3.12269 D31 0.15928 -0.00217 0.00000 -0.02342 -0.02359 0.13568 D32 0.91947 0.00079 0.00000 0.00002 -0.00015 0.91931 D33 3.08878 -0.00264 0.00000 -0.01013 -0.01019 3.07859 D34 -1.29716 -0.00229 0.00000 -0.03719 -0.03722 -1.33438 D35 1.63947 0.00211 0.00000 0.01907 0.01883 1.65830 D36 0.03607 0.00075 0.00000 0.01266 0.01254 0.04861 D37 -0.07229 -0.00163 0.00000 -0.02677 -0.02700 -0.09929 D38 -2.12820 -0.00030 0.00000 -0.02518 -0.02496 -2.15316 D39 2.05152 -0.00265 0.00000 -0.00257 -0.00270 2.04883 D40 2.01431 -0.00294 0.00000 -0.01768 -0.01782 1.99649 D41 -2.16918 -0.00105 0.00000 -0.01516 -0.01508 -2.18426 D42 -0.07377 -0.00159 0.00000 -0.02714 -0.02733 -0.10110 D43 -0.40680 0.00111 0.00000 0.01633 0.01681 -0.38999 D44 -1.96782 -0.00026 0.00000 0.04204 0.04250 -1.92532 D45 1.19679 -0.00062 0.00000 0.05936 0.05977 1.25656 D46 -1.65666 0.00121 0.00000 -0.06912 -0.06931 -1.72597 D47 3.06550 -0.00016 0.00000 -0.04342 -0.04362 3.02189 D48 -0.05308 -0.00052 0.00000 -0.02609 -0.02634 -0.07942 D49 1.58002 0.00091 0.00000 -0.01243 -0.01247 1.56755 D50 0.01900 -0.00046 0.00000 0.01327 0.01322 0.03222 D51 -3.09958 -0.00083 0.00000 0.03060 0.03049 -3.06909 D52 -0.49741 0.00006 0.00000 0.01477 0.01383 -0.48358 D53 1.15033 0.00074 0.00000 0.06628 0.06571 1.21605 D54 -2.08418 0.00125 0.00000 0.01162 0.01131 -2.07287 D55 -0.11361 0.00025 0.00000 0.00771 0.00757 -0.10603 D56 -0.66087 0.00098 0.00000 0.01982 0.01918 -0.64169 D57 0.58324 0.00003 0.00000 0.00063 0.00103 0.58428 D58 0.03598 0.00076 0.00000 0.01274 0.01264 0.04862 D59 -1.19369 0.00039 0.00000 -0.01419 -0.01385 -1.20754 D60 -1.74095 0.00113 0.00000 -0.00208 -0.00224 -1.74319 D61 1.97047 0.00000 0.00000 0.00263 0.00279 1.97326 D62 1.42321 0.00074 0.00000 0.01474 0.01440 1.43760 Item Value Threshold Converged? Maximum Force 0.015695 0.000450 NO RMS Force 0.003371 0.000300 NO Maximum Displacement 0.087544 0.001800 NO RMS Displacement 0.019689 0.001200 NO Predicted change in Energy=-6.348015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926070 0.172372 0.054833 2 6 0 -1.670020 -0.015367 -1.067576 3 1 0 -0.830566 -0.634276 0.763198 4 1 0 -0.697341 1.168613 0.408829 5 6 0 -2.025625 -1.357947 -1.525037 6 1 0 -1.897380 0.827259 -1.705584 7 6 0 -1.751011 -2.464599 -0.792368 8 1 0 -2.527385 -1.464665 -2.477088 9 1 0 -1.234597 -2.371994 0.151935 10 1 0 -1.907649 -3.458688 -1.187449 11 6 0 1.017153 -0.776230 -0.396693 12 6 0 0.736014 -2.048467 -0.766645 13 1 0 0.850884 0.038158 -1.074828 14 1 0 1.540154 -0.567475 0.525877 15 1 0 0.999050 -2.887312 -0.138664 16 1 0 0.274884 -2.241826 -1.718621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359599 0.000000 3 H 1.077768 2.107004 0.000000 4 H 1.081723 2.127836 1.842210 0.000000 5 C 2.459042 1.462274 2.681023 3.447852 0.000000 6 H 2.114566 1.081094 3.060892 2.455068 2.196399 7 C 2.889965 2.465976 2.572369 3.969046 1.355321 8 H 3.413902 2.195965 3.750759 4.314132 1.081459 9 H 2.564843 2.688957 1.885881 3.590340 2.113351 10 H 3.961232 3.453592 3.597559 5.042307 2.130962 11 C 2.209035 2.872263 2.186221 2.714916 3.296976 12 C 2.893004 3.164341 2.606631 3.712930 2.945951 13 H 2.109908 2.521483 2.580268 2.424081 3.228947 14 H 2.617540 3.626173 2.383505 2.834446 4.188779 15 H 3.620110 4.029253 3.039246 4.430352 3.661918 16 H 3.227349 3.027148 3.156843 4.135499 2.472055 6 7 8 9 10 6 H 0.000000 7 C 3.419315 0.000000 8 H 2.499008 2.107346 0.000000 9 H 3.758308 1.080262 3.066970 0.000000 10 H 4.317165 1.081127 2.454255 1.851445 0.000000 11 C 3.574755 3.266478 4.167222 2.813864 4.046645 12 C 4.010757 2.521729 3.730444 2.198128 3.025682 13 H 2.928052 3.621248 3.954430 3.415115 4.455347 14 H 4.329127 4.021021 5.134941 3.330970 4.814762 15 H 4.964129 2.858120 4.464067 2.310666 3.142502 16 H 3.760077 2.238709 3.005322 2.407167 2.554671 11 12 13 14 15 11 C 0.000000 12 C 1.354433 0.000000 13 H 1.072726 2.112386 0.000000 14 H 1.080853 2.123814 1.845031 0.000000 15 H 2.126869 1.080374 3.075180 2.473065 0.000000 16 H 2.108655 1.075308 2.438149 3.072804 1.854005 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 0.116231 1.401266 0.539180 2 6 0 -0.942759 1.110615 -0.262427 3 1 0 0.374443 0.722662 1.335677 4 1 0 0.499717 2.410393 0.607934 5 6 0 -1.498662 -0.240508 -0.323137 6 1 0 -1.302927 1.851693 -0.962318 7 6 0 -1.080372 -1.229099 0.504278 8 1 0 -2.270879 -0.450551 -1.050540 9 1 0 -0.297398 -1.035884 1.223018 10 1 0 -1.407626 -2.251482 0.375927 11 6 0 1.771691 0.171699 -0.252939 12 6 0 1.317288 -1.104158 -0.266914 13 1 0 1.455797 0.871220 -1.002354 14 1 0 2.561170 0.474064 0.420516 15 1 0 1.708568 -1.847370 0.412604 16 1 0 0.578640 -1.403639 -0.988716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4701453 3.3646242 2.2305913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1815951088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912938. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.253836732 A.U. after 12 cycles Convg = 0.8482D-08 -V/T = 2.0082 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D+01 7.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+01 6.92D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-02 4.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-08 3.45D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-15 1.30D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 61.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.031493050 0.005157861 0.008986026 2 6 -0.004418192 -0.013038482 -0.002211306 3 1 -0.005638111 0.005987067 0.007496032 4 1 0.004767428 0.001362560 0.000020575 5 6 -0.009546911 0.011490144 0.014276659 6 1 -0.000907428 0.001393013 -0.003446025 7 6 0.001903361 0.005710296 -0.007256911 8 1 -0.000583864 0.001502848 -0.003684794 9 1 -0.010487987 -0.005216896 0.005956408 10 1 -0.002486684 -0.002737494 0.001465333 11 6 0.014102276 -0.012414438 -0.009958951 12 6 0.017043857 0.005953823 -0.006124469 13 1 0.015719006 0.001129002 -0.005727202 14 1 0.000756156 0.002724713 0.003224219 15 1 0.000288403 -0.004088639 0.000646311 16 1 0.010981741 -0.004915380 -0.003661904 ------------------------------------------------------------------- Cartesian Forces: Max 0.031493050 RMS 0.008499714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010599402 RMS 0.002663566 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.00634 0.00118 0.00485 0.00657 0.00871 Eigenvalues --- 0.01021 0.01240 0.01392 0.01437 0.01548 Eigenvalues --- 0.01588 0.01682 0.01730 0.01943 0.01962 Eigenvalues --- 0.02042 0.02095 0.02674 0.02975 0.04981 Eigenvalues --- 0.05256 0.07365 0.07421 0.07577 0.07784 Eigenvalues --- 0.09647 0.11049 0.14396 0.26300 0.27061 Eigenvalues --- 0.30907 0.33352 0.34609 0.36768 0.36827 Eigenvalues --- 0.37025 0.37115 0.37170 0.37184 0.44120 Eigenvalues --- 0.45062 0.47723 Eigenvectors required to have negative eigenvalues: R4 D46 A27 A5 D1 1 -0.43444 -0.26324 0.23807 0.22576 -0.20754 A41 D45 A37 A43 D53 1 -0.19462 0.18444 0.17618 -0.17501 0.17461 RFO step: Lambda0=4.527760605D-03 Lambda=-1.92631884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.01937316 RMS(Int)= 0.00056366 Iteration 2 RMS(Cart)= 0.00047705 RMS(Int)= 0.00033295 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56927 -0.00024 0.00000 0.00600 0.00530 2.57457 R2 2.03669 -0.00050 0.00000 0.00051 0.00070 2.03739 R3 2.04416 0.00227 0.00000 0.00232 0.00232 2.04648 R4 4.17447 0.01060 0.00000 -0.02004 -0.02038 4.15409 R5 3.98715 0.00976 0.00000 0.11694 0.11693 4.10408 R6 2.76330 -0.01004 0.00000 -0.02352 -0.02373 2.73957 R7 2.04297 0.00331 0.00000 0.00346 0.00346 2.04643 R8 4.76491 0.00806 0.00000 0.07835 0.07846 4.84337 R9 4.13136 0.00751 0.00000 0.07644 0.07660 4.20796 R10 4.92582 0.00739 0.00000 0.09541 0.09554 5.02136 R11 2.56119 -0.00126 0.00000 0.00291 0.00262 2.56380 R12 2.04366 0.00337 0.00000 0.00354 0.00354 2.04720 R13 4.67151 0.00835 0.00000 0.10236 0.10243 4.77394 R14 2.04140 0.00166 0.00000 -0.00086 -0.00078 2.04062 R15 2.04303 0.00234 0.00000 0.00183 0.00183 2.04487 R16 4.23055 0.00581 0.00000 0.06511 0.06533 4.29588 R17 4.15386 0.00905 0.00000 0.07537 0.07539 4.22924 R18 2.55951 -0.00285 0.00000 0.00486 0.00472 2.56423 R19 2.02716 0.00170 0.00000 0.00157 0.00199 2.02915 R20 2.04252 0.00365 0.00000 0.00330 0.00330 2.04582 R21 2.04161 0.00363 0.00000 0.00284 0.00284 2.04445 R22 2.03204 0.00150 0.00000 0.00088 0.00103 2.03307 A1 2.08028 0.00000 0.00000 0.00135 0.00098 2.08126 A2 2.10951 0.00168 0.00000 0.00171 0.00153 2.11105 A3 1.82689 -0.00099 0.00000 -0.01173 -0.01203 1.81486 A4 2.04370 -0.00076 0.00000 -0.00892 -0.00853 2.03517 A5 1.80252 -0.00172 0.00000 0.04473 0.04425 1.84677 A6 1.85081 -0.00125 0.00000 -0.01430 -0.01451 1.83630 A7 1.62654 -0.00087 0.00000 -0.01535 -0.01511 1.61143 A8 2.11544 0.00200 0.00000 0.00163 0.00152 2.11696 A9 2.08822 0.00027 0.00000 -0.00054 -0.00073 2.08749 A10 2.07128 -0.00219 0.00000 -0.00330 -0.00316 2.06812 A11 1.83560 0.00017 0.00000 -0.00701 -0.00749 1.82811 A12 1.76401 0.00023 0.00000 -0.02497 -0.02482 1.73919 A13 1.64443 0.00039 0.00000 -0.04289 -0.04285 1.60158 A14 2.13092 0.00295 0.00000 0.00441 0.00383 2.13475 A15 2.07013 -0.00246 0.00000 -0.00320 -0.00306 2.06706 A16 1.69760 0.00066 0.00000 0.00767 0.00743 1.70503 A17 2.08212 -0.00049 0.00000 -0.00108 -0.00105 2.08107 A18 1.90450 -0.00021 0.00000 -0.02400 -0.02388 1.88062 A19 2.09372 -0.00075 0.00000 0.00754 0.00673 2.10045 A20 2.12220 0.00220 0.00000 0.00535 0.00472 2.12692 A21 2.05729 -0.00099 0.00000 -0.00443 -0.00480 2.05248 A22 1.49125 0.00040 0.00000 0.05192 0.05189 1.54314 A23 1.64227 0.00079 0.00000 -0.01578 -0.01577 1.62650 A24 1.64675 -0.00054 0.00000 -0.05370 -0.05366 1.59310 A25 1.85105 -0.00009 0.00000 0.01326 0.01323 1.86428 A26 1.73985 -0.00089 0.00000 -0.02739 -0.02775 1.71210 A27 1.72652 -0.00115 0.00000 0.06429 0.06428 1.79080 A28 1.51433 -0.00027 0.00000 -0.02575 -0.02568 1.48865 A29 2.10396 -0.00040 0.00000 0.00228 0.00039 2.10435 A30 2.11180 0.00170 0.00000 0.00032 0.00032 2.11212 A31 2.05778 -0.00125 0.00000 -0.01029 -0.00994 2.04784 A32 0.78950 0.00004 0.00000 -0.00712 -0.00714 0.78236 A33 1.79920 0.00098 0.00000 -0.02425 -0.02401 1.77520 A34 1.93844 -0.00122 0.00000 0.04850 0.04856 1.98700 A35 1.78257 0.00045 0.00000 -0.00953 -0.00966 1.77291 A36 1.43143 0.00037 0.00000 -0.01964 -0.01946 1.41197 A37 1.52983 -0.00115 0.00000 0.04766 0.04760 1.57743 A38 2.11767 0.00131 0.00000 0.00414 0.00399 2.12166 A39 2.09408 -0.00062 0.00000 0.00243 0.00235 2.09644 A40 2.07075 -0.00067 0.00000 -0.00734 -0.00734 2.06341 A41 1.70826 -0.00054 0.00000 -0.06228 -0.06219 1.64606 A42 1.83947 -0.00081 0.00000 -0.06083 -0.06046 1.77901 A43 1.61048 0.00116 0.00000 -0.04819 -0.04841 1.56207 D1 -0.30279 0.00159 0.00000 -0.04377 -0.04389 -0.34669 D2 2.97821 0.00113 0.00000 -0.02491 -0.02491 2.95330 D3 -3.10137 -0.00133 0.00000 -0.02248 -0.02269 -3.12405 D4 0.17964 -0.00179 0.00000 -0.00362 -0.00370 0.17594 D5 1.09971 0.00008 0.00000 0.00517 0.00536 1.10507 D6 -1.90248 -0.00038 0.00000 0.02403 0.02435 -1.87813 D7 1.25975 -0.00073 0.00000 0.02347 0.02323 1.28299 D8 -2.21210 0.00256 0.00000 0.00494 0.00479 -2.20731 D9 -0.45520 0.00031 0.00000 0.00921 0.00891 -0.44629 D10 -0.95254 0.00147 0.00000 -0.01259 -0.01303 -0.96557 D11 3.12534 0.00003 0.00000 -0.00534 -0.00549 3.11985 D12 3.08200 0.00076 0.00000 0.00029 -0.00013 3.08187 D13 0.87669 -0.00068 0.00000 0.00755 0.00741 0.88410 D14 0.11682 -0.00188 0.00000 -0.01656 -0.01638 0.10044 D15 -3.02948 -0.00050 0.00000 0.01445 0.01464 -3.01485 D16 -0.99677 -0.00132 0.00000 -0.01080 -0.01054 -1.00731 D17 3.12032 -0.00123 0.00000 -0.03503 -0.03498 3.08534 D18 -0.02598 0.00015 0.00000 -0.00401 -0.00396 -0.02994 D19 2.00673 -0.00067 0.00000 -0.02927 -0.02914 1.97759 D20 1.16505 -0.00051 0.00000 0.00280 0.00254 1.16758 D21 -1.98126 0.00087 0.00000 0.03381 0.03356 -1.94770 D22 0.05145 0.00005 0.00000 0.00856 0.00838 0.05984 D23 -1.02358 -0.00081 0.00000 -0.03557 -0.03465 -1.05823 D24 3.09482 0.00147 0.00000 -0.01746 -0.01722 3.07761 D25 -2.09954 0.00240 0.00000 -0.01363 -0.01361 -2.11315 D26 3.05894 0.00297 0.00000 -0.00660 -0.00667 3.05226 D27 -0.98860 0.00208 0.00000 -0.00292 -0.00317 -0.99176 D28 -0.02364 0.00282 0.00000 0.06985 0.06995 0.04631 D29 -3.01065 -0.00061 0.00000 0.00516 0.00503 -3.00562 D30 3.12269 0.00144 0.00000 0.03863 0.03870 -3.12180 D31 0.13568 -0.00200 0.00000 -0.02606 -0.02622 0.10946 D32 0.91931 0.00045 0.00000 0.00437 0.00416 0.92348 D33 3.07859 -0.00207 0.00000 -0.00462 -0.00468 3.07391 D34 -1.33438 -0.00177 0.00000 -0.04250 -0.04264 -1.37702 D35 1.65830 0.00182 0.00000 0.02063 0.02035 1.67865 D36 0.04861 0.00065 0.00000 0.01093 0.01084 0.05945 D37 -0.09929 -0.00149 0.00000 -0.02435 -0.02460 -0.12389 D38 -2.15316 -0.00047 0.00000 -0.02276 -0.02249 -2.17565 D39 2.04883 -0.00198 0.00000 -0.00108 -0.00120 2.04763 D40 1.99649 -0.00230 0.00000 -0.01206 -0.01220 1.98429 D41 -2.18426 -0.00092 0.00000 -0.01075 -0.01065 -2.19491 D42 -0.10110 -0.00144 0.00000 -0.02452 -0.02473 -0.12584 D43 -0.38999 0.00094 0.00000 0.01173 0.01223 -0.37776 D44 -1.92532 -0.00002 0.00000 0.03997 0.04041 -1.88490 D45 1.25656 -0.00031 0.00000 0.06308 0.06351 1.32007 D46 -1.72597 0.00095 0.00000 -0.07436 -0.07450 -1.80047 D47 3.02189 -0.00002 0.00000 -0.04612 -0.04632 2.97557 D48 -0.07942 -0.00031 0.00000 -0.02301 -0.02322 -0.10264 D49 1.56755 0.00066 0.00000 -0.01334 -0.01334 1.55421 D50 0.03222 -0.00030 0.00000 0.01490 0.01484 0.04706 D51 -3.06909 -0.00059 0.00000 0.03802 0.03794 -3.03115 D52 -0.48358 0.00001 0.00000 0.00823 0.00728 -0.47630 D53 1.21605 0.00060 0.00000 0.06348 0.06298 1.27902 D54 -2.07287 0.00113 0.00000 0.00517 0.00484 -2.06803 D55 -0.10603 0.00011 0.00000 0.00174 0.00164 -0.10439 D56 -0.64169 0.00073 0.00000 0.01417 0.01336 -0.62833 D57 0.58428 0.00004 0.00000 -0.00132 -0.00070 0.58358 D58 0.04862 0.00067 0.00000 0.01110 0.01102 0.05964 D59 -1.20754 0.00024 0.00000 -0.01825 -0.01784 -1.22538 D60 -1.74319 0.00087 0.00000 -0.00582 -0.00613 -1.74932 D61 1.97326 -0.00008 0.00000 0.00399 0.00424 1.97750 D62 1.43760 0.00054 0.00000 0.01641 0.01596 1.45356 Item Value Threshold Converged? Maximum Force 0.010599 0.000450 NO RMS Force 0.002664 0.000300 NO Maximum Displacement 0.079126 0.001800 NO RMS Displacement 0.019430 0.001200 NO Predicted change in Energy=-5.022557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929165 0.167578 0.068485 2 6 0 -1.675460 -0.020055 -1.055787 3 1 0 -0.864916 -0.625080 0.796459 4 1 0 -0.682436 1.164041 0.413400 5 6 0 -2.028184 -1.350088 -1.512164 6 1 0 -1.889305 0.821733 -1.702617 7 6 0 -1.738061 -2.463934 -0.793953 8 1 0 -2.519130 -1.452643 -2.472406 9 1 0 -1.265479 -2.381565 0.173497 10 1 0 -1.891505 -3.457611 -1.193947 11 6 0 0.999898 -0.770728 -0.411725 12 6 0 0.734067 -2.050612 -0.775723 13 1 0 0.886309 0.032073 -1.115719 14 1 0 1.512162 -0.549557 0.516011 15 1 0 0.984945 -2.885351 -0.134842 16 1 0 0.316755 -2.260642 -1.744847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362406 0.000000 3 H 1.078138 2.110415 0.000000 4 H 1.082950 2.132297 1.838746 0.000000 5 C 2.451449 1.449718 2.684878 3.440884 0.000000 6 H 2.118157 1.082925 3.063988 2.459926 2.184575 7 C 2.884955 2.458662 2.583249 3.966642 1.356706 8 H 3.407233 2.184239 3.755897 4.306781 1.083333 9 H 2.573376 2.693687 1.906245 3.601224 2.118282 10 H 3.957503 3.447108 3.610932 5.040345 2.135789 11 C 2.198250 2.852344 2.226758 2.693401 3.273516 12 C 2.898171 3.163450 2.657187 3.708704 2.943317 13 H 2.171784 2.563000 2.674895 2.465870 3.249894 14 H 2.583533 3.593307 2.394756 2.786253 4.157932 15 H 3.609091 4.016941 3.065637 4.413423 3.651437 16 H 3.276697 3.076354 3.244942 4.169516 2.526261 6 7 8 9 10 6 H 0.000000 7 C 3.412353 0.000000 8 H 2.482346 2.109498 0.000000 9 H 3.764317 1.079851 3.071700 0.000000 10 H 4.309470 1.082097 2.459322 1.849239 0.000000 11 C 3.542574 3.241830 4.134607 2.840636 4.023856 12 C 3.998947 2.506509 3.717471 2.238020 3.008020 13 H 2.944834 3.636056 3.954997 3.481080 4.460971 14 H 4.286342 3.993093 5.098776 3.344975 4.792252 15 H 4.945877 2.833157 4.449202 2.326646 3.118196 16 H 3.790715 2.273279 3.037178 2.489605 2.571505 11 12 13 14 15 11 C 0.000000 12 C 1.356932 0.000000 13 H 1.073779 2.115739 0.000000 14 H 1.082600 2.127716 1.841881 0.000000 15 H 2.132725 1.081877 3.079482 2.481431 0.000000 16 H 2.112757 1.075855 2.444736 3.077058 1.851717 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 0.104174 1.403419 0.542538 2 6 0 -0.949823 1.098940 -0.265257 3 1 0 0.338698 0.753284 1.370007 4 1 0 0.494077 2.412487 0.592903 5 6 0 -1.491388 -0.244618 -0.322194 6 1 0 -1.300472 1.828238 -0.984907 7 6 0 -1.061256 -1.235300 0.498895 8 1 0 -2.248849 -0.464409 -1.064862 9 1 0 -0.320248 -1.031911 1.257590 10 1 0 -1.378303 -2.261878 0.370241 11 6 0 1.752823 0.187102 -0.254228 12 6 0 1.324090 -1.100309 -0.259053 13 1 0 1.478856 0.856919 -1.047504 14 1 0 2.527280 0.514595 0.427674 15 1 0 1.708679 -1.827872 0.443230 16 1 0 0.628566 -1.434855 -1.008579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4570655 3.3895354 2.2452226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2732288557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912938. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.258857662 A.U. after 13 cycles Convg = 0.3930D-08 -V/T = 2.0084 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D+01 7.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D+01 6.91D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-02 4.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-05 1.59D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-08 3.23D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-11 5.84D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 1.40D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 61.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.025763984 0.004781027 0.008447189 2 6 -0.003855596 -0.008340079 -0.001686823 3 1 -0.004593651 0.004704060 0.006652459 4 1 0.003801079 0.000792672 -0.000342395 5 6 -0.009380093 0.007850779 0.010177812 6 1 -0.000457428 0.000831569 -0.002415870 7 6 0.002305140 0.004314534 -0.005001404 8 1 -0.000084499 0.001138570 -0.002575260 9 1 -0.009093096 -0.004561735 0.004967449 10 1 -0.002213150 -0.001798954 0.001126851 11 6 0.012145577 -0.009084932 -0.008222098 12 6 0.013660282 0.003800581 -0.005554061 13 1 0.013252093 0.000764630 -0.004911818 14 1 0.000178898 0.001945558 0.002219489 15 1 -0.000172794 -0.002747808 0.000495497 16 1 0.010271223 -0.004390471 -0.003377017 ------------------------------------------------------------------- Cartesian Forces: Max 0.025763984 RMS 0.006899526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008732524 RMS 0.002118140 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.00850 0.00110 0.00490 0.00658 0.00834 Eigenvalues --- 0.00982 0.01228 0.01377 0.01433 0.01529 Eigenvalues --- 0.01596 0.01657 0.01732 0.01957 0.01983 Eigenvalues --- 0.02060 0.02155 0.02731 0.02970 0.05017 Eigenvalues --- 0.05282 0.07402 0.07545 0.07620 0.07761 Eigenvalues --- 0.09741 0.11130 0.14412 0.27161 0.27785 Eigenvalues --- 0.30795 0.33355 0.34542 0.36368 0.36439 Eigenvalues --- 0.36740 0.36776 0.36862 0.36964 0.43773 Eigenvalues --- 0.44793 0.47251 Eigenvectors required to have negative eigenvalues: R4 D46 A27 A5 D1 1 0.45519 0.25780 -0.22213 -0.21174 0.21149 A41 A37 A43 D47 D45 1 0.18297 -0.18162 0.17941 0.17688 -0.17578 RFO step: Lambda0=4.086308243D-03 Lambda=-1.53455956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.01944127 RMS(Int)= 0.00060027 Iteration 2 RMS(Cart)= 0.00051949 RMS(Int)= 0.00034307 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57457 0.00009 0.00000 0.00737 0.00672 2.58130 R2 2.03739 -0.00022 0.00000 0.00108 0.00126 2.03864 R3 2.04648 0.00149 0.00000 0.00181 0.00181 2.04829 R4 4.15409 0.00873 0.00000 -0.02347 -0.02372 4.13037 R5 4.10408 0.00819 0.00000 0.10707 0.10701 4.21109 R6 2.73957 -0.00622 0.00000 -0.01991 -0.02011 2.71946 R7 2.04643 0.00218 0.00000 0.00246 0.00246 2.04889 R8 4.84337 0.00683 0.00000 0.08015 0.08023 4.92360 R9 4.20796 0.00618 0.00000 0.06577 0.06596 4.27393 R10 5.02136 0.00643 0.00000 0.09233 0.09244 5.11380 R11 2.56380 -0.00055 0.00000 0.00473 0.00442 2.56822 R12 2.04720 0.00222 0.00000 0.00251 0.00251 2.04971 R13 4.77394 0.00725 0.00000 0.10261 0.10264 4.87658 R14 2.04062 0.00118 0.00000 -0.00106 -0.00094 2.03968 R15 2.04487 0.00155 0.00000 0.00138 0.00138 2.04625 R16 4.29588 0.00504 0.00000 0.06444 0.06468 4.36055 R17 4.22924 0.00764 0.00000 0.07878 0.07878 4.30803 R18 2.56423 -0.00167 0.00000 0.00736 0.00724 2.57147 R19 2.02915 0.00122 0.00000 0.00192 0.00230 2.03145 R20 2.04582 0.00239 0.00000 0.00234 0.00234 2.04815 R21 2.04445 0.00238 0.00000 0.00188 0.00188 2.04633 R22 2.03307 0.00102 0.00000 0.00028 0.00041 2.03348 A1 2.08126 0.00013 0.00000 0.00141 0.00102 2.08228 A2 2.11105 0.00120 0.00000 -0.00016 -0.00027 2.11078 A3 1.81486 -0.00085 0.00000 -0.01042 -0.01072 1.80414 A4 2.03517 -0.00048 0.00000 -0.00805 -0.00774 2.02743 A5 1.84677 -0.00148 0.00000 0.04002 0.03959 1.88636 A6 1.83630 -0.00099 0.00000 -0.01077 -0.01096 1.82534 A7 1.61143 -0.00070 0.00000 -0.01353 -0.01334 1.59809 A8 2.11696 0.00144 0.00000 -0.00005 -0.00028 2.11668 A9 2.08749 0.00017 0.00000 -0.00071 -0.00085 2.08664 A10 2.06812 -0.00155 0.00000 -0.00182 -0.00162 2.06651 A11 1.82811 -0.00004 0.00000 -0.00938 -0.00980 1.81832 A12 1.73919 0.00015 0.00000 -0.01979 -0.01961 1.71958 A13 1.60158 0.00042 0.00000 -0.04079 -0.04073 1.56085 A14 2.13475 0.00206 0.00000 0.00194 0.00126 2.13601 A15 2.06706 -0.00177 0.00000 -0.00187 -0.00172 2.06535 A16 1.70503 0.00045 0.00000 0.00910 0.00886 1.71390 A17 2.08107 -0.00033 0.00000 -0.00080 -0.00073 2.08034 A18 1.88062 -0.00019 0.00000 -0.02717 -0.02706 1.85356 A19 2.10045 -0.00044 0.00000 0.00793 0.00688 2.10733 A20 2.12692 0.00144 0.00000 0.00254 0.00174 2.12866 A21 2.05248 -0.00079 0.00000 -0.00489 -0.00538 2.04710 A22 1.54314 0.00047 0.00000 0.06198 0.06196 1.60510 A23 1.62650 0.00063 0.00000 -0.01747 -0.01748 1.60902 A24 1.59310 -0.00058 0.00000 -0.06382 -0.06370 1.52940 A25 1.86428 0.00001 0.00000 0.01392 0.01390 1.87818 A26 1.71210 -0.00079 0.00000 -0.02409 -0.02442 1.68768 A27 1.79080 -0.00081 0.00000 0.06152 0.06156 1.85236 A28 1.48865 -0.00036 0.00000 -0.02451 -0.02446 1.46419 A29 2.10435 -0.00022 0.00000 0.00008 -0.00177 2.10257 A30 2.11212 0.00119 0.00000 -0.00169 -0.00168 2.11045 A31 2.04784 -0.00090 0.00000 -0.00936 -0.00915 2.03868 A32 0.78236 0.00019 0.00000 -0.00645 -0.00656 0.77580 A33 1.77520 0.00063 0.00000 -0.02148 -0.02130 1.75390 A34 1.98700 -0.00065 0.00000 0.05405 0.05406 2.04106 A35 1.77291 0.00040 0.00000 -0.01200 -0.01216 1.76075 A36 1.41197 0.00017 0.00000 -0.01918 -0.01897 1.39300 A37 1.57743 -0.00079 0.00000 0.05577 0.05566 1.63309 A38 2.12166 0.00095 0.00000 0.00239 0.00219 2.12385 A39 2.09644 -0.00035 0.00000 0.00292 0.00284 2.09928 A40 2.06341 -0.00058 0.00000 -0.00690 -0.00700 2.05642 A41 1.64606 -0.00039 0.00000 -0.06111 -0.06102 1.58505 A42 1.77901 -0.00068 0.00000 -0.06469 -0.06428 1.71473 A43 1.56207 0.00075 0.00000 -0.05638 -0.05658 1.50549 D1 -0.34669 0.00134 0.00000 -0.04577 -0.04582 -0.39251 D2 2.95330 0.00104 0.00000 -0.02655 -0.02650 2.92680 D3 -3.12405 -0.00122 0.00000 -0.02274 -0.02285 3.13628 D4 0.17594 -0.00152 0.00000 -0.00351 -0.00354 0.17240 D5 1.10507 0.00005 0.00000 -0.00012 0.00012 1.10519 D6 -1.87813 -0.00025 0.00000 0.01911 0.01944 -1.85869 D7 1.28299 -0.00075 0.00000 0.02075 0.02058 1.30357 D8 -2.20731 0.00204 0.00000 0.00021 0.00012 -2.20719 D9 -0.44629 0.00019 0.00000 0.00370 0.00347 -0.44281 D10 -0.96557 0.00099 0.00000 -0.00837 -0.00875 -0.97431 D11 3.11985 0.00004 0.00000 -0.00050 -0.00060 3.11925 D12 3.08187 0.00058 0.00000 0.00315 0.00283 3.08470 D13 0.88410 -0.00037 0.00000 0.01102 0.01097 0.89507 D14 0.10044 -0.00150 0.00000 -0.01379 -0.01358 0.08685 D15 -3.01485 -0.00032 0.00000 0.01888 0.01906 -2.99579 D16 -1.00731 -0.00097 0.00000 -0.00863 -0.00838 -1.01569 D17 3.08534 -0.00106 0.00000 -0.03272 -0.03262 3.05272 D18 -0.02994 0.00012 0.00000 -0.00004 0.00003 -0.02992 D19 1.97759 -0.00052 0.00000 -0.02755 -0.02741 1.95018 D20 1.16758 -0.00048 0.00000 -0.00113 -0.00133 1.16625 D21 -1.94770 0.00070 0.00000 0.03154 0.03131 -1.91639 D22 0.05984 0.00006 0.00000 0.00404 0.00387 0.06371 D23 -1.05823 -0.00056 0.00000 -0.02774 -0.02686 -1.08510 D24 3.07761 0.00110 0.00000 -0.01383 -0.01360 3.06401 D25 -2.11315 0.00191 0.00000 -0.01347 -0.01348 -2.12662 D26 3.05226 0.00228 0.00000 -0.00452 -0.00463 3.04763 D27 -0.99176 0.00160 0.00000 0.00435 0.00422 -0.98755 D28 0.04631 0.00237 0.00000 0.07865 0.07874 0.12504 D29 -3.00562 -0.00057 0.00000 0.00387 0.00369 -3.00193 D30 -3.12180 0.00116 0.00000 0.04571 0.04581 -3.07599 D31 0.10946 -0.00178 0.00000 -0.02908 -0.02923 0.08022 D32 0.92348 0.00025 0.00000 0.00885 0.00867 0.93214 D33 3.07391 -0.00158 0.00000 0.00098 0.00093 3.07484 D34 -1.37702 -0.00141 0.00000 -0.05019 -0.05046 -1.42747 D35 1.67865 0.00152 0.00000 0.02182 0.02151 1.70016 D36 0.05945 0.00055 0.00000 0.00915 0.00914 0.06859 D37 -0.12389 -0.00132 0.00000 -0.02169 -0.02201 -0.14590 D38 -2.17565 -0.00056 0.00000 -0.01983 -0.01952 -2.19516 D39 2.04763 -0.00146 0.00000 0.00009 0.00001 2.04763 D40 1.98429 -0.00177 0.00000 -0.00662 -0.00679 1.97751 D41 -2.19491 -0.00080 0.00000 -0.00614 -0.00604 -2.20095 D42 -0.12584 -0.00126 0.00000 -0.02160 -0.02187 -0.14771 D43 -0.37776 0.00077 0.00000 0.00722 0.00773 -0.37002 D44 -1.88490 0.00018 0.00000 0.03679 0.03719 -1.84772 D45 1.32007 -0.00002 0.00000 0.06705 0.06745 1.38752 D46 -1.80047 0.00067 0.00000 -0.07650 -0.07656 -1.87703 D47 2.97557 0.00008 0.00000 -0.04694 -0.04710 2.92846 D48 -0.10264 -0.00012 0.00000 -0.01667 -0.01684 -0.11948 D49 1.55421 0.00041 0.00000 -0.01425 -0.01421 1.54000 D50 0.04706 -0.00018 0.00000 0.01532 0.01525 0.06231 D51 -3.03115 -0.00038 0.00000 0.04558 0.04551 -2.98564 D52 -0.47630 -0.00003 0.00000 0.00175 0.00083 -0.47547 D53 1.27902 0.00052 0.00000 0.05919 0.05873 1.33775 D54 -2.06803 0.00102 0.00000 0.00003 -0.00030 -2.06832 D55 -0.10439 0.00002 0.00000 -0.00468 -0.00480 -0.10919 D56 -0.62833 0.00053 0.00000 0.00735 0.00636 -0.62197 D57 0.58358 0.00005 0.00000 -0.00264 -0.00182 0.58176 D58 0.05964 0.00056 0.00000 0.00938 0.00934 0.06898 D59 -1.22538 0.00011 0.00000 -0.02246 -0.02200 -1.24738 D60 -1.74932 0.00062 0.00000 -0.01044 -0.01084 -1.76016 D61 1.97750 -0.00014 0.00000 0.00648 0.00681 1.98431 D62 1.45356 0.00037 0.00000 0.01851 0.01797 1.47153 Item Value Threshold Converged? Maximum Force 0.008733 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 0.082361 0.001800 NO RMS Displacement 0.019502 0.001200 NO Predicted change in Energy=-4.084411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931271 0.164587 0.080900 2 6 0 -1.682183 -0.022847 -1.044647 3 1 0 -0.896041 -0.613104 0.827741 4 1 0 -0.668894 1.161393 0.416149 5 6 0 -2.029289 -1.343142 -1.499922 6 1 0 -1.885192 0.818033 -1.698291 7 6 0 -1.719971 -2.461712 -0.792728 8 1 0 -2.506975 -1.444730 -2.468418 9 1 0 -1.299713 -2.388972 0.198782 10 1 0 -1.868925 -3.455067 -1.197174 11 6 0 0.980128 -0.766537 -0.425884 12 6 0 0.727881 -2.053772 -0.787918 13 1 0 0.920674 0.025180 -1.150636 14 1 0 1.482962 -0.538672 0.506820 15 1 0 0.966966 -2.885129 -0.136542 16 1 0 0.360339 -2.277952 -1.774114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365964 0.000000 3 H 1.078803 2.114772 0.000000 4 H 1.083907 2.136142 1.835713 0.000000 5 C 2.444972 1.439075 2.689836 3.434340 0.000000 6 H 2.121905 1.084225 3.067151 2.463358 2.175038 7 C 2.877971 2.452133 2.592707 3.961443 1.359044 8 H 3.401730 2.174663 3.761831 4.300133 1.084660 9 H 2.582694 2.700175 1.926719 3.612515 2.124061 10 H 3.951526 3.440679 3.622642 5.035334 2.139533 11 C 2.185696 2.832639 2.261664 2.673052 3.246940 12 C 2.903231 3.162116 2.706104 3.706487 2.934949 13 H 2.228412 2.605458 2.760767 2.504500 3.270564 14 H 2.550392 3.562480 2.401704 2.743888 4.124329 15 H 3.598798 4.004411 3.092367 4.399527 3.635116 16 H 3.327962 3.128821 3.334645 4.205432 2.580576 6 7 8 9 10 6 H 0.000000 7 C 3.406475 0.000000 8 H 2.469779 2.112241 0.000000 9 H 3.771810 1.079351 3.076203 0.000000 10 H 4.302414 1.082829 2.462645 1.846417 0.000000 11 C 3.512825 3.209163 4.097777 2.867086 3.992517 12 C 3.988006 2.481615 3.695849 2.279709 2.979013 13 H 2.966720 3.644961 3.955498 3.546714 4.460510 14 H 4.248249 3.955463 5.058910 3.355857 4.758582 15 H 4.928212 2.798123 4.425003 2.344451 3.080917 16 H 3.825347 2.307504 3.065584 2.580778 2.586132 11 12 13 14 15 11 C 0.000000 12 C 1.360762 0.000000 13 H 1.074996 2.119145 0.000000 14 H 1.083836 2.131203 1.838819 0.000000 15 H 2.138299 1.082869 3.082276 2.487173 0.000000 16 H 2.118074 1.076069 2.450942 3.080266 1.848865 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 0.084217 1.407642 0.543615 2 6 0 -0.964865 1.082887 -0.268677 3 1 0 0.300346 0.788298 1.400071 4 1 0 0.472122 2.419266 0.575280 5 6 0 -1.481473 -0.259233 -0.321272 6 1 0 -1.312286 1.798461 -1.005424 7 6 0 -1.028270 -1.246185 0.495755 8 1 0 -2.220507 -0.497093 -1.078727 9 1 0 -0.338781 -1.026377 1.296561 10 1 0 -1.327311 -2.278976 0.367549 11 6 0 1.730440 0.211696 -0.254464 12 6 0 1.332707 -1.089640 -0.252375 13 1 0 1.498031 0.851379 -1.086575 14 1 0 2.488433 0.563480 0.435750 15 1 0 1.714396 -1.799928 0.470405 16 1 0 0.689022 -1.461513 -1.030389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4407643 3.4239972 2.2632208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4268246872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912938. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.262943527 A.U. after 13 cycles Convg = 0.8266D-08 -V/T = 2.0085 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D+02 7.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D+01 6.89D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-08 2.93D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-11 5.72D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-15 1.52D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 62.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.020131299 0.004148128 0.007462284 2 6 -0.003411786 -0.005129859 -0.001259225 3 1 -0.003659393 0.003639528 0.005733998 4 1 0.002908615 0.000429542 -0.000535083 5 6 -0.008677201 0.005390639 0.007135571 6 1 -0.000168919 0.000460217 -0.001642612 7 6 0.002607609 0.003091839 -0.003226256 8 1 0.000234748 0.000813869 -0.001765770 9 1 -0.007685529 -0.003786104 0.004175568 10 1 -0.001873975 -0.001145579 0.000816018 11 6 0.009952202 -0.006333000 -0.006637921 12 6 0.010106254 0.002132372 -0.004758456 13 1 0.010880702 0.000527726 -0.004099251 14 1 -0.000170150 0.001307321 0.001522895 15 1 -0.000436790 -0.001773716 0.000399153 16 1 0.009524913 -0.003772922 -0.003320914 ------------------------------------------------------------------- Cartesian Forces: Max 0.020131299 RMS 0.005482629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006884423 RMS 0.001662770 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01146 0.00110 0.00509 0.00659 0.00818 Eigenvalues --- 0.00969 0.01220 0.01355 0.01415 0.01513 Eigenvalues --- 0.01586 0.01672 0.01764 0.01976 0.02037 Eigenvalues --- 0.02081 0.02292 0.02793 0.02962 0.05042 Eigenvalues --- 0.05301 0.07432 0.07628 0.07654 0.07765 Eigenvalues --- 0.09808 0.11194 0.14410 0.27283 0.28743 Eigenvalues --- 0.30626 0.33260 0.34479 0.36081 0.36172 Eigenvalues --- 0.36495 0.36567 0.36662 0.36817 0.43253 Eigenvalues --- 0.44433 0.46531 Eigenvectors required to have negative eigenvalues: R4 D46 D1 A27 A5 1 0.46366 0.24237 0.21017 -0.20352 -0.19659 A37 A24 A43 A22 D28 1 -0.18272 0.18199 0.18054 -0.18002 -0.18002 RFO step: Lambda0=2.887050831D-03 Lambda=-1.18122256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.01944796 RMS(Int)= 0.00062582 Iteration 2 RMS(Cart)= 0.00055888 RMS(Int)= 0.00034327 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00034327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58130 0.00033 0.00000 0.00775 0.00723 2.58853 R2 2.03864 -0.00003 0.00000 0.00157 0.00172 2.04036 R3 2.04829 0.00094 0.00000 0.00139 0.00139 2.04968 R4 4.13037 0.00688 0.00000 -0.01390 -0.01407 4.11630 R5 4.21109 0.00665 0.00000 0.10028 0.10021 4.31129 R6 2.71946 -0.00365 0.00000 -0.01690 -0.01710 2.70235 R7 2.04889 0.00139 0.00000 0.00175 0.00175 2.05064 R8 4.92360 0.00560 0.00000 0.08319 0.08324 5.00684 R9 4.27393 0.00491 0.00000 0.05874 0.05897 4.33290 R10 5.11380 0.00540 0.00000 0.08976 0.08985 5.20364 R11 2.56822 0.00001 0.00000 0.00628 0.00595 2.57417 R12 2.04971 0.00140 0.00000 0.00176 0.00176 2.05147 R13 4.87658 0.00614 0.00000 0.10910 0.10908 4.98567 R14 2.03968 0.00084 0.00000 -0.00069 -0.00058 2.03910 R15 2.04625 0.00100 0.00000 0.00115 0.00115 2.04740 R16 4.36055 0.00424 0.00000 0.06585 0.06607 4.42662 R17 4.30803 0.00620 0.00000 0.07886 0.07884 4.38687 R18 2.57147 -0.00076 0.00000 0.00887 0.00879 2.58025 R19 2.03145 0.00088 0.00000 0.00248 0.00277 2.03421 R20 2.04815 0.00151 0.00000 0.00167 0.00167 2.04982 R21 2.04633 0.00151 0.00000 0.00131 0.00131 2.04764 R22 2.03348 0.00076 0.00000 0.00046 0.00061 2.03408 A1 2.08228 0.00019 0.00000 0.00181 0.00147 2.08375 A2 2.11078 0.00082 0.00000 -0.00108 -0.00112 2.10965 A3 1.80414 -0.00070 0.00000 -0.00986 -0.01010 1.79403 A4 2.02743 -0.00028 0.00000 -0.00670 -0.00645 2.02098 A5 1.88636 -0.00120 0.00000 0.03063 0.03032 1.91668 A6 1.82534 -0.00076 0.00000 -0.00757 -0.00775 1.81759 A7 1.59809 -0.00055 0.00000 -0.01161 -0.01147 1.58662 A8 2.11668 0.00101 0.00000 -0.00068 -0.00103 2.11565 A9 2.08664 0.00009 0.00000 -0.00097 -0.00105 2.08560 A10 2.06651 -0.00106 0.00000 -0.00107 -0.00079 2.06571 A11 1.81832 -0.00015 0.00000 -0.01211 -0.01244 1.80588 A12 1.71958 0.00009 0.00000 -0.01317 -0.01302 1.70655 A13 1.56085 0.00039 0.00000 -0.03468 -0.03465 1.52620 A14 2.13601 0.00140 0.00000 0.00017 -0.00056 2.13546 A15 2.06535 -0.00124 0.00000 -0.00135 -0.00118 2.06417 A16 1.71390 0.00034 0.00000 0.01099 0.01077 1.72466 A17 2.08034 -0.00021 0.00000 -0.00050 -0.00042 2.07992 A18 1.85356 -0.00023 0.00000 -0.02855 -0.02841 1.82515 A19 2.10733 -0.00026 0.00000 0.00665 0.00529 2.11262 A20 2.12866 0.00089 0.00000 -0.00018 -0.00111 2.12755 A21 2.04710 -0.00060 0.00000 -0.00546 -0.00605 2.04104 A22 1.60510 0.00057 0.00000 0.06802 0.06798 1.67308 A23 1.60902 0.00045 0.00000 -0.01839 -0.01842 1.59061 A24 1.52940 -0.00064 0.00000 -0.06968 -0.06953 1.45988 A25 1.87818 0.00006 0.00000 0.01315 0.01314 1.89133 A26 1.68768 -0.00070 0.00000 -0.02182 -0.02210 1.66558 A27 1.85236 -0.00051 0.00000 0.05381 0.05388 1.90624 A28 1.46419 -0.00042 0.00000 -0.02413 -0.02409 1.44010 A29 2.10257 -0.00010 0.00000 -0.00138 -0.00294 2.09964 A30 2.11045 0.00079 0.00000 -0.00307 -0.00301 2.10743 A31 2.03868 -0.00061 0.00000 -0.00823 -0.00807 2.03061 A32 0.77580 0.00026 0.00000 -0.00508 -0.00534 0.77046 A33 1.75390 0.00035 0.00000 -0.01869 -0.01862 1.73528 A34 2.04106 -0.00019 0.00000 0.05917 0.05912 2.10018 A35 1.76075 0.00032 0.00000 -0.01242 -0.01267 1.74808 A36 1.39300 0.00000 0.00000 -0.01828 -0.01805 1.37495 A37 1.63309 -0.00040 0.00000 0.06223 0.06210 1.69518 A38 2.12385 0.00065 0.00000 0.00029 0.00006 2.12390 A39 2.09928 -0.00018 0.00000 0.00369 0.00356 2.10283 A40 2.05642 -0.00047 0.00000 -0.00698 -0.00722 2.04920 A41 1.58505 -0.00032 0.00000 -0.05578 -0.05571 1.52934 A42 1.71473 -0.00067 0.00000 -0.06849 -0.06802 1.64671 A43 1.50549 0.00033 0.00000 -0.06319 -0.06334 1.44215 D1 -0.39251 0.00104 0.00000 -0.04287 -0.04281 -0.43532 D2 2.92680 0.00089 0.00000 -0.02488 -0.02478 2.90203 D3 3.13628 -0.00108 0.00000 -0.02375 -0.02376 3.11252 D4 0.17240 -0.00123 0.00000 -0.00575 -0.00572 0.16668 D5 1.10519 0.00000 0.00000 -0.00558 -0.00531 1.09988 D6 -1.85869 -0.00016 0.00000 0.01241 0.01273 -1.84596 D7 1.30357 -0.00070 0.00000 0.01520 0.01513 1.31870 D8 -2.20719 0.00155 0.00000 -0.00192 -0.00193 -2.20912 D9 -0.44281 0.00010 0.00000 -0.00137 -0.00145 -0.44427 D10 -0.97431 0.00065 0.00000 -0.00375 -0.00399 -0.97830 D11 3.11925 0.00008 0.00000 0.00513 0.00508 3.12432 D12 3.08470 0.00044 0.00000 0.00629 0.00608 3.09078 D13 0.89507 -0.00013 0.00000 0.01517 0.01514 0.91021 D14 0.08685 -0.00115 0.00000 -0.01243 -0.01220 0.07465 D15 -2.99579 -0.00015 0.00000 0.02112 0.02128 -2.97450 D16 -1.01569 -0.00068 0.00000 -0.00656 -0.00631 -1.02200 D17 3.05272 -0.00089 0.00000 -0.03021 -0.03006 3.02266 D18 -0.02992 0.00011 0.00000 0.00334 0.00342 -0.02649 D19 1.95018 -0.00042 0.00000 -0.02435 -0.02417 1.92600 D20 1.16625 -0.00042 0.00000 -0.00579 -0.00591 1.16034 D21 -1.91639 0.00057 0.00000 0.02776 0.02757 -1.88881 D22 0.06371 0.00004 0.00000 0.00008 -0.00002 0.06368 D23 -1.08510 -0.00036 0.00000 -0.01937 -0.01854 -1.10364 D24 3.06401 0.00081 0.00000 -0.00895 -0.00873 3.05528 D25 -2.12662 0.00144 0.00000 -0.01035 -0.01036 -2.13698 D26 3.04763 0.00169 0.00000 -0.00054 -0.00069 3.04694 D27 -0.98755 0.00125 0.00000 0.01370 0.01372 -0.97383 D28 0.12504 0.00200 0.00000 0.08498 0.08502 0.21006 D29 -3.00193 -0.00049 0.00000 0.00116 0.00097 -3.00096 D30 -3.07599 0.00096 0.00000 0.05113 0.05122 -3.02477 D31 0.08022 -0.00153 0.00000 -0.03269 -0.03283 0.04740 D32 0.93214 0.00014 0.00000 0.01218 0.01202 0.94416 D33 3.07484 -0.00115 0.00000 0.00527 0.00523 3.08007 D34 -1.42747 -0.00117 0.00000 -0.05756 -0.05792 -1.48539 D35 1.70016 0.00122 0.00000 0.02250 0.02215 1.72231 D36 0.06859 0.00045 0.00000 0.00829 0.00835 0.07694 D37 -0.14590 -0.00112 0.00000 -0.02057 -0.02099 -0.16689 D38 -2.19516 -0.00057 0.00000 -0.01816 -0.01784 -2.21300 D39 2.04763 -0.00104 0.00000 0.00058 0.00057 2.04820 D40 1.97751 -0.00129 0.00000 -0.00248 -0.00264 1.97486 D41 -2.20095 -0.00066 0.00000 -0.00314 -0.00307 -2.20402 D42 -0.14771 -0.00106 0.00000 -0.02039 -0.02078 -0.16849 D43 -0.37002 0.00060 0.00000 0.00384 0.00427 -0.36576 D44 -1.84772 0.00032 0.00000 0.03290 0.03320 -1.81452 D45 1.38752 0.00026 0.00000 0.07167 0.07198 1.45950 D46 -1.87703 0.00039 0.00000 -0.07173 -0.07173 -1.94876 D47 2.92846 0.00011 0.00000 -0.04267 -0.04280 2.88566 D48 -0.11948 0.00005 0.00000 -0.00389 -0.00402 -0.12350 D49 1.54000 0.00018 0.00000 -0.01613 -0.01606 1.52394 D50 0.06231 -0.00009 0.00000 0.01293 0.01286 0.07517 D51 -2.98564 -0.00016 0.00000 0.05170 0.05165 -2.93399 D52 -0.47547 -0.00007 0.00000 -0.00424 -0.00502 -0.48049 D53 1.33775 0.00046 0.00000 0.05134 0.05098 1.38874 D54 -2.06832 0.00086 0.00000 -0.00131 -0.00159 -2.06991 D55 -0.10919 -0.00006 0.00000 -0.01096 -0.01114 -0.12032 D56 -0.62197 0.00032 0.00000 0.00040 -0.00075 -0.62272 D57 0.58176 0.00007 0.00000 -0.00287 -0.00188 0.57988 D58 0.06898 0.00045 0.00000 0.00849 0.00851 0.07749 D59 -1.24738 -0.00002 0.00000 -0.02765 -0.02716 -1.27454 D60 -1.76016 0.00036 0.00000 -0.01629 -0.01677 -1.77693 D61 1.98431 -0.00013 0.00000 0.00930 0.00965 1.99396 D62 1.47153 0.00025 0.00000 0.02066 0.02004 1.49157 Item Value Threshold Converged? Maximum Force 0.006884 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.088970 0.001800 NO RMS Displacement 0.019511 0.001200 NO Predicted change in Energy=-3.529067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934935 0.165122 0.092254 2 6 0 -1.691494 -0.023544 -1.033954 3 1 0 -0.922710 -0.597671 0.856306 4 1 0 -0.658989 1.162622 0.416748 5 6 0 -2.029923 -1.336623 -1.488111 6 1 0 -1.887551 0.816153 -1.692758 7 6 0 -1.697283 -2.457811 -0.789638 8 1 0 -2.493031 -1.439457 -2.464566 9 1 0 -1.335323 -2.394466 0.224912 10 1 0 -1.841738 -3.450798 -1.198224 11 6 0 0.961548 -0.765206 -0.439364 12 6 0 0.719244 -2.058993 -0.802341 13 1 0 0.953731 0.016925 -1.178942 14 1 0 1.455103 -0.535607 0.498879 15 1 0 0.946426 -2.887539 -0.142032 16 1 0 0.407420 -2.295550 -1.805049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369789 0.000000 3 H 1.079712 2.119843 0.000000 4 H 1.084643 2.139531 1.833410 0.000000 5 C 2.439629 1.430024 2.695971 3.428436 0.000000 6 H 2.125462 1.085151 3.070431 2.465649 2.167163 7 C 2.870311 2.446503 2.601772 3.954865 1.362194 8 H 3.397008 2.166546 3.768647 4.293774 1.085592 9 H 2.594108 2.707927 1.948687 3.625894 2.129776 10 H 3.944934 3.434477 3.634012 5.028984 2.142238 11 C 2.178251 2.818197 2.292871 2.659998 3.221069 12 C 2.912610 3.163598 2.753649 3.710055 2.924040 13 H 2.281439 2.649505 2.835665 2.541597 3.290876 14 H 2.523617 3.537352 2.405327 2.712953 4.090863 15 H 3.593487 3.994573 3.119911 4.392426 3.616064 16 H 3.384758 3.187795 3.425617 4.246477 2.638301 6 7 8 9 10 6 H 0.000000 7 C 3.401568 0.000000 8 H 2.459688 2.115572 0.000000 9 H 3.780276 1.079046 3.079874 0.000000 10 H 4.295758 1.083436 2.464407 1.843261 0.000000 11 C 3.491284 3.171275 4.060810 2.893332 3.955590 12 C 3.981794 2.449248 3.669540 2.321430 2.941509 13 H 2.995940 3.647430 3.956519 3.609069 4.454226 14 H 4.219463 3.910585 5.018636 3.364059 4.716743 15 H 4.914623 2.755586 4.395562 2.363080 3.034248 16 H 3.868100 2.342469 3.095234 2.677252 2.600298 11 12 13 14 15 11 C 0.000000 12 C 1.365412 0.000000 13 H 1.076460 2.122792 0.000000 14 H 1.084717 2.134331 1.836232 0.000000 15 H 2.143113 1.083563 3.084015 2.490202 0.000000 16 H 2.124643 1.076390 2.457236 3.082714 1.845699 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 0.043188 1.416033 0.542363 2 6 0 -0.996720 1.054943 -0.272822 3 1 0 0.253243 0.829845 1.424428 4 1 0 0.413123 2.435572 0.554099 5 6 0 -1.467259 -0.294619 -0.320197 6 1 0 -1.353367 1.751802 -1.024316 7 6 0 -0.972759 -1.268037 0.494359 8 1 0 -2.182558 -0.562933 -1.091471 9 1 0 -0.344832 -1.022728 1.336898 10 1 0 -1.239344 -2.310515 0.367846 11 6 0 1.705743 0.255831 -0.254265 12 6 0 1.352982 -1.063197 -0.245767 13 1 0 1.506954 0.865632 -1.118783 14 1 0 2.441764 0.637557 0.445142 15 1 0 1.740136 -1.751206 0.496437 16 1 0 0.773829 -1.478748 -1.052312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4199554 3.4604762 2.2802467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5448131380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912924. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.266488364 A.U. after 13 cycles Convg = 0.6826D-08 -V/T = 2.0087 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+02 7.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D+01 6.87D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-02 4.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-08 2.70D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-11 5.15D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-15 1.76D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 62.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.014651635 0.003289000 0.006046297 2 6 -0.002922629 -0.002966248 -0.000865133 3 1 -0.002772492 0.002796074 0.004708847 4 1 0.002087820 0.000208532 -0.000600548 5 6 -0.007594847 0.003688984 0.004828768 6 1 -0.000017834 0.000224671 -0.001050683 7 6 0.002823640 0.002029667 -0.001908028 8 1 0.000403094 0.000517476 -0.001162139 9 1 -0.006195594 -0.002949884 0.003465474 10 1 -0.001474187 -0.000697837 0.000544229 11 6 0.007564440 -0.004080696 -0.005126069 12 6 0.006306769 0.000914913 -0.003763893 13 1 0.008604146 0.000353911 -0.003239775 14 1 -0.000336955 0.000789707 0.001021179 15 1 -0.000492280 -0.001065866 0.000311256 16 1 0.008668544 -0.003052405 -0.003209783 ------------------------------------------------------------------- Cartesian Forces: Max 0.014651635 RMS 0.004172092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005109168 RMS 0.001258028 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01477 0.00113 0.00536 0.00672 0.00804 Eigenvalues --- 0.00987 0.01208 0.01315 0.01391 0.01513 Eigenvalues --- 0.01579 0.01680 0.01816 0.01992 0.02110 Eigenvalues --- 0.02143 0.02449 0.02852 0.02960 0.05055 Eigenvalues --- 0.05311 0.07448 0.07654 0.07680 0.07819 Eigenvalues --- 0.09859 0.11253 0.14402 0.27234 0.29325 Eigenvalues --- 0.30474 0.33062 0.34392 0.35872 0.35985 Eigenvalues --- 0.36310 0.36416 0.36529 0.36701 0.42720 Eigenvalues --- 0.44015 0.45731 Eigenvectors required to have negative eigenvalues: R4 D46 D1 D28 A24 1 -0.46141 -0.22454 -0.20588 0.19159 -0.18681 A27 A22 A5 D51 A37 1 0.18670 0.18598 0.18269 0.18153 0.18029 RFO step: Lambda0=1.455608486D-03 Lambda=-8.65911466D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.01921670 RMS(Int)= 0.00061775 Iteration 2 RMS(Cart)= 0.00056530 RMS(Int)= 0.00033497 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00033497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58853 0.00043 0.00000 0.00632 0.00598 2.59451 R2 2.04036 0.00007 0.00000 0.00182 0.00195 2.04231 R3 2.04968 0.00055 0.00000 0.00097 0.00097 2.05065 R4 4.11630 0.00505 0.00000 0.00971 0.00960 4.12589 R5 4.31129 0.00511 0.00000 0.09987 0.09982 4.41112 R6 2.70235 -0.00194 0.00000 -0.01286 -0.01304 2.68932 R7 2.05064 0.00082 0.00000 0.00126 0.00126 2.05189 R8 5.00684 0.00439 0.00000 0.09066 0.09066 5.09750 R9 4.33290 0.00368 0.00000 0.05697 0.05727 4.39016 R10 5.20364 0.00428 0.00000 0.08766 0.08771 5.29135 R11 2.57417 0.00043 0.00000 0.00687 0.00650 2.58067 R12 2.05147 0.00083 0.00000 0.00119 0.00119 2.05266 R13 4.98567 0.00499 0.00000 0.11932 0.11929 5.10495 R14 2.03910 0.00064 0.00000 0.00030 0.00032 2.03942 R15 2.04740 0.00063 0.00000 0.00105 0.00105 2.04845 R16 4.42662 0.00337 0.00000 0.07056 0.07072 4.49734 R17 4.38687 0.00471 0.00000 0.07412 0.07412 4.46099 R18 2.58025 -0.00015 0.00000 0.00828 0.00822 2.58848 R19 2.03421 0.00062 0.00000 0.00289 0.00306 2.03728 R20 2.04982 0.00090 0.00000 0.00111 0.00111 2.05093 R21 2.04764 0.00091 0.00000 0.00099 0.00099 2.04863 R22 2.03408 0.00060 0.00000 0.00109 0.00131 2.03539 A1 2.08375 0.00019 0.00000 0.00307 0.00280 2.08656 A2 2.10965 0.00053 0.00000 -0.00113 -0.00113 2.10852 A3 1.79403 -0.00055 0.00000 -0.00975 -0.00990 1.78414 A4 2.02098 -0.00015 0.00000 -0.00493 -0.00469 2.01629 A5 1.91668 -0.00088 0.00000 0.01684 0.01667 1.93335 A6 1.81759 -0.00054 0.00000 -0.00514 -0.00532 1.81227 A7 1.58662 -0.00042 0.00000 -0.01020 -0.01011 1.57651 A8 2.11565 0.00068 0.00000 0.00027 -0.00013 2.11552 A9 2.08560 0.00003 0.00000 -0.00147 -0.00150 2.08410 A10 2.06571 -0.00069 0.00000 -0.00127 -0.00094 2.06477 A11 1.80588 -0.00020 0.00000 -0.01410 -0.01430 1.79158 A12 1.70655 0.00004 0.00000 -0.00613 -0.00606 1.70049 A13 1.52620 0.00030 0.00000 -0.02537 -0.02539 1.50082 A14 2.13546 0.00089 0.00000 -0.00078 -0.00148 2.13398 A15 2.06417 -0.00082 0.00000 -0.00155 -0.00136 2.06280 A16 1.72466 0.00028 0.00000 0.01154 0.01134 1.73601 A17 2.07992 -0.00013 0.00000 -0.00033 -0.00029 2.07963 A18 1.82515 -0.00026 0.00000 -0.02750 -0.02731 1.79784 A19 2.11262 -0.00019 0.00000 0.00391 0.00240 2.11503 A20 2.12755 0.00051 0.00000 -0.00275 -0.00368 2.12387 A21 2.04104 -0.00044 0.00000 -0.00606 -0.00667 2.03437 A22 1.67308 0.00066 0.00000 0.06654 0.06646 1.73954 A23 1.59061 0.00027 0.00000 -0.01789 -0.01788 1.57273 A24 1.45988 -0.00070 0.00000 -0.06826 -0.06817 1.39170 A25 1.89133 0.00009 0.00000 0.01015 0.01014 1.90147 A26 1.66558 -0.00059 0.00000 -0.02145 -0.02165 1.64393 A27 1.90624 -0.00024 0.00000 0.04210 0.04216 1.94840 A28 1.44010 -0.00044 0.00000 -0.02572 -0.02568 1.41442 A29 2.09964 -0.00002 0.00000 -0.00133 -0.00242 2.09722 A30 2.10743 0.00047 0.00000 -0.00315 -0.00303 2.10440 A31 2.03061 -0.00040 0.00000 -0.00663 -0.00641 2.02420 A32 0.77046 0.00028 0.00000 -0.00266 -0.00309 0.76737 A33 1.73528 0.00014 0.00000 -0.01645 -0.01652 1.71877 A34 2.10018 0.00019 0.00000 0.06194 0.06182 2.16200 A35 1.74808 0.00025 0.00000 -0.00987 -0.01025 1.73783 A36 1.37495 -0.00014 0.00000 -0.01818 -0.01796 1.35698 A37 1.69518 -0.00002 0.00000 0.06535 0.06523 1.76042 A38 2.12390 0.00041 0.00000 -0.00197 -0.00223 2.12168 A39 2.10283 -0.00008 0.00000 0.00413 0.00384 2.10667 A40 2.04920 -0.00034 0.00000 -0.00719 -0.00751 2.04169 A41 1.52934 -0.00032 0.00000 -0.04768 -0.04762 1.48172 A42 1.64671 -0.00072 0.00000 -0.06992 -0.06944 1.57727 A43 1.44215 -0.00006 0.00000 -0.06647 -0.06653 1.37562 D1 -0.43532 0.00069 0.00000 -0.03430 -0.03413 -0.46945 D2 2.90203 0.00066 0.00000 -0.01941 -0.01925 2.88277 D3 3.11252 -0.00090 0.00000 -0.02476 -0.02467 3.08785 D4 0.16668 -0.00093 0.00000 -0.00986 -0.00979 0.15689 D5 1.09988 -0.00007 0.00000 -0.01007 -0.00975 1.09013 D6 -1.84596 -0.00010 0.00000 0.00483 0.00513 -1.84083 D7 1.31870 -0.00058 0.00000 0.00718 0.00722 1.32592 D8 -2.20912 0.00108 0.00000 -0.00114 -0.00107 -2.21019 D9 -0.44427 0.00001 0.00000 -0.00621 -0.00610 -0.45036 D10 -0.97830 0.00041 0.00000 0.00195 0.00188 -0.97642 D11 3.12432 0.00014 0.00000 0.01202 0.01198 3.13630 D12 3.09078 0.00033 0.00000 0.01039 0.01031 3.10109 D13 0.91021 0.00005 0.00000 0.02046 0.02042 0.93063 D14 0.07465 -0.00083 0.00000 -0.01285 -0.01263 0.06203 D15 -2.97450 0.00000 0.00000 0.02077 0.02089 -2.95361 D16 -1.02200 -0.00044 0.00000 -0.00536 -0.00508 -1.02708 D17 3.02266 -0.00072 0.00000 -0.02761 -0.02741 2.99525 D18 -0.02649 0.00011 0.00000 0.00601 0.00611 -0.02039 D19 1.92600 -0.00034 0.00000 -0.02012 -0.01986 1.90614 D20 1.16034 -0.00036 0.00000 -0.01071 -0.01075 1.14959 D21 -1.88881 0.00047 0.00000 0.02291 0.02277 -1.86604 D22 0.06368 0.00003 0.00000 -0.00322 -0.00320 0.06048 D23 -1.10364 -0.00022 0.00000 -0.01063 -0.00987 -1.11351 D24 3.05528 0.00056 0.00000 -0.00267 -0.00245 3.05283 D25 -2.13698 0.00100 0.00000 -0.00423 -0.00426 -2.14124 D26 3.04694 0.00119 0.00000 0.00638 0.00620 3.05315 D27 -0.97383 0.00100 0.00000 0.02524 0.02550 -0.94833 D28 0.21006 0.00170 0.00000 0.08522 0.08518 0.29524 D29 -3.00096 -0.00037 0.00000 -0.00132 -0.00150 -3.00246 D30 -3.02477 0.00082 0.00000 0.05125 0.05129 -2.97348 D31 0.04740 -0.00125 0.00000 -0.03530 -0.03539 0.01201 D32 0.94416 0.00010 0.00000 0.01475 0.01453 0.95869 D33 3.08007 -0.00077 0.00000 0.00817 0.00808 3.08815 D34 -1.48539 -0.00100 0.00000 -0.06094 -0.06133 -1.54672 D35 1.72231 0.00093 0.00000 0.02137 0.02100 1.74332 D36 0.07694 0.00035 0.00000 0.00802 0.00811 0.08505 D37 -0.16689 -0.00089 0.00000 -0.02044 -0.02096 -0.18785 D38 -2.21300 -0.00053 0.00000 -0.01708 -0.01681 -2.22981 D39 2.04820 -0.00069 0.00000 -0.00018 -0.00010 2.04810 D40 1.97486 -0.00087 0.00000 0.00039 0.00030 1.97517 D41 -2.20402 -0.00049 0.00000 -0.00206 -0.00198 -2.20600 D42 -0.16849 -0.00084 0.00000 -0.02054 -0.02106 -0.18954 D43 -0.36576 0.00042 0.00000 0.00074 0.00101 -0.36475 D44 -1.81452 0.00039 0.00000 0.02832 0.02850 -1.78602 D45 1.45950 0.00052 0.00000 0.07467 0.07485 1.53435 D46 -1.94876 0.00010 0.00000 -0.06154 -0.06156 -2.01031 D47 2.88566 0.00006 0.00000 -0.03396 -0.03407 2.85160 D48 -0.12350 0.00020 0.00000 0.01239 0.01228 -0.11122 D49 1.52394 -0.00002 0.00000 -0.02107 -0.02102 1.50292 D50 0.07517 -0.00005 0.00000 0.00651 0.00647 0.08164 D51 -2.93399 0.00009 0.00000 0.05286 0.05282 -2.88117 D52 -0.48049 -0.00011 0.00000 -0.00920 -0.00975 -0.49024 D53 1.38874 0.00040 0.00000 0.04036 0.04015 1.42889 D54 -2.06991 0.00067 0.00000 0.00219 0.00198 -2.06793 D55 -0.12032 -0.00014 0.00000 -0.01766 -0.01794 -0.13826 D56 -0.62272 0.00010 0.00000 -0.00708 -0.00836 -0.63108 D57 0.57988 0.00010 0.00000 -0.00235 -0.00126 0.57863 D58 0.07749 0.00034 0.00000 0.00823 0.00832 0.08580 D59 -1.27454 -0.00016 0.00000 -0.03422 -0.03374 -1.30827 D60 -1.77693 0.00009 0.00000 -0.02364 -0.02416 -1.80109 D61 1.99396 -0.00008 0.00000 0.00985 0.01021 2.00417 D62 1.49157 0.00016 0.00000 0.02043 0.01979 1.51135 Item Value Threshold Converged? Maximum Force 0.005109 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.096907 0.001800 NO RMS Displacement 0.019268 0.001200 NO Predicted change in Energy=-3.097052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942562 0.170814 0.102599 2 6 0 -1.704132 -0.022259 -1.023340 3 1 0 -0.943667 -0.578153 0.881735 4 1 0 -0.654879 1.169579 0.414486 5 6 0 -2.031912 -1.330899 -1.476447 6 1 0 -1.897634 0.815613 -1.686305 7 6 0 -1.672560 -2.452893 -0.785833 8 1 0 -2.480447 -1.435973 -2.460138 9 1 0 -1.369003 -2.399174 0.248415 10 1 0 -1.813385 -3.445224 -1.198737 11 6 0 0.948933 -0.768051 -0.452110 12 6 0 0.710557 -2.066328 -0.818038 13 1 0 0.987379 0.007253 -1.200229 14 1 0 1.430673 -0.540588 0.493445 15 1 0 0.924434 -2.892669 -0.149707 16 1 0 0.458701 -2.313492 -1.835677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372955 0.000000 3 H 1.080743 2.125238 0.000000 4 H 1.085157 2.142137 1.832017 0.000000 5 C 2.436229 1.423125 2.704058 3.424067 0.000000 6 H 2.127935 1.085816 3.073673 2.466385 2.160922 7 C 2.864620 2.442414 2.612799 3.949524 1.365633 8 H 3.393299 2.160010 3.776992 4.287781 1.086220 9 H 2.609205 2.716504 1.974366 3.643288 2.134434 10 H 3.940501 3.429197 3.647585 5.024046 2.143653 11 C 2.183328 2.814475 2.323175 2.660378 3.201797 12 C 2.930048 3.170346 2.800063 3.722180 2.914704 13 H 2.334263 2.697480 2.899348 2.579790 3.314071 14 H 2.508206 3.520839 2.406174 2.698228 4.061350 15 H 3.596423 3.988966 3.148120 4.394815 3.597131 16 H 3.448511 3.253842 3.516016 4.293609 2.701424 6 7 8 9 10 6 H 0.000000 7 C 3.397741 0.000000 8 H 2.451148 2.118987 0.000000 9 H 3.789122 1.079213 3.082097 0.000000 10 H 4.289470 1.083994 2.464385 1.840094 0.000000 11 C 3.483414 3.134053 4.029758 2.919610 3.918560 12 C 3.982729 2.414481 3.643673 2.360652 2.901133 13 H 3.035295 3.646823 3.961830 3.666332 4.445659 14 H 4.203358 3.863097 4.982191 3.369357 4.671650 15 H 4.906787 2.709693 4.365006 2.379473 2.983528 16 H 3.919940 2.379891 3.130269 2.773316 2.617038 11 12 13 14 15 11 C 0.000000 12 C 1.369763 0.000000 13 H 1.078080 2.126603 0.000000 14 H 1.085305 2.136922 1.834440 0.000000 15 H 2.146171 1.084089 3.084980 2.490423 0.000000 16 H 2.131425 1.077084 2.463565 3.084271 1.842511 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 -0.029733 1.428352 0.538841 2 6 0 -1.050274 1.008051 -0.277767 3 1 0 0.191328 0.877723 1.442138 4 1 0 0.300423 2.462015 0.528680 5 6 0 -1.446861 -0.358081 -0.318842 6 1 0 -1.431805 1.678092 -1.042277 7 6 0 -0.890025 -1.303669 0.494023 8 1 0 -2.130871 -0.670479 -1.102686 9 1 0 -0.331533 -1.024946 1.374421 10 1 0 -1.104602 -2.358958 0.370069 11 6 0 1.680268 0.326268 -0.253768 12 6 0 1.392223 -1.012778 -0.238401 13 1 0 1.502528 0.908391 -1.143598 14 1 0 2.383058 0.747948 0.457681 15 1 0 1.794490 -1.671039 0.523257 16 1 0 0.893396 -1.477613 -1.072194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3948736 3.4871139 2.2904686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5039377664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912924. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.269615688 A.U. after 13 cycles Convg = 0.5674D-08 -V/T = 2.0089 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+02 7.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D+01 6.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-08 2.60D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-15 2.00D-08. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 62.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.009791255 0.002364244 0.004464035 2 6 -0.002311070 -0.001510487 -0.000549469 3 1 -0.001892092 0.002121710 0.003547819 4 1 0.001377008 0.000090581 -0.000570073 5 6 -0.006200241 0.002397372 0.003078846 6 1 0.000027560 0.000089599 -0.000609065 7 6 0.002790097 0.001231729 -0.001036765 8 1 0.000431492 0.000273346 -0.000712203 9 1 -0.004602778 -0.002164020 0.002732985 10 1 -0.001048993 -0.000403760 0.000333675 11 6 0.005417546 -0.002443552 -0.003709657 12 6 0.002727892 0.000148078 -0.002746504 13 1 0.006398580 0.000187914 -0.002339217 14 1 -0.000397817 0.000397622 0.000657483 15 1 -0.000388740 -0.000581588 0.000220174 16 1 0.007462810 -0.002198787 -0.002762065 ------------------------------------------------------------------- Cartesian Forces: Max 0.009791255 RMS 0.003000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003771666 RMS 0.000899167 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01775 0.00117 0.00556 0.00689 0.00785 Eigenvalues --- 0.01016 0.01190 0.01238 0.01401 0.01506 Eigenvalues --- 0.01579 0.01684 0.01851 0.02012 0.02178 Eigenvalues --- 0.02229 0.02563 0.02912 0.02998 0.05063 Eigenvalues --- 0.05310 0.07451 0.07662 0.07696 0.07894 Eigenvalues --- 0.09904 0.11316 0.14400 0.27097 0.29443 Eigenvalues --- 0.30430 0.32804 0.34301 0.35727 0.35848 Eigenvalues --- 0.36182 0.36308 0.36427 0.36593 0.42292 Eigenvalues --- 0.43650 0.45060 Eigenvectors required to have negative eigenvalues: R4 D46 D28 D1 A22 1 -0.45231 -0.20753 0.20093 -0.20026 0.18965 A24 D51 A37 A43 R16 1 -0.18959 0.18806 0.17626 -0.17546 -0.17520 RFO step: Lambda0=5.125641520D-04 Lambda=-5.87756806D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.01909872 RMS(Int)= 0.00059423 Iteration 2 RMS(Cart)= 0.00054699 RMS(Int)= 0.00033516 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00033516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59451 0.00044 0.00000 0.00371 0.00356 2.59807 R2 2.04231 0.00010 0.00000 0.00167 0.00182 2.04413 R3 2.05065 0.00029 0.00000 0.00058 0.00058 2.05123 R4 4.12589 0.00342 0.00000 0.03745 0.03734 4.16323 R5 4.41112 0.00365 0.00000 0.10261 0.10262 4.51374 R6 2.68932 -0.00081 0.00000 -0.00827 -0.00841 2.68091 R7 2.05189 0.00044 0.00000 0.00090 0.00090 2.05280 R8 5.09750 0.00322 0.00000 0.09997 0.09995 5.19744 R9 4.39016 0.00255 0.00000 0.05737 0.05774 4.44791 R10 5.29135 0.00313 0.00000 0.08452 0.08450 5.37585 R11 2.58067 0.00064 0.00000 0.00644 0.00600 2.58668 R12 2.05266 0.00044 0.00000 0.00074 0.00074 2.05340 R13 5.10495 0.00377 0.00000 0.12759 0.12755 5.23250 R14 2.03942 0.00051 0.00000 0.00141 0.00127 2.04068 R15 2.04845 0.00038 0.00000 0.00101 0.00101 2.04947 R16 4.49734 0.00244 0.00000 0.07648 0.07650 4.57384 R17 4.46099 0.00323 0.00000 0.06354 0.06362 4.52461 R18 2.58848 0.00015 0.00000 0.00605 0.00599 2.59446 R19 2.03728 0.00039 0.00000 0.00284 0.00291 2.04018 R20 2.05093 0.00048 0.00000 0.00054 0.00054 2.05147 R21 2.04863 0.00051 0.00000 0.00080 0.00080 2.04943 R22 2.03539 0.00042 0.00000 0.00188 0.00220 2.03759 A1 2.08656 0.00016 0.00000 0.00470 0.00447 2.09103 A2 2.10852 0.00031 0.00000 -0.00084 -0.00082 2.10771 A3 1.78414 -0.00040 0.00000 -0.00945 -0.00952 1.77461 A4 2.01629 -0.00008 0.00000 -0.00302 -0.00280 2.01349 A5 1.93335 -0.00060 0.00000 0.00228 0.00224 1.93559 A6 1.81227 -0.00034 0.00000 -0.00330 -0.00349 1.80878 A7 1.57651 -0.00029 0.00000 -0.00923 -0.00914 1.56737 A8 2.11552 0.00043 0.00000 0.00209 0.00167 2.11719 A9 2.08410 -0.00001 0.00000 -0.00207 -0.00207 2.08203 A10 2.06477 -0.00042 0.00000 -0.00193 -0.00155 2.06322 A11 1.79158 -0.00021 0.00000 -0.01469 -0.01476 1.77682 A12 1.70049 0.00003 0.00000 0.00020 0.00022 1.70071 A13 1.50082 0.00020 0.00000 -0.01571 -0.01579 1.48503 A14 2.13398 0.00050 0.00000 -0.00108 -0.00170 2.13228 A15 2.06280 -0.00050 0.00000 -0.00199 -0.00178 2.06102 A16 1.73601 0.00020 0.00000 0.01023 0.01008 1.74609 A17 2.07963 -0.00008 0.00000 -0.00047 -0.00051 2.07912 A18 1.79784 -0.00025 0.00000 -0.02464 -0.02442 1.77342 A19 2.11503 -0.00015 0.00000 0.00109 -0.00034 2.11469 A20 2.12387 0.00025 0.00000 -0.00477 -0.00555 2.11832 A21 2.03437 -0.00031 0.00000 -0.00665 -0.00717 2.02720 A22 1.73954 0.00066 0.00000 0.05868 0.05851 1.79805 A23 1.57273 0.00012 0.00000 -0.01640 -0.01634 1.55638 A24 1.39170 -0.00070 0.00000 -0.06109 -0.06108 1.33062 A25 1.90147 0.00008 0.00000 0.00582 0.00578 1.90725 A26 1.64393 -0.00047 0.00000 -0.02276 -0.02290 1.62103 A27 1.94840 -0.00006 0.00000 0.02968 0.02970 1.97809 A28 1.41442 -0.00042 0.00000 -0.02908 -0.02899 1.38543 A29 2.09722 0.00002 0.00000 -0.00021 -0.00084 2.09638 A30 2.10440 0.00025 0.00000 -0.00195 -0.00182 2.10258 A31 2.02420 -0.00024 0.00000 -0.00442 -0.00415 2.02005 A32 0.76737 0.00027 0.00000 0.00015 -0.00046 0.76691 A33 1.71877 0.00002 0.00000 -0.01420 -0.01438 1.70439 A34 2.16200 0.00042 0.00000 0.06195 0.06175 2.22375 A35 1.73783 0.00020 0.00000 -0.00572 -0.00624 1.73159 A36 1.35698 -0.00021 0.00000 -0.01890 -0.01871 1.33828 A37 1.76042 0.00026 0.00000 0.06632 0.06624 1.82666 A38 2.12168 0.00021 0.00000 -0.00384 -0.00412 2.11756 A39 2.10667 -0.00004 0.00000 0.00311 0.00265 2.10933 A40 2.04169 -0.00022 0.00000 -0.00696 -0.00733 2.03436 A41 1.48172 -0.00030 0.00000 -0.03934 -0.03929 1.44244 A42 1.57727 -0.00070 0.00000 -0.06882 -0.06841 1.50886 A43 1.37562 -0.00032 0.00000 -0.06690 -0.06683 1.30879 D1 -0.46945 0.00038 0.00000 -0.02311 -0.02286 -0.49231 D2 2.88277 0.00043 0.00000 -0.01237 -0.01217 2.87061 D3 3.08785 -0.00070 0.00000 -0.02476 -0.02459 3.06325 D4 0.15689 -0.00065 0.00000 -0.01401 -0.01390 0.14298 D5 1.09013 -0.00013 0.00000 -0.01302 -0.01265 1.07748 D6 -1.84083 -0.00008 0.00000 -0.00227 -0.00196 -1.84279 D7 1.32592 -0.00044 0.00000 -0.00114 -0.00103 1.32489 D8 -2.21019 0.00067 0.00000 0.00081 0.00096 -2.20923 D9 -0.45036 -0.00005 0.00000 -0.01049 -0.01015 -0.46052 D10 -0.97642 0.00026 0.00000 0.00862 0.00868 -0.96775 D11 3.13630 0.00018 0.00000 0.01950 0.01944 -3.12745 D12 3.10109 0.00025 0.00000 0.01545 0.01549 3.11658 D13 0.93063 0.00017 0.00000 0.02632 0.02625 0.95687 D14 0.06203 -0.00057 0.00000 -0.01438 -0.01417 0.04785 D15 -2.95361 0.00012 0.00000 0.01844 0.01852 -2.93509 D16 -1.02708 -0.00024 0.00000 -0.00529 -0.00496 -1.03204 D17 2.99525 -0.00057 0.00000 -0.02503 -0.02482 2.97043 D18 -0.02039 0.00011 0.00000 0.00778 0.00788 -0.01251 D19 1.90614 -0.00024 0.00000 -0.01594 -0.01560 1.89054 D20 1.14959 -0.00032 0.00000 -0.01538 -0.01538 1.13421 D21 -1.86604 0.00036 0.00000 0.01743 0.01732 -1.84873 D22 0.06048 0.00001 0.00000 -0.00629 -0.00617 0.05432 D23 -1.11351 -0.00012 0.00000 -0.00233 -0.00163 -1.11514 D24 3.05283 0.00037 0.00000 0.00390 0.00413 3.05695 D25 -2.14124 0.00061 0.00000 0.00211 0.00202 -2.13921 D26 3.05315 0.00079 0.00000 0.01463 0.01444 3.06758 D27 -0.94833 0.00082 0.00000 0.03825 0.03880 -0.90953 D28 0.29524 0.00140 0.00000 0.07933 0.07920 0.37444 D29 -3.00246 -0.00023 0.00000 -0.00199 -0.00215 -3.00461 D30 -2.97348 0.00068 0.00000 0.04611 0.04609 -2.92739 D31 0.01201 -0.00094 0.00000 -0.03521 -0.03527 -0.02326 D32 0.95869 0.00010 0.00000 0.01773 0.01737 0.97606 D33 3.08815 -0.00044 0.00000 0.01103 0.01086 3.09901 D34 -1.54672 -0.00083 0.00000 -0.05940 -0.05978 -1.60650 D35 1.74332 0.00066 0.00000 0.01782 0.01743 1.76075 D36 0.08505 0.00025 0.00000 0.00759 0.00769 0.09274 D37 -0.18785 -0.00065 0.00000 -0.01988 -0.02044 -0.20829 D38 -2.22981 -0.00042 0.00000 -0.01518 -0.01500 -2.24482 D39 2.04810 -0.00043 0.00000 -0.00226 -0.00209 2.04601 D40 1.97517 -0.00051 0.00000 0.00275 0.00282 1.97799 D41 -2.20600 -0.00034 0.00000 -0.00160 -0.00147 -2.20747 D42 -0.18954 -0.00062 0.00000 -0.02070 -0.02136 -0.21090 D43 -0.36475 0.00023 0.00000 -0.00328 -0.00318 -0.36793 D44 -1.78602 0.00035 0.00000 0.02266 0.02276 -1.76326 D45 1.53435 0.00068 0.00000 0.07514 0.07519 1.60954 D46 -2.01031 -0.00013 0.00000 -0.05069 -0.05076 -2.06107 D47 2.85160 -0.00001 0.00000 -0.02475 -0.02482 2.82678 D48 -0.11122 0.00032 0.00000 0.02773 0.02762 -0.08360 D49 1.50292 -0.00018 0.00000 -0.02927 -0.02928 1.47364 D50 0.08164 -0.00006 0.00000 -0.00334 -0.00334 0.07831 D51 -2.88117 0.00027 0.00000 0.04915 0.04909 -2.83208 D52 -0.49024 -0.00015 0.00000 -0.01284 -0.01312 -0.50337 D53 1.42889 0.00033 0.00000 0.02877 0.02867 1.45756 D54 -2.06793 0.00047 0.00000 0.00875 0.00860 -2.05932 D55 -0.13826 -0.00023 0.00000 -0.02538 -0.02581 -0.16407 D56 -0.63108 -0.00011 0.00000 -0.01567 -0.01709 -0.64817 D57 0.57863 0.00013 0.00000 -0.00164 -0.00046 0.57817 D58 0.08580 0.00025 0.00000 0.00806 0.00826 0.09406 D59 -1.30827 -0.00028 0.00000 -0.04145 -0.04091 -1.34919 D60 -1.80109 -0.00016 0.00000 -0.03174 -0.03220 -1.83329 D61 2.00417 -0.00001 0.00000 0.00846 0.00886 2.01303 D62 1.51135 0.00011 0.00000 0.01816 0.01757 1.52893 Item Value Threshold Converged? Maximum Force 0.003772 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.102876 0.001800 NO RMS Displacement 0.019128 0.001200 NO Predicted change in Energy=-2.470670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954577 0.181890 0.111646 2 6 0 -1.719576 -0.019458 -1.012816 3 1 0 -0.958635 -0.554769 0.903740 4 1 0 -0.656962 1.182567 0.408809 5 6 0 -2.036286 -1.326444 -1.464615 6 1 0 -1.914515 0.815704 -1.679551 7 6 0 -1.648261 -2.447574 -0.781867 8 1 0 -2.471541 -1.434145 -2.454401 9 1 0 -1.397304 -2.403904 0.267542 10 1 0 -1.786103 -3.438926 -1.199512 11 6 0 0.944416 -0.775420 -0.463652 12 6 0 0.702764 -2.075062 -0.834430 13 1 0 1.023343 -0.003678 -1.214493 14 1 0 1.409270 -0.552928 0.491812 15 1 0 0.901321 -2.900256 -0.159299 16 1 0 0.513141 -2.330041 -1.864791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374838 0.000000 3 H 1.081709 2.130440 0.000000 4 H 1.085466 2.143603 1.831474 0.000000 5 C 2.435111 1.418675 2.714022 3.421606 0.000000 6 H 2.128753 1.086294 3.076572 2.465214 2.156345 7 C 2.862454 2.440116 2.626703 3.946937 1.368809 8 H 3.390774 2.155216 3.786727 4.282272 1.086611 9 H 2.628049 2.725575 2.004116 3.664811 2.137659 10 H 3.939654 3.425207 3.664251 5.021938 2.143700 11 C 2.203086 2.823103 2.353731 2.675689 3.192200 12 C 2.955616 3.181989 2.844779 3.742545 2.908600 13 H 2.388567 2.750369 2.952770 2.620251 3.342693 14 H 2.504448 3.512574 2.403469 2.699657 4.037052 15 H 3.607962 3.987052 3.176602 4.406862 3.579143 16 H 3.517143 3.324105 3.603120 4.344745 2.768921 6 7 8 9 10 6 H 0.000000 7 C 3.394954 0.000000 8 H 2.443868 2.121839 0.000000 9 H 3.797968 1.079882 3.082757 0.000000 10 H 4.283551 1.084531 2.462462 1.837030 0.000000 11 C 3.490498 3.101505 4.008212 2.944530 3.884776 12 C 3.990101 2.380934 3.620952 2.394319 2.861445 13 H 3.085236 3.646541 3.974648 3.717129 4.437808 14 H 4.199467 3.815815 4.951506 3.369462 4.626010 15 H 4.903923 2.663246 4.335110 2.390028 2.931630 16 H 3.977881 2.420371 3.171529 2.863930 2.637943 11 12 13 14 15 11 C 0.000000 12 C 1.372931 0.000000 13 H 1.079619 2.130223 0.000000 14 H 1.085589 2.138916 1.833601 0.000000 15 H 2.146955 1.084514 3.085204 2.488354 0.000000 16 H 2.136828 1.078246 2.468837 3.084599 1.839709 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 -0.135485 1.439750 0.533158 2 6 0 -1.121869 0.939213 -0.283352 3 1 0 0.112284 0.927612 1.453169 4 1 0 0.132934 2.490960 0.499326 5 6 0 -1.417694 -0.447871 -0.316896 6 1 0 -1.541640 1.572766 -1.059520 7 6 0 -0.781718 -1.348532 0.494266 8 1 0 -2.061661 -0.814567 -1.111606 9 1 0 -0.296432 -1.033822 1.406188 10 1 0 -0.924589 -2.416741 0.372923 11 6 0 1.653180 0.421458 -0.252556 12 6 0 1.448365 -0.935932 -0.230535 13 1 0 1.484428 0.980049 -1.160893 14 1 0 2.307487 0.891309 0.475197 15 1 0 1.872718 -1.557619 0.550233 16 1 0 1.045796 -1.448461 -1.089527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3692011 3.4969973 2.2914784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2727932236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912924. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.272109799 A.U. after 13 cycles Convg = 0.7804D-08 -V/T = 2.0090 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D+02 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+01 6.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-08 2.85D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-15 2.09D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 63.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.005919679 0.001478797 0.003059770 2 6 -0.001741429 -0.000713683 -0.000422314 3 1 -0.001104714 0.001561474 0.002343920 4 1 0.000790797 0.000043008 -0.000463393 5 6 -0.004367712 0.001604522 0.001855930 6 1 0.000015416 0.000014061 -0.000303042 7 6 0.002197711 0.000563325 -0.000568316 8 1 0.000341800 0.000115614 -0.000390196 9 1 -0.002947255 -0.001462454 0.001961511 10 1 -0.000655036 -0.000226841 0.000189623 11 6 0.003798548 -0.001250509 -0.002431360 12 6 0.000052872 -0.000274176 -0.001802033 13 1 0.004396316 0.000051158 -0.001475824 14 1 -0.000412160 0.000153735 0.000401289 15 1 -0.000219262 -0.000291218 0.000124509 16 1 0.005773787 -0.001366815 -0.002080074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919679 RMS 0.002006285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002555100 RMS 0.000596304 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01980 0.00126 0.00559 0.00699 0.00764 Eigenvalues --- 0.01038 0.01135 0.01201 0.01432 0.01492 Eigenvalues --- 0.01589 0.01685 0.01864 0.02029 0.02221 Eigenvalues --- 0.02323 0.02602 0.02936 0.03092 0.05070 Eigenvalues --- 0.05297 0.07443 0.07661 0.07699 0.07942 Eigenvalues --- 0.09930 0.11351 0.14380 0.26943 0.29266 Eigenvalues --- 0.30464 0.32530 0.34200 0.35633 0.35735 Eigenvalues --- 0.36110 0.36238 0.36333 0.36487 0.41990 Eigenvalues --- 0.43412 0.44587 Eigenvectors required to have negative eigenvalues: R4 R16 D28 D1 D46 1 -0.44327 -0.20656 0.20512 -0.19653 -0.19233 D51 A22 A24 A37 A43 1 0.19114 0.18838 -0.18808 0.17076 -0.17048 RFO step: Lambda0=1.335817009D-04 Lambda=-3.48397499D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.01957778 RMS(Int)= 0.00060813 Iteration 2 RMS(Cart)= 0.00054468 RMS(Int)= 0.00036921 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00036921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59807 0.00041 0.00000 0.00181 0.00181 2.59988 R2 2.04413 0.00003 0.00000 0.00118 0.00143 2.04556 R3 2.05123 0.00013 0.00000 0.00031 0.00031 2.05154 R4 4.16323 0.00210 0.00000 0.05746 0.05730 4.22053 R5 4.51374 0.00239 0.00000 0.10553 0.10560 4.61934 R6 2.68091 -0.00030 0.00000 -0.00529 -0.00544 2.67547 R7 2.05280 0.00020 0.00000 0.00062 0.00062 2.05342 R8 5.19744 0.00222 0.00000 0.11315 0.11310 5.31055 R9 4.44791 0.00160 0.00000 0.05618 0.05663 4.50454 R10 5.37585 0.00205 0.00000 0.08030 0.08019 5.45604 R11 2.58668 0.00068 0.00000 0.00589 0.00532 2.59199 R12 2.05340 0.00021 0.00000 0.00046 0.00046 2.05385 R13 5.23250 0.00256 0.00000 0.12853 0.12855 5.36105 R14 2.04068 0.00045 0.00000 0.00218 0.00184 2.04252 R15 2.04947 0.00022 0.00000 0.00095 0.00095 2.05041 R16 4.57384 0.00157 0.00000 0.08059 0.08042 4.65426 R17 4.52461 0.00193 0.00000 0.04430 0.04454 4.56914 R18 2.59446 0.00033 0.00000 0.00434 0.00428 2.59874 R19 2.04018 0.00019 0.00000 0.00251 0.00253 2.04272 R20 2.05147 0.00021 0.00000 0.00002 0.00002 2.05149 R21 2.04943 0.00026 0.00000 0.00067 0.00067 2.05011 R22 2.03759 0.00032 0.00000 0.00271 0.00315 2.04074 A1 2.09103 0.00011 0.00000 0.00566 0.00542 2.09645 A2 2.10771 0.00015 0.00000 -0.00099 -0.00096 2.10675 A3 1.77461 -0.00026 0.00000 -0.00802 -0.00805 1.76656 A4 2.01349 -0.00003 0.00000 -0.00159 -0.00140 2.01209 A5 1.93559 -0.00037 0.00000 -0.00911 -0.00909 1.92649 A6 1.80878 -0.00018 0.00000 -0.00096 -0.00118 1.80760 A7 1.56737 -0.00018 0.00000 -0.00875 -0.00863 1.55874 A8 2.11719 0.00025 0.00000 0.00368 0.00324 2.12043 A9 2.08203 -0.00002 0.00000 -0.00246 -0.00244 2.07959 A10 2.06322 -0.00024 0.00000 -0.00243 -0.00202 2.06120 A11 1.77682 -0.00017 0.00000 -0.01351 -0.01350 1.76332 A12 1.70071 0.00004 0.00000 0.00608 0.00609 1.70680 A13 1.48503 0.00013 0.00000 -0.00948 -0.00964 1.47539 A14 2.13228 0.00030 0.00000 -0.00074 -0.00129 2.13099 A15 2.06102 -0.00028 0.00000 -0.00220 -0.00193 2.05909 A16 1.74609 0.00015 0.00000 0.00783 0.00774 1.75382 A17 2.07912 -0.00008 0.00000 -0.00114 -0.00125 2.07787 A18 1.77342 -0.00020 0.00000 -0.02073 -0.02049 1.75293 A19 2.11469 -0.00016 0.00000 -0.00115 -0.00229 2.11239 A20 2.11832 0.00015 0.00000 -0.00568 -0.00620 2.11212 A21 2.02720 -0.00020 0.00000 -0.00675 -0.00714 2.02007 A22 1.79805 0.00053 0.00000 0.04741 0.04713 1.84518 A23 1.55638 0.00003 0.00000 -0.01377 -0.01368 1.54270 A24 1.33062 -0.00058 0.00000 -0.05126 -0.05132 1.27931 A25 1.90725 0.00002 0.00000 0.00099 0.00086 1.90811 A26 1.62103 -0.00035 0.00000 -0.02397 -0.02405 1.59698 A27 1.97809 0.00003 0.00000 0.02091 0.02083 1.99892 A28 1.38543 -0.00034 0.00000 -0.03320 -0.03302 1.35241 A29 2.09638 0.00003 0.00000 0.00133 0.00100 2.09738 A30 2.10258 0.00013 0.00000 -0.00068 -0.00063 2.10195 A31 2.02005 -0.00014 0.00000 -0.00247 -0.00224 2.01781 A32 0.76691 0.00024 0.00000 0.00252 0.00172 0.76863 A33 1.70439 -0.00002 0.00000 -0.01057 -0.01085 1.69354 A34 2.22375 0.00046 0.00000 0.06064 0.06028 2.28404 A35 1.73159 0.00018 0.00000 -0.00215 -0.00284 1.72874 A36 1.33828 -0.00023 0.00000 -0.01987 -0.01970 1.31858 A37 1.82666 0.00038 0.00000 0.06857 0.06853 1.89518 A38 2.11756 0.00008 0.00000 -0.00549 -0.00585 2.11171 A39 2.10933 -0.00004 0.00000 0.00093 0.00033 2.10965 A40 2.03436 -0.00012 0.00000 -0.00667 -0.00713 2.02723 A41 1.44244 -0.00026 0.00000 -0.03530 -0.03524 1.40720 A42 1.50886 -0.00060 0.00000 -0.06722 -0.06692 1.44195 A43 1.30879 -0.00040 0.00000 -0.06744 -0.06722 1.24157 D1 -0.49231 0.00017 0.00000 -0.01470 -0.01440 -0.50671 D2 2.87061 0.00024 0.00000 -0.00802 -0.00781 2.86279 D3 3.06325 -0.00048 0.00000 -0.02292 -0.02271 3.04055 D4 0.14298 -0.00041 0.00000 -0.01624 -0.01612 0.12686 D5 1.07748 -0.00013 0.00000 -0.01527 -0.01483 1.06265 D6 -1.84279 -0.00006 0.00000 -0.00859 -0.00824 -1.85103 D7 1.32489 -0.00032 0.00000 -0.00739 -0.00722 1.31767 D8 -2.20923 0.00033 0.00000 0.00042 0.00064 -2.20859 D9 -0.46052 -0.00010 0.00000 -0.01588 -0.01531 -0.47582 D10 -0.96775 0.00017 0.00000 0.01764 0.01773 -0.95001 D11 -3.12745 0.00018 0.00000 0.02899 0.02888 -3.09857 D12 3.11658 0.00020 0.00000 0.02277 0.02289 3.13946 D13 0.95687 0.00021 0.00000 0.03412 0.03403 0.99091 D14 0.04785 -0.00035 0.00000 -0.01554 -0.01537 0.03248 D15 -2.93509 0.00014 0.00000 0.01451 0.01456 -2.92053 D16 -1.03204 -0.00010 0.00000 -0.00614 -0.00576 -1.03780 D17 2.97043 -0.00039 0.00000 -0.02216 -0.02195 2.94848 D18 -0.01251 0.00010 0.00000 0.00788 0.00797 -0.00453 D19 1.89054 -0.00015 0.00000 -0.01276 -0.01234 1.87820 D20 1.13421 -0.00026 0.00000 -0.02025 -0.02025 1.11396 D21 -1.84873 0.00023 0.00000 0.00980 0.00968 -1.83905 D22 0.05432 -0.00001 0.00000 -0.01085 -0.01064 0.04368 D23 -1.11514 -0.00005 0.00000 0.00647 0.00712 -1.10802 D24 3.05695 0.00023 0.00000 0.01083 0.01106 3.06802 D25 -2.13921 0.00031 0.00000 0.00526 0.00507 -2.13414 D26 3.06758 0.00048 0.00000 0.02219 0.02193 3.08951 D27 -0.90953 0.00067 0.00000 0.05272 0.05362 -0.85591 D28 0.37444 0.00099 0.00000 0.06847 0.06826 0.44270 D29 -3.00461 -0.00011 0.00000 -0.00157 -0.00173 -3.00634 D30 -2.92739 0.00048 0.00000 0.03803 0.03796 -2.88943 D31 -0.02326 -0.00062 0.00000 -0.03201 -0.03203 -0.05529 D32 0.97606 0.00010 0.00000 0.02282 0.02220 0.99826 D33 3.09901 -0.00021 0.00000 0.01625 0.01596 3.11497 D34 -1.60650 -0.00058 0.00000 -0.05363 -0.05397 -1.66048 D35 1.76075 0.00042 0.00000 0.01283 0.01244 1.77319 D36 0.09274 0.00017 0.00000 0.00608 0.00615 0.09888 D37 -0.20829 -0.00044 0.00000 -0.01678 -0.01735 -0.22564 D38 -2.24482 -0.00029 0.00000 -0.01110 -0.01107 -2.25589 D39 2.04601 -0.00027 0.00000 -0.00482 -0.00453 2.04147 D40 1.97799 -0.00024 0.00000 0.00750 0.00782 1.98582 D41 -2.20747 -0.00020 0.00000 0.00125 0.00150 -2.20597 D42 -0.21090 -0.00043 0.00000 -0.01898 -0.01980 -0.23070 D43 -0.36793 0.00009 0.00000 -0.01062 -0.01065 -0.37858 D44 -1.76326 0.00025 0.00000 0.01426 0.01434 -1.74893 D45 1.60954 0.00067 0.00000 0.07348 0.07340 1.68293 D46 -2.06107 -0.00022 0.00000 -0.04672 -0.04684 -2.10791 D47 2.82678 -0.00007 0.00000 -0.02185 -0.02185 2.80493 D48 -0.08360 0.00036 0.00000 0.03737 0.03721 -0.04639 D49 1.47364 -0.00027 0.00000 -0.04081 -0.04090 1.43274 D50 0.07831 -0.00011 0.00000 -0.01594 -0.01591 0.06239 D51 -2.83208 0.00031 0.00000 0.04328 0.04315 -2.78893 D52 -0.50337 -0.00015 0.00000 -0.01710 -0.01716 -0.52052 D53 1.45756 0.00019 0.00000 0.01876 0.01871 1.47627 D54 -2.05932 0.00029 0.00000 0.01346 0.01335 -2.04597 D55 -0.16407 -0.00028 0.00000 -0.03540 -0.03606 -0.20012 D56 -0.64817 -0.00027 0.00000 -0.02698 -0.02862 -0.67679 D57 0.57817 0.00016 0.00000 -0.00109 0.00024 0.57841 D58 0.09406 0.00017 0.00000 0.00733 0.00768 0.10174 D59 -1.34919 -0.00033 0.00000 -0.04923 -0.04860 -1.39779 D60 -1.83329 -0.00032 0.00000 -0.04081 -0.04116 -1.87445 D61 2.01303 0.00005 0.00000 0.00719 0.00762 2.02066 D62 1.52893 0.00006 0.00000 0.01561 0.01506 1.54399 Item Value Threshold Converged? Maximum Force 0.002555 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.104120 0.001800 NO RMS Displacement 0.019593 0.001200 NO Predicted change in Energy=-1.665009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969195 0.197318 0.118396 2 6 0 -1.736714 -0.016148 -1.003282 3 1 0 -0.968793 -0.527588 0.922288 4 1 0 -0.664307 1.200820 0.398778 5 6 0 -2.042589 -1.323553 -1.452300 6 1 0 -1.936786 0.815169 -1.673829 7 6 0 -1.625091 -2.442266 -0.777371 8 1 0 -2.467801 -1.434819 -2.446314 9 1 0 -1.416250 -2.408012 0.282562 10 1 0 -1.760269 -3.432732 -1.199271 11 6 0 0.946784 -0.786521 -0.472540 12 6 0 0.694025 -2.083859 -0.852267 13 1 0 1.065121 -0.014864 -1.220213 14 1 0 1.388217 -0.573133 0.496031 15 1 0 0.875904 -2.910188 -0.173263 16 1 0 0.568239 -2.342070 -1.893286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375796 0.000000 3 H 1.082465 2.135204 0.000000 4 H 1.085628 2.144025 1.831439 0.000000 5 C 2.435633 1.415797 2.724934 3.420323 0.000000 6 H 2.128390 1.086623 3.078934 2.462445 2.152765 7 C 2.863564 2.439168 2.643021 3.946962 1.371624 8 H 3.389311 2.151617 3.797048 4.277118 1.086852 9 H 2.648501 2.734430 2.036041 3.688170 2.139650 10 H 3.941992 3.422281 3.683383 5.022420 2.142980 11 C 2.233410 2.841887 2.383700 2.702653 3.191345 12 C 2.985340 3.194796 2.887211 3.768195 2.902958 13 H 2.444451 2.810221 2.998334 2.662695 3.380000 14 H 2.508704 3.510465 2.395677 2.714631 4.016162 15 H 3.625748 3.986247 3.206232 4.427174 3.559628 16 H 3.585953 3.393350 3.685413 4.395998 2.836948 6 7 8 9 10 6 H 0.000000 7 C 3.392885 0.000000 8 H 2.437448 2.123789 0.000000 9 H 3.806222 1.080854 3.082147 0.000000 10 H 4.277969 1.085033 2.459140 1.834183 0.000000 11 C 3.510482 3.073915 3.996932 2.963671 3.854699 12 C 4.000062 2.347843 3.599914 2.417886 2.821955 13 H 3.147407 3.650429 4.000142 3.760678 4.434534 14 H 4.206105 3.767657 4.926334 3.358182 4.578681 15 H 4.903183 2.615124 4.303932 2.390382 2.876656 16 H 4.036269 2.462926 3.216595 2.945651 2.663297 11 12 13 14 15 11 C 0.000000 12 C 1.375196 0.000000 13 H 1.080960 2.133972 0.000000 14 H 1.085600 2.140585 1.833453 0.000000 15 H 2.145822 1.084871 3.084609 2.484400 0.000000 16 H 2.140455 1.079914 2.473016 3.083883 1.837360 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 -0.261161 1.443992 0.525014 2 6 0 -1.199637 0.853294 -0.289328 3 1 0 0.021008 0.973989 1.458400 4 1 0 -0.069179 2.510905 0.466471 5 6 0 -1.378873 -0.550901 -0.313692 6 1 0 -1.664005 1.442223 -1.075633 7 6 0 -0.657823 -1.391809 0.495205 8 1 0 -1.976865 -0.974723 -1.116206 9 1 0 -0.242786 -1.044704 1.430890 10 1 0 -0.717289 -2.468713 0.376722 11 6 0 1.623431 0.529244 -0.249366 12 6 0 1.508173 -0.840879 -0.224032 13 1 0 1.460030 1.071241 -1.170243 14 1 0 2.215521 1.045219 0.500118 15 1 0 1.955928 -1.424496 0.573372 16 1 0 1.212980 -1.388583 -1.106697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3480569 3.4926127 2.2856215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9283252134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912924. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.273756473 A.U. after 13 cycles Convg = 0.8716D-08 -V/T = 2.0092 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+02 6.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D+01 6.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-08 2.93D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-15 2.03D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 63.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003083087 0.000725050 0.001731460 2 6 -0.000921353 -0.000254980 -0.000216498 3 1 -0.000515928 0.001098833 0.001343668 4 1 0.000352099 0.000023225 -0.000310621 5 6 -0.002623063 0.000968749 0.000834676 6 1 -0.000014353 -0.000024199 -0.000128166 7 6 0.001127090 0.000020760 -0.000353281 8 1 0.000171470 0.000043731 -0.000173671 9 1 -0.001418896 -0.000833612 0.001231907 10 1 -0.000335197 -0.000117451 0.000092193 11 6 0.002316618 -0.000448794 -0.001346978 12 6 -0.000931228 -0.000479191 -0.001062666 13 1 0.002613757 -0.000020231 -0.000767612 14 1 -0.000354357 0.000030005 0.000225247 15 1 -0.000043828 -0.000134488 0.000040216 16 1 0.003660257 -0.000597404 -0.001139876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660257 RMS 0.001155806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001485426 RMS 0.000343109 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02098 0.00137 0.00550 0.00688 0.00749 Eigenvalues --- 0.00996 0.01130 0.01199 0.01413 0.01517 Eigenvalues --- 0.01605 0.01685 0.01848 0.02030 0.02254 Eigenvalues --- 0.02374 0.02570 0.02941 0.03194 0.05083 Eigenvalues --- 0.05276 0.07417 0.07665 0.07696 0.07934 Eigenvalues --- 0.09958 0.11342 0.14281 0.26762 0.28994 Eigenvalues --- 0.30511 0.32247 0.34063 0.35566 0.35638 Eigenvalues --- 0.36084 0.36199 0.36249 0.36382 0.41684 Eigenvalues --- 0.43229 0.44266 Eigenvectors required to have negative eigenvalues: R4 R16 D28 D1 D51 1 -0.43257 -0.23640 0.20745 -0.19247 0.19186 R17 A24 A22 D46 D47 1 -0.18959 -0.18597 0.18564 -0.17845 -0.16657 RFO step: Lambda0=3.168781250D-05 Lambda=-1.52494162D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.02150589 RMS(Int)= 0.00069330 Iteration 2 RMS(Cart)= 0.00058666 RMS(Int)= 0.00044711 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00044711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59988 0.00027 0.00000 0.00106 0.00120 2.60108 R2 2.04556 -0.00003 0.00000 0.00074 0.00117 2.04673 R3 2.05154 0.00004 0.00000 0.00018 0.00018 2.05172 R4 4.22053 0.00109 0.00000 0.06531 0.06506 4.28560 R5 4.61934 0.00133 0.00000 0.10431 0.10449 4.72383 R6 2.67547 0.00001 0.00000 -0.00380 -0.00399 2.67148 R7 2.05342 0.00006 0.00000 0.00048 0.00048 2.05390 R8 5.31055 0.00130 0.00000 0.13030 0.13021 5.44076 R9 4.50454 0.00087 0.00000 0.05303 0.05364 4.55818 R10 5.45604 0.00118 0.00000 0.08286 0.08257 5.53861 R11 2.59199 0.00058 0.00000 0.00592 0.00520 2.59720 R12 2.05385 0.00009 0.00000 0.00029 0.00029 2.05414 R13 5.36105 0.00149 0.00000 0.12312 0.12321 5.48427 R14 2.04252 0.00043 0.00000 0.00270 0.00216 2.04468 R15 2.05041 0.00012 0.00000 0.00089 0.00089 2.05130 R16 4.65426 0.00087 0.00000 0.08280 0.08239 4.73665 R17 4.56914 0.00097 0.00000 0.02061 0.02103 4.59017 R18 2.59874 0.00036 0.00000 0.00427 0.00427 2.60301 R19 2.04272 0.00006 0.00000 0.00218 0.00221 2.04493 R20 2.05149 0.00007 0.00000 -0.00028 -0.00028 2.05121 R21 2.05011 0.00012 0.00000 0.00055 0.00055 2.05066 R22 2.04074 0.00016 0.00000 0.00289 0.00346 2.04420 A1 2.09645 0.00008 0.00000 0.00668 0.00644 2.10289 A2 2.10675 0.00004 0.00000 -0.00227 -0.00224 2.10451 A3 1.76656 -0.00014 0.00000 -0.00468 -0.00475 1.76181 A4 2.01209 -0.00001 0.00000 -0.00149 -0.00131 2.01079 A5 1.92649 -0.00019 0.00000 -0.01557 -0.01563 1.91086 A6 1.80760 -0.00008 0.00000 0.00101 0.00078 1.80838 A7 1.55874 -0.00009 0.00000 -0.01068 -0.01041 1.54833 A8 2.12043 0.00019 0.00000 0.00547 0.00500 2.12543 A9 2.07959 -0.00003 0.00000 -0.00278 -0.00275 2.07684 A10 2.06120 -0.00016 0.00000 -0.00315 -0.00270 2.05850 A11 1.76332 -0.00005 0.00000 -0.00923 -0.00923 1.75409 A12 1.70680 0.00003 0.00000 0.01197 0.01201 1.71882 A13 1.47539 0.00005 0.00000 -0.01003 -0.01034 1.46504 A14 2.13099 0.00016 0.00000 -0.00045 -0.00096 2.13003 A15 2.05909 -0.00013 0.00000 -0.00208 -0.00170 2.05739 A16 1.75382 0.00003 0.00000 0.00253 0.00248 1.75630 A17 2.07787 -0.00008 0.00000 -0.00179 -0.00194 2.07593 A18 1.75293 -0.00006 0.00000 -0.01483 -0.01459 1.73834 A19 2.11239 -0.00015 0.00000 -0.00219 -0.00300 2.10940 A20 2.11212 0.00012 0.00000 -0.00586 -0.00614 2.10598 A21 2.02007 -0.00010 0.00000 -0.00657 -0.00689 2.01318 A22 1.84518 0.00023 0.00000 0.03482 0.03442 1.87960 A23 1.54270 0.00005 0.00000 -0.00800 -0.00793 1.53477 A24 1.27931 -0.00031 0.00000 -0.04067 -0.04075 1.23856 A25 1.90811 -0.00003 0.00000 -0.00224 -0.00255 1.90556 A26 1.59698 -0.00021 0.00000 -0.02261 -0.02262 1.57436 A27 1.99892 0.00005 0.00000 0.01536 0.01509 2.01401 A28 1.35241 -0.00022 0.00000 -0.03707 -0.03667 1.31574 A29 2.09738 0.00004 0.00000 0.00191 0.00181 2.09919 A30 2.10195 0.00006 0.00000 -0.00042 -0.00044 2.10151 A31 2.01781 -0.00008 0.00000 -0.00102 -0.00091 2.01691 A32 0.76863 0.00022 0.00000 0.00464 0.00367 0.77230 A33 1.69354 0.00000 0.00000 -0.00249 -0.00287 1.69066 A34 2.28404 0.00032 0.00000 0.05605 0.05533 2.33937 A35 1.72874 0.00017 0.00000 -0.00180 -0.00272 1.72602 A36 1.31858 -0.00017 0.00000 -0.01915 -0.01896 1.29962 A37 1.89518 0.00028 0.00000 0.07254 0.07255 1.96773 A38 2.11171 0.00002 0.00000 -0.00657 -0.00707 2.10465 A39 2.10965 -0.00006 0.00000 -0.00294 -0.00351 2.10615 A40 2.02723 -0.00004 0.00000 -0.00621 -0.00688 2.02035 A41 1.40720 -0.00018 0.00000 -0.03636 -0.03633 1.37088 A42 1.44195 -0.00035 0.00000 -0.06404 -0.06394 1.37800 A43 1.24157 -0.00024 0.00000 -0.06807 -0.06771 1.17386 D1 -0.50671 0.00006 0.00000 -0.01227 -0.01197 -0.51867 D2 2.86279 0.00010 0.00000 -0.00949 -0.00929 2.85350 D3 3.04055 -0.00024 0.00000 -0.02028 -0.02005 3.02050 D4 0.12686 -0.00021 0.00000 -0.01749 -0.01737 0.10949 D5 1.06265 -0.00006 0.00000 -0.01705 -0.01651 1.04614 D6 -1.85103 -0.00003 0.00000 -0.01426 -0.01383 -1.86487 D7 1.31767 -0.00020 0.00000 -0.00968 -0.00938 1.30829 D8 -2.20859 0.00011 0.00000 -0.00240 -0.00204 -2.21063 D9 -0.47582 -0.00012 0.00000 -0.02423 -0.02332 -0.49914 D10 -0.95001 0.00010 0.00000 0.03180 0.03185 -0.91816 D11 -3.09857 0.00013 0.00000 0.04269 0.04257 -3.05600 D12 3.13946 0.00015 0.00000 0.03596 0.03610 -3.10763 D13 0.99091 0.00018 0.00000 0.04685 0.04681 1.03772 D14 0.03248 -0.00021 0.00000 -0.01854 -0.01842 0.01405 D15 -2.92053 0.00008 0.00000 0.00810 0.00811 -2.91242 D16 -1.03780 -0.00002 0.00000 -0.00875 -0.00832 -1.04611 D17 2.94848 -0.00023 0.00000 -0.02127 -0.02109 2.92739 D18 -0.00453 0.00006 0.00000 0.00537 0.00544 0.00091 D19 1.87820 -0.00003 0.00000 -0.01148 -0.01098 1.86722 D20 1.11396 -0.00018 0.00000 -0.02877 -0.02881 1.08515 D21 -1.83905 0.00011 0.00000 -0.00214 -0.00228 -1.84133 D22 0.04368 0.00002 0.00000 -0.01898 -0.01870 0.02498 D23 -1.10802 -0.00005 0.00000 0.01722 0.01786 -1.09016 D24 3.06802 0.00013 0.00000 0.01939 0.01961 3.08763 D25 -2.13414 0.00014 0.00000 0.00534 0.00500 -2.12914 D26 3.08951 0.00026 0.00000 0.02969 0.02927 3.11878 D27 -0.85591 0.00051 0.00000 0.07243 0.07378 -0.78213 D28 0.44270 0.00054 0.00000 0.05745 0.05719 0.49989 D29 -3.00634 -0.00001 0.00000 -0.00042 -0.00059 -3.00693 D30 -2.88943 0.00024 0.00000 0.03051 0.03041 -2.85902 D31 -0.05529 -0.00031 0.00000 -0.02736 -0.02737 -0.08266 D32 0.99826 0.00005 0.00000 0.03248 0.03153 1.02979 D33 3.11497 -0.00009 0.00000 0.02621 0.02577 3.14074 D34 -1.66048 -0.00024 0.00000 -0.04628 -0.04654 -1.70702 D35 1.77319 0.00024 0.00000 0.00862 0.00825 1.78144 D36 0.09888 0.00009 0.00000 0.00219 0.00226 0.10114 D37 -0.22564 -0.00023 0.00000 -0.00831 -0.00889 -0.23453 D38 -2.25589 -0.00017 0.00000 -0.00281 -0.00298 -2.25886 D39 2.04147 -0.00016 0.00000 -0.00785 -0.00740 2.03407 D40 1.98582 -0.00010 0.00000 0.01603 0.01663 2.00244 D41 -2.20597 -0.00011 0.00000 0.00893 0.00935 -2.19662 D42 -0.23070 -0.00024 0.00000 -0.01246 -0.01340 -0.24410 D43 -0.37858 0.00001 0.00000 -0.02329 -0.02335 -0.40193 D44 -1.74893 0.00011 0.00000 0.00038 0.00052 -1.74840 D45 1.68293 0.00046 0.00000 0.06584 0.06562 1.74855 D46 -2.10791 -0.00020 0.00000 -0.05252 -0.05266 -2.16056 D47 2.80493 -0.00010 0.00000 -0.02885 -0.02878 2.77615 D48 -0.04639 0.00025 0.00000 0.03660 0.03632 -0.01008 D49 1.43274 -0.00024 0.00000 -0.05366 -0.05382 1.37892 D50 0.06239 -0.00014 0.00000 -0.02999 -0.02994 0.03245 D51 -2.78893 0.00021 0.00000 0.03547 0.03516 -2.75377 D52 -0.52052 -0.00013 0.00000 -0.02454 -0.02436 -0.54488 D53 1.47627 0.00008 0.00000 0.01183 0.01176 1.48803 D54 -2.04597 0.00015 0.00000 0.01301 0.01293 -2.03304 D55 -0.20012 -0.00027 0.00000 -0.05108 -0.05206 -0.25218 D56 -0.67679 -0.00032 0.00000 -0.04387 -0.04579 -0.72258 D57 0.57841 0.00015 0.00000 -0.00236 -0.00087 0.57754 D58 0.10174 0.00011 0.00000 0.00486 0.00540 0.10714 D59 -1.39779 -0.00025 0.00000 -0.05581 -0.05501 -1.45280 D60 -1.87445 -0.00030 0.00000 -0.04859 -0.04874 -1.92320 D61 2.02066 0.00007 0.00000 0.00671 0.00716 2.02781 D62 1.54399 0.00002 0.00000 0.01393 0.01343 1.55742 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.101037 0.001800 NO RMS Displacement 0.021525 0.001200 NO Predicted change in Energy=-8.326270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983977 0.216312 0.120989 2 6 0 -1.754430 -0.013667 -0.996184 3 1 0 -0.976329 -0.493661 0.938881 4 1 0 -0.674302 1.224062 0.380490 5 6 0 -2.051505 -1.322914 -1.439049 6 1 0 -1.962730 0.812003 -1.671596 7 6 0 -1.602823 -2.437672 -0.772030 8 1 0 -2.473063 -1.439494 -2.434174 9 1 0 -1.422519 -2.411183 0.294509 10 1 0 -1.736486 -3.427856 -1.196274 11 6 0 0.953430 -0.800520 -0.475341 12 6 0 0.683265 -2.091306 -0.873162 13 1 0 1.116536 -0.025281 -1.212504 14 1 0 1.364400 -0.603887 0.509873 15 1 0 0.849321 -2.923701 -0.197057 16 1 0 0.621706 -2.343679 -1.923252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376432 0.000000 3 H 1.083082 2.140166 0.000000 4 H 1.085725 2.143334 1.831282 0.000000 5 C 2.437735 1.413687 2.738286 3.419722 0.000000 6 H 2.127479 1.086877 3.080963 2.457824 2.149379 7 C 2.867767 2.439063 2.664374 3.949525 1.374378 8 H 3.389386 2.148775 3.809503 4.272284 1.087004 9 H 2.669487 2.743016 2.071519 3.712443 2.141303 10 H 3.947330 3.420093 3.707589 5.025411 2.142185 11 C 2.267841 2.867563 2.412085 2.735121 3.198634 12 C 3.015482 3.205319 2.930908 3.795563 2.896484 13 H 2.499745 2.879127 3.037749 2.702885 3.430985 14 H 2.517703 3.513355 2.382270 2.741248 3.997962 15 H 3.649907 3.985777 3.244757 4.456336 3.538341 16 H 3.648382 3.454624 3.764052 4.440230 2.902149 6 7 8 9 10 6 H 0.000000 7 C 3.391038 0.000000 8 H 2.431297 2.125183 0.000000 9 H 3.813965 1.081997 3.081159 0.000000 10 H 4.272414 1.085501 2.455306 1.831565 0.000000 11 C 3.540515 3.050036 3.998271 2.971875 3.828614 12 C 4.008489 2.314389 3.581065 2.429013 2.783156 13 H 3.223925 3.661770 4.046938 3.796106 4.440440 14 H 4.222954 3.716242 4.908338 3.328606 4.527828 15 H 4.902793 2.565118 4.271511 2.380246 2.817624 16 H 4.086682 2.506527 3.264382 3.016932 2.695367 11 12 13 14 15 11 C 0.000000 12 C 1.377454 0.000000 13 H 1.082131 2.138068 0.000000 14 H 1.085452 2.142229 1.833795 0.000000 15 H 2.143871 1.085161 3.082754 2.479232 0.000000 16 H 2.141922 1.081744 2.474872 3.081975 1.835207 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 -0.385870 1.440177 0.513185 2 6 0 -1.270024 0.762775 -0.295495 3 1 0 -0.072055 1.017264 1.459616 4 1 0 -0.271884 2.516466 0.427116 5 6 0 -1.336126 -0.649314 -0.307544 6 1 0 -1.776901 1.303177 -1.090695 7 6 0 -0.534965 -1.423666 0.497089 8 1 0 -1.890232 -1.125380 -1.112469 9 1 0 -0.178736 -1.051476 1.448557 10 1 0 -0.513681 -2.502930 0.382853 11 6 0 1.594033 0.631725 -0.241462 12 6 0 1.557517 -0.745112 -0.222272 13 1 0 1.443265 1.168596 -1.168848 14 1 0 2.118072 1.178316 0.536245 15 1 0 2.025592 -1.298707 0.585201 16 1 0 1.369173 -1.304839 -1.128585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3338920 3.4785732 2.2750615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5317049593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.274581056 A.U. after 13 cycles Convg = 0.6952D-08 -V/T = 2.0093 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+02 5.69D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D+01 6.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-02 5.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-08 2.99D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-11 6.31D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.92D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 63.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001003167 0.000090901 0.000481390 2 6 -0.000341656 0.000058363 -0.000006502 3 1 -0.000124984 0.000550377 0.000430810 4 1 0.000078323 0.000011049 -0.000124221 5 6 -0.001069776 0.000503905 0.000006916 6 1 -0.000032885 -0.000015371 -0.000036544 7 6 0.000563382 -0.000399812 -0.000209572 8 1 0.000009896 0.000043332 -0.000036874 9 1 -0.000275436 -0.000263278 0.000608205 10 1 -0.000126389 -0.000035407 0.000023185 11 6 0.000899338 -0.000070616 -0.000369124 12 6 -0.000686677 -0.000293127 -0.000356654 13 1 0.000942870 -0.000052471 -0.000208231 14 1 -0.000174431 -0.000024273 0.000077224 15 1 0.000076674 -0.000058461 -0.000004316 16 1 0.001264919 -0.000045111 -0.000275691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264919 RMS 0.000424385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000559539 RMS 0.000132444 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02180 0.00142 0.00534 0.00674 0.00742 Eigenvalues --- 0.00931 0.01176 0.01199 0.01363 0.01575 Eigenvalues --- 0.01624 0.01686 0.01836 0.02019 0.02300 Eigenvalues --- 0.02368 0.02558 0.02978 0.03306 0.05088 Eigenvalues --- 0.05254 0.07384 0.07696 0.07710 0.07941 Eigenvalues --- 0.09999 0.11371 0.14240 0.26532 0.28726 Eigenvalues --- 0.30507 0.31936 0.33932 0.35518 0.35559 Eigenvalues --- 0.36075 0.36161 0.36197 0.36286 0.41353 Eigenvalues --- 0.43040 0.43970 Eigenvectors required to have negative eigenvalues: R4 R16 D28 R17 D51 1 -0.42113 -0.26575 0.20932 -0.20495 0.18915 D1 A24 A22 D47 D46 1 -0.18784 -0.18425 0.18271 -0.16819 -0.16630 RFO step: Lambda0=2.182647801D-06 Lambda=-2.58096083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01714900 RMS(Int)= 0.00029154 Iteration 2 RMS(Cart)= 0.00024840 RMS(Int)= 0.00016514 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60108 0.00008 0.00000 0.00013 0.00030 2.60138 R2 2.04673 -0.00005 0.00000 -0.00001 0.00018 2.04691 R3 2.05172 0.00001 0.00000 0.00009 0.00009 2.05181 R4 4.28560 0.00038 0.00000 0.04284 0.04263 4.32823 R5 4.72383 0.00042 0.00000 0.05243 0.05261 4.77644 R6 2.67148 0.00010 0.00000 -0.00141 -0.00145 2.67003 R7 2.05390 0.00002 0.00000 0.00029 0.00029 2.05419 R8 5.44076 0.00049 0.00000 0.09113 0.09101 5.53177 R9 4.55818 0.00027 0.00000 0.02582 0.02604 4.58422 R10 5.53861 0.00041 0.00000 0.05630 0.05610 5.59472 R11 2.59720 0.00053 0.00000 0.00395 0.00377 2.60097 R12 2.05414 0.00002 0.00000 0.00006 0.00006 2.05420 R13 5.48427 0.00056 0.00000 0.05209 0.05214 5.53641 R14 2.04468 0.00035 0.00000 0.00192 0.00174 2.04641 R15 2.05130 0.00004 0.00000 0.00045 0.00045 2.05175 R16 4.73665 0.00018 0.00000 0.04138 0.04123 4.77788 R17 4.59017 0.00024 0.00000 -0.00473 -0.00459 4.58558 R18 2.60301 0.00015 0.00000 0.00229 0.00240 2.60541 R19 2.04493 -0.00001 0.00000 0.00086 0.00090 2.04583 R20 2.05121 0.00000 0.00000 -0.00023 -0.00023 2.05097 R21 2.05066 0.00006 0.00000 0.00027 0.00027 2.05093 R22 2.04420 0.00004 0.00000 0.00146 0.00161 2.04581 A1 2.10289 0.00009 0.00000 0.00460 0.00463 2.10752 A2 2.10451 -0.00003 0.00000 -0.00201 -0.00198 2.10253 A3 1.76181 0.00000 0.00000 0.00172 0.00154 1.76335 A4 2.01079 -0.00004 0.00000 -0.00120 -0.00126 2.00953 A5 1.91086 -0.00008 0.00000 -0.01483 -0.01503 1.89583 A6 1.80838 -0.00002 0.00000 0.00136 0.00134 1.80972 A7 1.54833 -0.00003 0.00000 -0.01042 -0.01017 1.53816 A8 2.12543 0.00007 0.00000 0.00411 0.00399 2.12942 A9 2.07684 0.00000 0.00000 -0.00173 -0.00174 2.07510 A10 2.05850 -0.00007 0.00000 -0.00219 -0.00207 2.05643 A11 1.75409 -0.00001 0.00000 -0.00066 -0.00077 1.75332 A12 1.71882 0.00003 0.00000 0.01295 0.01301 1.73183 A13 1.46504 0.00001 0.00000 -0.00864 -0.00891 1.45613 A14 2.13003 0.00002 0.00000 -0.00037 -0.00049 2.12954 A15 2.05739 -0.00004 0.00000 -0.00118 -0.00105 2.05633 A16 1.75630 -0.00002 0.00000 -0.00356 -0.00366 1.75264 A17 2.07593 0.00000 0.00000 -0.00071 -0.00078 2.07515 A18 1.73834 0.00006 0.00000 -0.00456 -0.00446 1.73388 A19 2.10940 -0.00008 0.00000 -0.00182 -0.00193 2.10747 A20 2.10598 0.00004 0.00000 -0.00333 -0.00336 2.10262 A21 2.01318 -0.00001 0.00000 -0.00309 -0.00325 2.00993 A22 1.87960 0.00003 0.00000 0.01370 0.01352 1.89311 A23 1.53477 0.00006 0.00000 0.00324 0.00329 1.53806 A24 1.23856 -0.00010 0.00000 -0.01719 -0.01727 1.22128 A25 1.90556 -0.00003 0.00000 -0.00257 -0.00288 1.90268 A26 1.57436 -0.00004 0.00000 -0.00744 -0.00739 1.56696 A27 2.01401 -0.00001 0.00000 0.00053 0.00025 2.01426 A28 1.31574 -0.00006 0.00000 -0.02224 -0.02194 1.29380 A29 2.09919 0.00002 0.00000 0.00157 0.00169 2.10088 A30 2.10151 0.00000 0.00000 -0.00060 -0.00060 2.10092 A31 2.01691 -0.00001 0.00000 0.00016 0.00005 2.01696 A32 0.77230 0.00012 0.00000 0.00251 0.00232 0.77462 A33 1.69066 0.00004 0.00000 0.01150 0.01139 1.70206 A34 2.33937 0.00008 0.00000 0.01941 0.01890 2.35827 A35 1.72602 0.00009 0.00000 -0.00590 -0.00631 1.71971 A36 1.29962 -0.00009 0.00000 -0.00751 -0.00741 1.29221 A37 1.96773 0.00012 0.00000 0.04329 0.04341 2.01114 A38 2.10465 0.00000 0.00000 -0.00336 -0.00359 2.10106 A39 2.10615 -0.00005 0.00000 -0.00450 -0.00458 2.10157 A40 2.02035 0.00001 0.00000 -0.00305 -0.00330 2.01705 A41 1.37088 -0.00004 0.00000 -0.02161 -0.02173 1.34915 A42 1.37800 -0.00007 0.00000 -0.02861 -0.02881 1.34920 A43 1.17386 -0.00006 0.00000 -0.03737 -0.03732 1.13654 D1 -0.51867 -0.00002 0.00000 -0.00736 -0.00734 -0.52602 D2 2.85350 0.00000 0.00000 -0.00801 -0.00797 2.84553 D3 3.02050 -0.00008 0.00000 -0.01115 -0.01117 3.00934 D4 0.10949 -0.00006 0.00000 -0.01180 -0.01180 0.09770 D5 1.04614 -0.00003 0.00000 -0.01317 -0.01304 1.03310 D6 -1.86487 -0.00001 0.00000 -0.01381 -0.01367 -1.87854 D7 1.30829 -0.00004 0.00000 -0.00611 -0.00598 1.30231 D8 -2.21063 0.00002 0.00000 -0.00278 -0.00260 -2.21323 D9 -0.49914 -0.00007 0.00000 -0.02342 -0.02290 -0.52205 D10 -0.91816 0.00002 0.00000 0.03705 0.03709 -0.88106 D11 -3.05600 0.00004 0.00000 0.04137 0.04140 -3.01460 D12 -3.10763 0.00007 0.00000 0.03797 0.03806 -3.06957 D13 1.03772 0.00009 0.00000 0.04229 0.04237 1.08008 D14 0.01405 -0.00010 0.00000 -0.01394 -0.01393 0.00013 D15 -2.91242 0.00001 0.00000 -0.00180 -0.00176 -2.91418 D16 -1.04611 0.00005 0.00000 -0.00981 -0.00964 -1.05576 D17 2.92739 -0.00011 0.00000 -0.01326 -0.01327 2.91412 D18 0.00091 0.00000 0.00000 -0.00112 -0.00111 -0.00019 D19 1.86722 0.00004 0.00000 -0.00913 -0.00899 1.85823 D20 1.08515 -0.00012 0.00000 -0.02742 -0.02748 1.05767 D21 -1.84133 0.00000 0.00000 -0.01529 -0.01531 -1.85664 D22 0.02498 0.00003 0.00000 -0.02329 -0.02319 0.00178 D23 -1.09016 -0.00005 0.00000 0.02423 0.02445 -1.06570 D24 3.08763 0.00002 0.00000 0.02280 0.02287 3.11050 D25 -2.12914 0.00000 0.00000 0.00097 0.00086 -2.12829 D26 3.11878 0.00010 0.00000 0.02579 0.02567 -3.13874 D27 -0.78213 0.00027 0.00000 0.06097 0.06150 -0.72063 D28 0.49989 0.00017 0.00000 0.02567 0.02563 0.52552 D29 -3.00693 0.00002 0.00000 -0.00154 -0.00151 -3.00844 D30 -2.85902 0.00005 0.00000 0.01335 0.01331 -2.84572 D31 -0.08266 -0.00010 0.00000 -0.01386 -0.01383 -0.09649 D32 1.02979 0.00000 0.00000 0.03188 0.03154 1.06133 D33 3.14074 -0.00004 0.00000 0.02806 0.02790 -3.11454 D34 -1.70702 -0.00004 0.00000 -0.02226 -0.02220 -1.72922 D35 1.78144 0.00010 0.00000 0.00364 0.00361 1.78505 D36 0.10114 0.00002 0.00000 -0.00599 -0.00591 0.09523 D37 -0.23453 -0.00005 0.00000 0.01220 0.01198 -0.22256 D38 -2.25886 -0.00006 0.00000 0.01279 0.01265 -2.24621 D39 2.03407 -0.00010 0.00000 -0.00597 -0.00583 2.02824 D40 2.00244 0.00001 0.00000 0.02315 0.02336 2.02580 D41 -2.19662 -0.00002 0.00000 0.02085 0.02100 -2.17562 D42 -0.24410 -0.00006 0.00000 0.00928 0.00910 -0.23499 D43 -0.40193 -0.00007 0.00000 -0.03043 -0.03040 -0.43234 D44 -1.74840 -0.00002 0.00000 -0.01825 -0.01814 -1.76655 D45 1.74855 0.00013 0.00000 0.01835 0.01829 1.76685 D46 -2.16056 -0.00012 0.00000 -0.03851 -0.03854 -2.19911 D47 2.77615 -0.00007 0.00000 -0.02632 -0.02628 2.74987 D48 -0.01008 0.00008 0.00000 0.01028 0.01015 0.00007 D49 1.37892 -0.00014 0.00000 -0.04180 -0.04188 1.33704 D50 0.03245 -0.00009 0.00000 -0.02962 -0.02962 0.00283 D51 -2.75377 0.00006 0.00000 0.00699 0.00681 -2.74696 D52 -0.54488 -0.00005 0.00000 -0.02284 -0.02256 -0.56745 D53 1.48803 0.00002 0.00000 0.00040 0.00038 1.48841 D54 -2.03304 0.00004 0.00000 0.00336 0.00340 -2.02964 D55 -0.25218 -0.00014 0.00000 -0.04569 -0.04593 -0.29811 D56 -0.72258 -0.00022 0.00000 -0.04137 -0.04180 -0.76438 D57 0.57754 0.00011 0.00000 -0.00811 -0.00781 0.56973 D58 0.10714 0.00004 0.00000 -0.00380 -0.00367 0.10347 D59 -1.45280 -0.00008 0.00000 -0.03412 -0.03388 -1.48668 D60 -1.92320 -0.00016 0.00000 -0.02980 -0.02975 -1.95294 D61 2.02781 0.00007 0.00000 0.00084 0.00092 2.02874 D62 1.55742 -0.00001 0.00000 0.00516 0.00506 1.56247 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.073255 0.001800 NO RMS Displacement 0.017189 0.001200 NO Predicted change in Energy=-1.358416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992831 0.231302 0.116871 2 6 0 -1.765536 -0.013230 -0.995842 3 1 0 -0.979976 -0.465308 0.946236 4 1 0 -0.681132 1.242746 0.359209 5 6 0 -2.058541 -1.325319 -1.430491 6 1 0 -1.980828 0.806655 -1.676332 7 6 0 -1.588718 -2.435808 -0.766805 8 1 0 -2.484448 -1.447679 -2.423104 9 1 0 -1.414229 -2.409666 0.301640 10 1 0 -1.723578 -3.427229 -1.188378 11 6 0 0.960316 -0.812373 -0.467848 12 6 0 0.676065 -2.093836 -0.889671 13 1 0 1.155301 -0.029191 -1.189406 14 1 0 1.348224 -0.636592 0.530433 15 1 0 0.835157 -2.938024 -0.226402 16 1 0 0.645249 -2.328892 -1.945993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376589 0.000000 3 H 1.083179 2.143162 0.000000 4 H 1.085773 2.142329 1.830672 0.000000 5 C 2.439905 1.412922 2.748045 3.419830 0.000000 6 H 2.126674 1.087028 3.081794 2.454142 2.147508 7 C 2.872184 2.439796 2.681035 3.952643 1.376372 8 H 3.390482 2.147453 3.818499 4.269848 1.087036 9 H 2.680752 2.747686 2.093946 3.725703 2.142715 10 H 3.952533 3.419681 3.725922 5.028955 2.142160 11 C 2.290401 2.889234 2.425865 2.757152 3.209874 12 C 3.033909 3.209611 2.960596 3.812409 2.891570 13 H 2.527586 2.927287 3.051323 2.718183 3.473738 14 H 2.530774 3.523293 2.371233 2.771194 3.990692 15 H 3.674779 3.988741 3.283917 4.485634 3.524789 16 H 3.673324 3.475193 3.805166 4.453072 2.929742 6 7 8 9 10 6 H 0.000000 7 C 3.390363 0.000000 8 H 2.427617 2.126513 0.000000 9 H 3.818132 1.082915 3.081399 0.000000 10 H 4.269667 1.085738 2.453995 1.830652 0.000000 11 C 3.568195 3.036855 4.011612 2.963431 3.815746 12 C 4.011329 2.293748 3.571803 2.426582 2.761422 13 H 3.281927 3.674240 4.096571 3.806884 4.453607 14 H 4.246806 3.680440 4.906182 3.290484 4.491986 15 H 4.904558 2.533659 4.250460 2.370175 2.777021 16 H 4.098861 2.528345 3.286210 3.049563 2.718762 11 12 13 14 15 11 C 0.000000 12 C 1.378724 0.000000 13 H 1.082608 2.140623 0.000000 14 H 1.085328 2.142908 1.834121 0.000000 15 H 2.142977 1.085306 3.080775 2.476413 0.000000 16 H 2.141030 1.082598 2.474107 3.080704 1.834148 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 -0.453548 1.437012 0.501670 2 6 0 -1.306330 0.711680 -0.299363 3 1 0 -0.123684 1.045950 1.456415 4 1 0 -0.382029 2.515195 0.395313 5 6 0 -1.312829 -0.701226 -0.300019 6 1 0 -1.836702 1.221889 -1.099376 7 6 0 -0.467058 -1.435140 0.500259 8 1 0 -1.848057 -1.205701 -1.100447 9 1 0 -0.133448 -1.047972 1.454989 10 1 0 -0.404860 -2.513708 0.392332 11 6 0 1.581943 0.683949 -0.230183 12 6 0 1.577855 -0.694768 -0.228754 13 1 0 1.444751 1.230772 -1.154414 14 1 0 2.067977 1.232123 0.570576 15 1 0 2.058312 -1.244269 0.574427 16 1 0 1.437542 -1.243322 -1.151477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3295667 3.4651212 2.2655034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2650579790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 402 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= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.274726822 A.U. after 12 cycles Convg = 0.7759D-08 -V/T = 2.0094 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+02 6.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-02 5.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-08 3.67D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-11 7.32D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-15 1.88D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 63.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000037299 -0.000016814 0.000037680 2 6 -0.000104836 -0.000000649 0.000024575 3 1 -0.000014762 0.000058890 -0.000037446 4 1 -0.000021292 0.000005711 -0.000016287 5 6 -0.000072265 0.000134380 -0.000054359 6 1 -0.000015305 -0.000005250 0.000000486 7 6 0.000086513 -0.000070829 -0.000031194 8 1 -0.000002044 0.000010387 -0.000000513 9 1 0.000013031 -0.000030914 0.000102742 10 1 -0.000008063 -0.000008787 -0.000004359 11 6 0.000011693 -0.000013869 -0.000024936 12 6 -0.000055318 -0.000062142 -0.000007276 13 1 0.000061439 -0.000022314 -0.000004771 14 1 -0.000015459 -0.000004582 0.000007407 15 1 0.000042247 -0.000004793 -0.000001394 16 1 0.000057122 0.000031577 0.000009645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134380 RMS 0.000043578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112728 RMS 0.000017979 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02201 0.00149 0.00517 0.00657 0.00742 Eigenvalues --- 0.00903 0.01200 0.01206 0.01342 0.01597 Eigenvalues --- 0.01628 0.01712 0.01843 0.01997 0.02329 Eigenvalues --- 0.02360 0.02562 0.03024 0.03361 0.05093 Eigenvalues --- 0.05247 0.07355 0.07722 0.07738 0.07947 Eigenvalues --- 0.10030 0.11390 0.14223 0.26397 0.28638 Eigenvalues --- 0.30522 0.31781 0.33904 0.35500 0.35518 Eigenvalues --- 0.36060 0.36137 0.36191 0.36240 0.41126 Eigenvalues --- 0.42874 0.43789 Eigenvectors required to have negative eigenvalues: R4 R16 R17 D28 D1 1 0.41762 0.27725 0.20854 -0.20763 0.18622 D51 A24 A22 D47 D46 1 -0.18440 0.18312 -0.18064 0.17284 0.16207 RFO step: Lambda0=1.069996397D-08 Lambda=-1.59945674D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157176 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60138 0.00001 0.00000 -0.00004 -0.00004 2.60133 R2 2.04691 -0.00004 0.00000 -0.00020 -0.00020 2.04671 R3 2.05181 0.00000 0.00000 -0.00001 -0.00001 2.05181 R4 4.32823 0.00003 0.00000 0.00407 0.00406 4.33229 R5 4.77644 0.00001 0.00000 0.00344 0.00344 4.77988 R6 2.67003 -0.00003 0.00000 -0.00006 -0.00006 2.66998 R7 2.05419 0.00000 0.00000 0.00002 0.00002 2.05421 R8 5.53177 0.00004 0.00000 0.00819 0.00819 5.53996 R9 4.58422 0.00000 0.00000 0.00052 0.00052 4.58474 R10 5.59472 0.00002 0.00000 0.00364 0.00363 5.59835 R11 2.60097 0.00011 0.00000 0.00038 0.00038 2.60135 R12 2.05420 0.00000 0.00000 0.00000 0.00000 2.05421 R13 5.53641 0.00005 0.00000 0.00311 0.00312 5.53952 R14 2.04641 0.00007 0.00000 0.00030 0.00030 2.04671 R15 2.05175 0.00001 0.00000 0.00005 0.00005 2.05180 R16 4.77788 -0.00002 0.00000 0.00204 0.00204 4.77992 R17 4.58558 0.00001 0.00000 -0.00101 -0.00101 4.58457 R18 2.60541 -0.00001 0.00000 0.00000 0.00000 2.60541 R19 2.04583 -0.00001 0.00000 -0.00001 -0.00001 2.04583 R20 2.05097 0.00000 0.00000 -0.00001 -0.00001 2.05096 R21 2.05093 0.00001 0.00000 0.00003 0.00003 2.05096 R22 2.04581 -0.00001 0.00000 0.00001 0.00001 2.04583 A1 2.10752 0.00001 0.00000 0.00008 0.00008 2.10760 A2 2.10253 -0.00002 0.00000 -0.00024 -0.00024 2.10229 A3 1.76335 0.00001 0.00000 0.00073 0.00073 1.76408 A4 2.00953 0.00001 0.00000 0.00013 0.00013 2.00966 A5 1.89583 -0.00001 0.00000 -0.00225 -0.00225 1.89358 A6 1.80972 0.00001 0.00000 0.00086 0.00086 1.81057 A7 1.53816 0.00001 0.00000 -0.00012 -0.00012 1.53805 A8 2.12942 0.00000 0.00000 0.00032 0.00032 2.12974 A9 2.07510 0.00001 0.00000 -0.00006 -0.00006 2.07504 A10 2.05643 -0.00001 0.00000 -0.00027 -0.00027 2.05617 A11 1.75332 -0.00001 0.00000 -0.00049 -0.00049 1.75283 A12 1.73183 0.00001 0.00000 0.00205 0.00205 1.73388 A13 1.45613 0.00001 0.00000 0.00018 0.00018 1.45632 A14 2.12954 0.00000 0.00000 0.00016 0.00016 2.12970 A15 2.05633 -0.00001 0.00000 -0.00017 -0.00017 2.05617 A16 1.75264 0.00001 0.00000 -0.00001 -0.00001 1.75263 A17 2.07515 0.00001 0.00000 -0.00008 -0.00008 2.07507 A18 1.73388 0.00001 0.00000 0.00001 0.00001 1.73388 A19 2.10747 -0.00001 0.00000 0.00005 0.00005 2.10752 A20 2.10262 0.00000 0.00000 -0.00032 -0.00032 2.10230 A21 2.00993 0.00001 0.00000 -0.00023 -0.00023 2.00970 A22 1.89311 0.00000 0.00000 0.00049 0.00049 1.89361 A23 1.53806 0.00000 0.00000 0.00026 0.00026 1.53832 A24 1.22128 -0.00002 0.00000 -0.00075 -0.00075 1.22053 A25 1.90268 0.00001 0.00000 0.00002 0.00002 1.90270 A26 1.56696 0.00000 0.00000 -0.00039 -0.00039 1.56657 A27 2.01426 -0.00001 0.00000 -0.00068 -0.00068 2.01358 A28 1.29380 0.00000 0.00000 -0.00161 -0.00161 1.29219 A29 2.10088 0.00000 0.00000 0.00012 0.00013 2.10101 A30 2.10092 -0.00001 0.00000 -0.00002 -0.00002 2.10090 A31 2.01696 0.00000 0.00000 0.00008 0.00008 2.01704 A32 0.77462 0.00001 0.00000 0.00038 0.00038 0.77500 A33 1.70206 0.00002 0.00000 0.00181 0.00181 1.70387 A34 2.35827 -0.00001 0.00000 0.00013 0.00013 2.35840 A35 1.71971 0.00000 0.00000 -0.00067 -0.00067 1.71904 A36 1.29221 -0.00001 0.00000 0.00002 0.00002 1.29223 A37 2.01114 0.00002 0.00000 0.00261 0.00261 2.01375 A38 2.10106 0.00000 0.00000 -0.00013 -0.00013 2.10093 A39 2.10157 -0.00002 0.00000 -0.00058 -0.00058 2.10099 A40 2.01705 0.00001 0.00000 -0.00002 -0.00002 2.01703 A41 1.34915 0.00001 0.00000 -0.00127 -0.00127 1.34787 A42 1.34920 0.00001 0.00000 -0.00121 -0.00121 1.34799 A43 1.13654 0.00000 0.00000 -0.00208 -0.00208 1.13446 D1 -0.52602 -0.00002 0.00000 -0.00075 -0.00075 -0.52677 D2 2.84553 0.00000 0.00000 -0.00068 -0.00068 2.84484 D3 3.00934 -0.00001 0.00000 -0.00069 -0.00069 3.00864 D4 0.09770 0.00001 0.00000 -0.00062 -0.00062 0.09707 D5 1.03310 -0.00002 0.00000 -0.00218 -0.00218 1.03092 D6 -1.87854 -0.00001 0.00000 -0.00211 -0.00211 -1.88065 D7 1.30231 0.00001 0.00000 -0.00037 -0.00037 1.30194 D8 -2.21323 -0.00001 0.00000 -0.00050 -0.00050 -2.21373 D9 -0.52205 0.00000 0.00000 -0.00175 -0.00174 -0.52379 D10 -0.88106 0.00000 0.00000 0.00370 0.00371 -0.87736 D11 -3.01460 0.00000 0.00000 0.00388 0.00388 -3.01072 D12 -3.06957 0.00001 0.00000 0.00330 0.00330 -3.06627 D13 1.08008 0.00001 0.00000 0.00347 0.00347 1.08356 D14 0.00013 0.00000 0.00000 -0.00026 -0.00026 -0.00013 D15 -2.91418 0.00001 0.00000 0.00015 0.00015 -2.91404 D16 -1.05576 0.00003 0.00000 0.00009 0.00009 -1.05567 D17 2.91412 -0.00001 0.00000 -0.00030 -0.00030 2.91381 D18 -0.00019 0.00000 0.00000 0.00010 0.00010 -0.00009 D19 1.85823 0.00001 0.00000 0.00004 0.00004 1.85828 D20 1.05767 -0.00001 0.00000 -0.00234 -0.00234 1.05533 D21 -1.85664 -0.00001 0.00000 -0.00193 -0.00193 -1.85858 D22 0.00178 0.00001 0.00000 -0.00199 -0.00199 -0.00021 D23 -1.06570 -0.00001 0.00000 0.00211 0.00211 -1.06359 D24 3.11050 0.00000 0.00000 0.00190 0.00190 3.11240 D25 -2.12829 -0.00003 0.00000 0.00018 0.00018 -2.12811 D26 -3.13874 0.00000 0.00000 0.00217 0.00217 -3.13657 D27 -0.72063 0.00003 0.00000 0.00532 0.00532 -0.71531 D28 0.52552 0.00001 0.00000 0.00125 0.00125 0.52677 D29 -3.00844 0.00000 0.00000 -0.00026 -0.00026 -3.00870 D30 -2.84572 0.00000 0.00000 0.00083 0.00083 -2.84489 D31 -0.09649 -0.00001 0.00000 -0.00069 -0.00068 -0.09717 D32 1.06133 0.00000 0.00000 0.00271 0.00271 1.06404 D33 -3.11454 0.00000 0.00000 0.00253 0.00253 -3.11202 D34 -1.72922 -0.00001 0.00000 -0.00167 -0.00166 -1.73088 D35 1.78505 0.00000 0.00000 -0.00020 -0.00020 1.78485 D36 0.09523 0.00000 0.00000 -0.00066 -0.00066 0.09456 D37 -0.22256 0.00000 0.00000 0.00147 0.00147 -0.22109 D38 -2.24621 0.00000 0.00000 0.00156 0.00156 -2.24465 D39 2.02824 -0.00003 0.00000 -0.00104 -0.00104 2.02721 D40 2.02580 -0.00001 0.00000 0.00162 0.00162 2.02742 D41 -2.17562 -0.00001 0.00000 0.00165 0.00165 -2.17397 D42 -0.23499 0.00000 0.00000 0.00131 0.00131 -0.23368 D43 -0.43234 -0.00002 0.00000 -0.00282 -0.00282 -0.43516 D44 -1.76655 -0.00001 0.00000 -0.00247 -0.00247 -1.76901 D45 1.76685 0.00000 0.00000 -0.00031 -0.00031 1.76654 D46 -2.19911 -0.00002 0.00000 -0.00274 -0.00274 -2.20184 D47 2.74987 -0.00001 0.00000 -0.00238 -0.00238 2.74749 D48 0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00015 D49 1.33704 -0.00001 0.00000 -0.00331 -0.00331 1.33374 D50 0.00283 -0.00001 0.00000 -0.00295 -0.00295 -0.00012 D51 -2.74696 0.00000 0.00000 -0.00079 -0.00079 -2.74776 D52 -0.56745 0.00000 0.00000 -0.00162 -0.00162 -0.56907 D53 1.48841 0.00001 0.00000 0.00003 0.00003 1.48843 D54 -2.02964 0.00001 0.00000 0.00055 0.00055 -2.02909 D55 -0.29811 -0.00001 0.00000 -0.00388 -0.00388 -0.30199 D56 -0.76438 -0.00003 0.00000 -0.00343 -0.00343 -0.76781 D57 0.56973 0.00002 0.00000 -0.00097 -0.00097 0.56876 D58 0.10347 0.00000 0.00000 -0.00053 -0.00053 0.10294 D59 -1.48668 0.00002 0.00000 -0.00191 -0.00191 -1.48858 D60 -1.95294 0.00000 0.00000 -0.00146 -0.00146 -1.95440 D61 2.02874 0.00002 0.00000 0.00017 0.00017 2.02890 D62 1.56247 0.00001 0.00000 0.00061 0.00061 1.56308 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006030 0.001800 NO RMS Displacement 0.001572 0.001200 NO Predicted change in Energy=-7.943782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993433 0.232918 0.116091 2 6 0 -1.766837 -0.012961 -0.995811 3 1 0 -0.979649 -0.462790 0.946062 4 1 0 -0.682128 1.244803 0.357069 5 6 0 -2.059140 -1.325370 -1.429863 6 1 0 -1.983447 0.806391 -1.676544 7 6 0 -1.587624 -2.435601 -0.766524 8 1 0 -2.485669 -1.448164 -2.422157 9 1 0 -1.413029 -2.409649 0.302067 10 1 0 -1.722536 -3.427067 -1.188047 11 6 0 0.961154 -0.813792 -0.466819 12 6 0 0.675910 -2.094364 -0.890677 13 1 0 1.158492 -0.029927 -1.186990 14 1 0 1.347036 -0.639699 0.532536 15 1 0 0.834820 -2.939693 -0.228794 16 1 0 0.646577 -2.327477 -1.947479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376567 0.000000 3 H 1.083075 2.143101 0.000000 4 H 1.085769 2.142160 1.830657 0.000000 5 C 2.440075 1.412890 2.748520 3.419806 0.000000 6 H 2.126626 1.087039 3.081637 2.453817 2.147320 7 C 2.872814 2.440056 2.682269 3.953196 1.376575 8 H 3.390502 2.147321 3.818894 4.269535 1.087039 9 H 2.682127 2.748414 2.095903 3.727232 2.143058 10 H 3.953208 3.419800 3.727364 5.029533 2.142173 11 C 2.292552 2.891902 2.426139 2.759888 3.211127 12 C 3.035873 3.210966 2.962519 3.814600 2.891811 13 H 2.529405 2.931619 3.051054 2.719732 3.477113 14 H 2.532327 3.524890 2.369760 2.774823 3.990387 15 H 3.677895 3.990325 3.287496 4.489362 3.524714 16 H 3.674721 3.476669 3.807131 4.453941 2.931390 6 7 8 9 10 6 H 0.000000 7 C 3.390475 0.000000 8 H 2.427176 2.126649 0.000000 9 H 3.818794 1.083071 3.081624 0.000000 10 H 4.269528 1.085766 2.453865 1.830676 0.000000 11 C 3.571988 3.035845 4.013273 2.962210 3.814652 12 C 4.012997 2.292475 3.571916 2.426048 2.759904 13 H 3.287989 3.674944 4.100847 3.806979 4.454311 14 H 4.250097 3.677642 4.906470 3.286913 4.489109 15 H 4.906297 2.532094 4.249841 2.369722 2.774486 16 H 4.100190 2.529427 3.287777 3.051096 2.720024 11 12 13 14 15 11 C 0.000000 12 C 1.378726 0.000000 13 H 1.082605 2.140698 0.000000 14 H 1.085322 2.142894 1.834159 0.000000 15 H 2.142912 1.085321 3.080526 2.476279 0.000000 16 H 2.140691 1.082605 2.473689 3.080538 1.834155 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 -0.460217 1.436461 0.500351 2 6 0 -1.310324 0.706507 -0.299288 3 1 0 -0.128101 1.048086 1.455293 4 1 0 -0.393621 2.514805 0.392495 5 6 0 -1.310455 -0.706383 -0.299199 6 1 0 -1.843824 1.213648 -1.099189 7 6 0 -0.460352 -1.436353 0.500443 8 1 0 -1.844121 -1.213528 -1.098985 9 1 0 -0.128095 -1.047817 1.455266 10 1 0 -0.393969 -2.514728 0.392790 11 6 0 1.580676 0.689252 -0.229186 12 6 0 1.580465 -0.689474 -0.229406 13 1 0 1.443644 1.236908 -1.152944 14 1 0 2.063249 1.237812 0.573390 15 1 0 2.062956 -1.238467 0.572922 16 1 0 1.443124 -1.236781 -1.153325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3296183 3.4628266 2.2639779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2322802066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4912910. SCF Done: E(RB3LYP) = -233.274727723 A.U. after 9 cycles Convg = 0.4457D-08 -V/T = 2.0094 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 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+02 6.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-02 5.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-08 3.85D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-15 1.88D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 63.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000007767 0.000002824 0.000002587 2 6 -0.000005379 0.000000038 0.000002362 3 1 0.000000755 -0.000002822 -0.000002187 4 1 -0.000001235 -0.000000340 0.000000557 5 6 0.000002721 0.000000271 0.000001295 6 1 -0.000003282 -0.000000537 0.000002271 7 6 -0.000003192 0.000005856 0.000001797 8 1 -0.000001023 -0.000000862 0.000001890 9 1 0.000001322 -0.000004248 0.000001764 10 1 0.000001419 -0.000000978 0.000000530 11 6 -0.000001355 -0.000001954 -0.000002508 12 6 0.000000263 -0.000001826 -0.000002511 13 1 -0.000002825 0.000001126 -0.000001968 14 1 0.000001075 0.000001650 -0.000002172 15 1 0.000002136 0.000001344 -0.000001704 16 1 0.000000835 0.000000457 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007767 RMS 0.000002445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001781 RMS 0.000000664 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02200 0.00150 0.00515 0.00654 0.00742 Eigenvalues --- 0.00901 0.01199 0.01208 0.01340 0.01598 Eigenvalues --- 0.01627 0.01713 0.01844 0.01994 0.02329 Eigenvalues --- 0.02359 0.02560 0.03029 0.03361 0.05093 Eigenvalues --- 0.05246 0.07353 0.07723 0.07740 0.07947 Eigenvalues --- 0.10032 0.11389 0.14220 0.26390 0.28646 Eigenvalues --- 0.30533 0.31780 0.33905 0.35499 0.35515 Eigenvalues --- 0.36057 0.36136 0.36190 0.36235 0.41099 Eigenvalues --- 0.42859 0.43788 Eigenvectors required to have negative eigenvalues: R4 R16 R17 D28 D1 1 0.41766 0.27759 0.20851 -0.20742 0.18616 D51 A24 A22 D47 D46 1 -0.18389 0.18306 -0.18049 0.17329 0.16208 RFO step: Lambda0=1.322724916D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012023 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60133 0.00000 0.00000 0.00001 0.00001 2.60134 R2 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R3 2.05181 0.00000 0.00000 0.00000 0.00000 2.05180 R4 4.33229 0.00000 0.00000 -0.00006 -0.00006 4.33223 R5 4.77988 0.00000 0.00000 0.00003 0.00003 4.77991 R6 2.66998 0.00000 0.00000 0.00000 0.00000 2.66997 R7 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R8 5.53996 0.00000 0.00000 -0.00019 -0.00019 5.53977 R9 4.58474 0.00000 0.00000 -0.00009 -0.00009 4.58465 R10 5.59835 0.00000 0.00000 -0.00029 -0.00029 5.59806 R11 2.60135 0.00000 0.00000 -0.00001 -0.00001 2.60134 R12 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R13 5.53952 0.00000 0.00000 0.00024 0.00024 5.53976 R14 2.04671 0.00000 0.00000 0.00000 0.00000 2.04671 R15 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R16 4.77992 0.00000 0.00000 -0.00001 -0.00001 4.77991 R17 4.58457 0.00000 0.00000 0.00008 0.00008 4.58465 R18 2.60541 0.00000 0.00000 0.00000 0.00000 2.60541 R19 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 R20 2.05096 0.00000 0.00000 0.00000 0.00000 2.05096 R21 2.05096 0.00000 0.00000 0.00000 0.00000 2.05096 R22 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 2.10760 0.00000 0.00000 -0.00004 -0.00004 2.10756 A2 2.10229 0.00000 0.00000 0.00001 0.00001 2.10229 A3 1.76408 0.00000 0.00000 -0.00001 -0.00001 1.76407 A4 2.00966 0.00000 0.00000 0.00002 0.00002 2.00968 A5 1.89358 0.00000 0.00000 0.00001 0.00001 1.89358 A6 1.81057 0.00000 0.00000 0.00005 0.00005 1.81063 A7 1.53805 0.00000 0.00000 0.00013 0.00013 1.53818 A8 2.12974 0.00000 0.00000 -0.00002 -0.00002 2.12972 A9 2.07504 0.00000 0.00000 0.00001 0.00001 2.07506 A10 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A11 1.75283 0.00000 0.00000 -0.00010 -0.00010 1.75273 A12 1.73388 0.00000 0.00000 0.00001 0.00001 1.73389 A13 1.45632 0.00000 0.00000 0.00013 0.00013 1.45644 A14 2.12970 0.00000 0.00000 0.00002 0.00002 2.12972 A15 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 A16 1.75263 0.00000 0.00000 0.00010 0.00010 1.75273 A17 2.07507 0.00000 0.00000 -0.00001 -0.00001 2.07506 A18 1.73388 0.00000 0.00000 0.00000 0.00000 1.73389 A19 2.10752 0.00000 0.00000 0.00004 0.00004 2.10756 A20 2.10230 0.00000 0.00000 -0.00001 -0.00001 2.10229 A21 2.00970 0.00000 0.00000 -0.00002 -0.00002 2.00968 A22 1.89361 0.00000 0.00000 -0.00002 -0.00002 1.89359 A23 1.53832 0.00000 0.00000 -0.00013 -0.00013 1.53819 A24 1.22053 0.00000 0.00000 0.00000 0.00000 1.22053 A25 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A26 1.56657 0.00000 0.00000 -0.00008 -0.00008 1.56649 A27 2.01358 0.00000 0.00000 0.00008 0.00008 2.01367 A28 1.29219 0.00000 0.00000 0.00002 0.00002 1.29221 A29 2.10101 0.00000 0.00000 -0.00001 -0.00001 2.10100 A30 2.10090 0.00000 0.00000 0.00002 0.00002 2.10091 A31 2.01704 0.00000 0.00000 0.00000 0.00000 2.01703 A32 0.77500 0.00000 0.00000 0.00004 0.00004 0.77503 A33 1.70387 0.00000 0.00000 -0.00015 -0.00015 1.70372 A34 2.35840 0.00000 0.00000 0.00012 0.00012 2.35852 A35 1.71904 0.00000 0.00000 0.00010 0.00010 1.71914 A36 1.29223 0.00000 0.00000 -0.00002 -0.00002 1.29221 A37 2.01375 0.00000 0.00000 -0.00008 -0.00008 2.01367 A38 2.10093 0.00000 0.00000 -0.00001 -0.00001 2.10091 A39 2.10099 0.00000 0.00000 0.00001 0.00001 2.10100 A40 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A41 1.34787 0.00000 0.00000 0.00006 0.00006 1.34793 A42 1.34799 0.00000 0.00000 -0.00006 -0.00006 1.34793 A43 1.13446 0.00000 0.00000 0.00004 0.00004 1.13450 D1 -0.52677 0.00000 0.00000 0.00000 0.00000 -0.52677 D2 2.84484 0.00000 0.00000 0.00002 0.00002 2.84486 D3 3.00864 0.00000 0.00000 0.00003 0.00003 3.00867 D4 0.09707 0.00000 0.00000 0.00005 0.00005 0.09712 D5 1.03092 0.00000 0.00000 -0.00003 -0.00003 1.03089 D6 -1.88065 0.00000 0.00000 -0.00001 -0.00001 -1.88066 D7 1.30194 0.00000 0.00000 0.00002 0.00002 1.30196 D8 -2.21373 0.00000 0.00000 -0.00002 -0.00002 -2.21374 D9 -0.52379 0.00000 0.00000 0.00015 0.00015 -0.52364 D10 -0.87736 0.00000 0.00000 -0.00024 -0.00024 -0.87760 D11 -3.01072 0.00000 0.00000 -0.00023 -0.00023 -3.01095 D12 -3.06627 0.00000 0.00000 -0.00027 -0.00027 -3.06654 D13 1.08356 0.00000 0.00000 -0.00026 -0.00026 1.08330 D14 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D15 -2.91404 0.00000 0.00000 0.00011 0.00011 -2.91393 D16 -1.05567 0.00000 0.00000 0.00017 0.00017 -1.05549 D17 2.91381 0.00000 0.00000 0.00011 0.00011 2.91392 D18 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D19 1.85828 0.00000 0.00000 0.00015 0.00015 1.85843 D20 1.05533 0.00000 0.00000 0.00016 0.00016 1.05549 D21 -1.85858 0.00000 0.00000 0.00014 0.00014 -1.85844 D22 -0.00021 0.00000 0.00000 0.00020 0.00020 0.00000 D23 -1.06359 0.00000 0.00000 -0.00022 -0.00022 -1.06381 D24 3.11240 0.00000 0.00000 -0.00019 -0.00019 3.11221 D25 -2.12811 0.00000 0.00000 0.00004 0.00004 -2.12807 D26 -3.13657 0.00000 0.00000 -0.00014 -0.00014 -3.13671 D27 -0.71531 0.00000 0.00000 -0.00022 -0.00022 -0.71552 D28 0.52677 0.00000 0.00000 0.00000 0.00000 0.52677 D29 -3.00870 0.00000 0.00000 0.00003 0.00003 -3.00868 D30 -2.84489 0.00000 0.00000 0.00002 0.00002 -2.84486 D31 -0.09717 0.00000 0.00000 0.00005 0.00005 -0.09713 D32 1.06404 0.00000 0.00000 -0.00022 -0.00022 1.06382 D33 -3.11202 0.00000 0.00000 -0.00019 -0.00019 -3.11220 D34 -1.73088 0.00000 0.00000 -0.00002 -0.00002 -1.73091 D35 1.78485 0.00000 0.00000 -0.00005 -0.00005 1.78480 D36 0.09456 0.00000 0.00000 0.00012 0.00012 0.09468 D37 -0.22109 0.00000 0.00000 -0.00029 -0.00029 -0.22138 D38 -2.24465 0.00000 0.00000 -0.00022 -0.00022 -2.24487 D39 2.02721 0.00000 0.00000 -0.00005 -0.00005 2.02716 D40 2.02742 0.00000 0.00000 -0.00026 -0.00026 2.02716 D41 -2.17397 0.00000 0.00000 -0.00030 -0.00030 -2.17428 D42 -0.23368 0.00000 0.00000 -0.00030 -0.00030 -0.23398 D43 -0.43516 0.00000 0.00000 0.00023 0.00023 -0.43492 D44 -1.76901 0.00000 0.00000 0.00020 0.00020 -1.76881 D45 1.76654 0.00000 0.00000 0.00021 0.00021 1.76675 D46 -2.20184 0.00000 0.00000 0.00016 0.00016 -2.20168 D47 2.74749 0.00000 0.00000 0.00013 0.00013 2.74762 D48 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D49 1.33374 0.00000 0.00000 0.00015 0.00015 1.33388 D50 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D51 -2.74776 0.00000 0.00000 0.00013 0.00013 -2.74763 D52 -0.56907 0.00000 0.00000 0.00015 0.00015 -0.56892 D53 1.48843 0.00000 0.00000 0.00008 0.00008 1.48851 D54 -2.02909 0.00000 0.00000 0.00010 0.00010 -2.02900 D55 -0.30199 0.00000 0.00000 0.00020 0.00020 -0.30179 D56 -0.76781 0.00000 0.00000 0.00018 0.00018 -0.76763 D57 0.56876 0.00000 0.00000 0.00015 0.00015 0.56891 D58 0.10294 0.00000 0.00000 0.00013 0.00013 0.10307 D59 -1.48858 0.00000 0.00000 0.00007 0.00007 -1.48851 D60 -1.95440 0.00000 0.00000 0.00005 0.00005 -1.95435 D61 2.02890 0.00000 0.00000 0.00009 0.00009 2.02899 D62 1.56308 0.00000 0.00000 0.00007 0.00007 1.56315 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-2.269334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2926 -DE/DX = 0.0 ! ! R5 R(1,13) 2.5294 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4129 -DE/DX = 0.0 ! ! R7 R(2,6) 1.087 -DE/DX = 0.0 ! ! R8 R(2,13) 2.9316 -DE/DX = 0.0 ! ! R9 R(3,11) 2.4261 -DE/DX = 0.0 ! ! R10 R(3,12) 2.9625 -DE/DX = 0.0 ! ! R11 R(5,7) 1.3766 -DE/DX = 0.0 ! ! R12 R(5,8) 1.087 -DE/DX = 0.0 ! ! R13 R(5,16) 2.9314 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0858 -DE/DX = 0.0 ! ! R16 R(7,16) 2.5294 -DE/DX = 0.0 ! ! R17 R(9,12) 2.426 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3787 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0853 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0853 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.4522 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.0743 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.145 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.494 -DE/DX = 0.0 ! ! A6 A(4,1,11) 103.7382 -DE/DX = 0.0 ! ! A7 A(4,1,13) 88.1237 -DE/DX = 0.0 ! ! A8 A(1,2,5) 122.0252 -DE/DX = 0.0 ! ! A9 A(1,2,6) 118.8912 -DE/DX = 0.0 ! ! A10 A(5,2,6) 117.8096 -DE/DX = 0.0 ! ! A11 A(5,2,13) 100.4297 -DE/DX = 0.0 ! ! A12 A(6,2,13) 99.344 -DE/DX = 0.0 ! ! A13 A(1,3,12) 83.4408 -DE/DX = 0.0 ! ! A14 A(2,5,7) 122.023 -DE/DX = 0.0 ! ! A15 A(2,5,8) 117.8097 -DE/DX = 0.0 ! ! A16 A(2,5,16) 100.4182 -DE/DX = 0.0 ! ! A17 A(7,5,8) 118.8927 -DE/DX = 0.0 ! ! A18 A(8,5,16) 99.3443 -DE/DX = 0.0 ! ! A19 A(5,7,9) 120.7521 -DE/DX = 0.0 ! ! A20 A(5,7,10) 120.453 -DE/DX = 0.0 ! ! A21 A(9,7,10) 115.1473 -DE/DX = 0.0 ! ! A22 A(9,7,16) 108.4956 -DE/DX = 0.0 ! ! A23 A(10,7,16) 88.1392 -DE/DX = 0.0 ! ! A24 A(7,9,12) 69.9311 -DE/DX = 0.0 ! ! A25 A(1,11,12) 109.0167 -DE/DX = 0.0 ! ! A26 A(1,11,14) 89.7578 -DE/DX = 0.0 ! ! A27 A(3,11,13) 115.3699 -DE/DX = 0.0 ! ! A28 A(3,11,14) 74.037 -DE/DX = 0.0 ! ! A29 A(12,11,13) 120.3787 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.3726 -DE/DX = 0.0 ! ! A31 A(13,11,14) 115.5677 -DE/DX = 0.0 ! ! A32 A(3,12,9) 44.4041 -DE/DX = 0.0 ! ! A33 A(3,12,15) 97.6243 -DE/DX = 0.0 ! ! A34 A(3,12,16) 135.1262 -DE/DX = 0.0 ! ! A35 A(9,12,11) 98.4939 -DE/DX = 0.0 ! ! A36 A(9,12,15) 74.0394 -DE/DX = 0.0 ! ! A37 A(9,12,16) 115.3794 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.3744 -DE/DX = 0.0 ! ! A39 A(11,12,16) 120.378 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.5673 -DE/DX = 0.0 ! ! A41 A(2,13,11) 77.2275 -DE/DX = 0.0 ! ! A42 A(5,16,12) 77.234 -DE/DX = 0.0 ! ! A43 A(7,16,12) 64.9998 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -30.1817 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 162.9976 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 172.3826 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 5.5619 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 59.0674 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -107.7533 -DE/DX = 0.0 ! ! D7 D(2,1,3,12) 74.5958 -DE/DX = 0.0 ! ! D8 D(4,1,3,12) -126.8373 -DE/DX = 0.0 ! ! D9 D(13,1,3,12) -30.0109 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -50.2689 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) -172.5015 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.6842 -DE/DX = 0.0 ! ! D13 D(4,1,11,14) 62.0832 -DE/DX = 0.0 ! ! D14 D(1,2,5,7) -0.0076 -DE/DX = 0.0 ! ! D15 D(1,2,5,8) -166.962 -DE/DX = 0.0 ! ! D16 D(1,2,5,16) -60.4853 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) 166.9491 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) -0.0053 -DE/DX = 0.0 ! ! D19 D(6,2,5,16) 106.4714 -DE/DX = 0.0 ! ! D20 D(13,2,5,7) 60.4658 -DE/DX = 0.0 ! ! D21 D(13,2,5,8) -106.4886 -DE/DX = 0.0 ! ! D22 D(13,2,5,16) -0.0119 -DE/DX = 0.0 ! ! D23 D(5,2,13,11) -60.9394 -DE/DX = 0.0 ! ! D24 D(6,2,13,11) 178.3275 -DE/DX = 0.0 ! ! D25 D(1,3,12,9) -121.9316 -DE/DX = 0.0 ! ! D26 D(1,3,12,15) -179.7122 -DE/DX = 0.0 ! ! D27 D(1,3,12,16) -40.984 -DE/DX = 0.0 ! ! D28 D(2,5,7,9) 30.1817 -DE/DX = 0.0 ! ! D29 D(2,5,7,10) -172.386 -DE/DX = 0.0 ! ! D30 D(8,5,7,9) -163.0 -DE/DX = 0.0 ! ! D31 D(8,5,7,10) -5.5677 -DE/DX = 0.0 ! ! D32 D(2,5,16,12) 60.9648 -DE/DX = 0.0 ! ! D33 D(8,5,16,12) -178.3054 -DE/DX = 0.0 ! ! D34 D(5,7,9,12) -99.1722 -DE/DX = 0.0 ! ! D35 D(10,7,9,12) 102.2644 -DE/DX = 0.0 ! ! D36 D(16,7,9,12) 5.418 -DE/DX = 0.0 ! ! D37 D(9,7,16,12) -12.6673 -DE/DX = 0.0 ! ! D38 D(10,7,16,12) -128.6092 -DE/DX = 0.0 ! ! D39 D(7,9,12,3) 116.1504 -DE/DX = 0.0 ! ! D40 D(7,9,12,11) 116.1628 -DE/DX = 0.0 ! ! D41 D(7,9,12,15) -124.5595 -DE/DX = 0.0 ! ! D42 D(7,9,12,16) -13.389 -DE/DX = 0.0 ! ! D43 D(1,11,12,9) -24.9326 -DE/DX = 0.0 ! ! D44 D(1,11,12,15) -101.3569 -DE/DX = 0.0 ! ! D45 D(1,11,12,16) 101.2151 -DE/DX = 0.0 ! ! D46 D(13,11,12,9) -126.1563 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 157.4194 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) -0.0086 -DE/DX = 0.0 ! ! D49 D(14,11,12,9) 76.4174 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) -0.0069 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -157.4348 -DE/DX = 0.0 ! ! D52 D(3,11,13,2) -32.6051 -DE/DX = 0.0 ! ! D53 D(12,11,13,2) 85.2809 -DE/DX = 0.0 ! ! D54 D(14,11,13,2) -116.2584 -DE/DX = 0.0 ! ! D55 D(3,12,16,5) -17.3025 -DE/DX = 0.0 ! ! D56 D(3,12,16,7) -43.9921 -DE/DX = 0.0 ! ! D57 D(9,12,16,5) 32.5877 -DE/DX = 0.0 ! ! D58 D(9,12,16,7) 5.8981 -DE/DX = 0.0 ! ! D59 D(11,12,16,5) -85.2896 -DE/DX = 0.0 ! ! D60 D(11,12,16,7) -111.9791 -DE/DX = 0.0 ! ! D61 D(15,12,16,5) 116.2477 -DE/DX = 0.0 ! ! D62 D(15,12,16,7) 89.5581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993433 0.232918 0.116091 2 6 0 -1.766837 -0.012961 -0.995811 3 1 0 -0.979649 -0.462790 0.946062 4 1 0 -0.682128 1.244803 0.357069 5 6 0 -2.059140 -1.325370 -1.429863 6 1 0 -1.983447 0.806391 -1.676544 7 6 0 -1.587624 -2.435601 -0.766524 8 1 0 -2.485669 -1.448164 -2.422157 9 1 0 -1.413029 -2.409649 0.302067 10 1 0 -1.722536 -3.427067 -1.188047 11 6 0 0.961154 -0.813792 -0.466819 12 6 0 0.675910 -2.094364 -0.890677 13 1 0 1.158492 -0.029927 -1.186990 14 1 0 1.347036 -0.639699 0.532536 15 1 0 0.834820 -2.939693 -0.228794 16 1 0 0.646577 -2.327477 -1.947479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376567 0.000000 3 H 1.083075 2.143101 0.000000 4 H 1.085769 2.142160 1.830657 0.000000 5 C 2.440075 1.412890 2.748520 3.419806 0.000000 6 H 2.126626 1.087039 3.081637 2.453817 2.147320 7 C 2.872814 2.440056 2.682269 3.953196 1.376575 8 H 3.390502 2.147321 3.818894 4.269535 1.087039 9 H 2.682127 2.748414 2.095903 3.727232 2.143058 10 H 3.953208 3.419800 3.727364 5.029533 2.142173 11 C 2.292552 2.891902 2.426139 2.759888 3.211127 12 C 3.035873 3.210966 2.962519 3.814600 2.891811 13 H 2.529405 2.931619 3.051054 2.719732 3.477113 14 H 2.532327 3.524890 2.369760 2.774823 3.990387 15 H 3.677895 3.990325 3.287496 4.489362 3.524714 16 H 3.674721 3.476669 3.807131 4.453941 2.931390 6 7 8 9 10 6 H 0.000000 7 C 3.390475 0.000000 8 H 2.427176 2.126649 0.000000 9 H 3.818794 1.083071 3.081624 0.000000 10 H 4.269528 1.085766 2.453865 1.830676 0.000000 11 C 3.571988 3.035845 4.013273 2.962210 3.814652 12 C 4.012997 2.292475 3.571916 2.426048 2.759904 13 H 3.287989 3.674944 4.100847 3.806979 4.454311 14 H 4.250097 3.677642 4.906470 3.286913 4.489109 15 H 4.906297 2.532094 4.249841 2.369722 2.774486 16 H 4.100190 2.529427 3.287777 3.051096 2.720024 11 12 13 14 15 11 C 0.000000 12 C 1.378726 0.000000 13 H 1.082605 2.140698 0.000000 14 H 1.085322 2.142894 1.834159 0.000000 15 H 2.142912 1.085321 3.080526 2.476279 0.000000 16 H 2.140691 1.082605 2.473689 3.080538 1.834155 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 -0.460217 1.436461 0.500351 2 6 0 -1.310324 0.706507 -0.299288 3 1 0 -0.128101 1.048086 1.455293 4 1 0 -0.393621 2.514805 0.392495 5 6 0 -1.310455 -0.706383 -0.299199 6 1 0 -1.843824 1.213648 -1.099189 7 6 0 -0.460352 -1.436353 0.500443 8 1 0 -1.844121 -1.213528 -1.098985 9 1 0 -0.128095 -1.047817 1.455266 10 1 0 -0.393969 -2.514728 0.392790 11 6 0 1.580676 0.689252 -0.229186 12 6 0 1.580465 -0.689474 -0.229406 13 1 0 1.443644 1.236908 -1.152944 14 1 0 2.063249 1.237812 0.573390 15 1 0 2.062956 -1.238467 0.572922 16 1 0 1.443124 -1.236781 -1.153325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3296183 3.4628266 2.2639779 ********************************************************************** 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 -- -10.12088 -10.12043 -10.11420 -10.11304 -10.11272 Alpha occ. eigenvalues -- -10.11142 -0.80519 -0.74287 -0.71544 -0.61935 Alpha occ. eigenvalues -- -0.57477 -0.51618 -0.49196 -0.46264 -0.42926 Alpha occ. eigenvalues -- -0.40649 -0.40434 -0.36201 -0.35238 -0.33802 Alpha occ. eigenvalues -- -0.33737 -0.22142 -0.22098 Alpha virt. eigenvalues -- -0.00622 0.02676 0.11586 0.12702 0.13083 Alpha virt. eigenvalues -- 0.16022 0.17154 0.17408 0.19098 0.22634 Alpha virt. eigenvalues -- 0.23419 0.26270 0.27692 0.31873 0.35578 Alpha virt. eigenvalues -- 0.40957 0.46777 0.62487 0.66692 0.70228 Alpha virt. eigenvalues -- 0.73733 0.74676 0.76818 0.76897 0.79508 Alpha virt. eigenvalues -- 0.80032 0.82432 0.82988 0.84959 0.90292 Alpha virt. eigenvalues -- 0.91343 1.00670 1.00847 1.01124 1.01914 Alpha virt. eigenvalues -- 1.07341 1.07925 1.09324 1.11434 1.13423 Alpha virt. eigenvalues -- 1.17350 1.26584 1.30910 1.36315 1.40483 Alpha virt. eigenvalues -- 1.49796 1.59266 1.63805 1.92724 1.98936 Alpha virt. eigenvalues -- 2.42308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259274 0.487747 0.380942 0.374313 -0.088663 -0.047782 2 C 0.487747 5.130574 -0.048007 -0.041563 0.437497 0.390127 3 H 0.380942 -0.048007 0.507916 -0.031488 -0.005519 0.003079 4 H 0.374313 -0.041563 -0.031488 0.518412 0.004207 -0.004624 5 C -0.088663 0.437497 -0.005519 0.004207 5.130585 -0.042812 6 H -0.047782 0.390127 0.003079 -0.004624 -0.042812 0.524295 7 C -0.025356 -0.088667 0.003065 0.000184 0.487737 0.003817 8 H 0.003818 -0.042811 0.000043 -0.000062 0.390126 -0.003921 9 H 0.003068 -0.005520 0.006833 -0.000072 -0.048012 0.000043 10 H 0.000184 0.004207 -0.000072 -0.000002 -0.041562 -0.000062 11 C 0.049901 -0.018646 -0.011951 -0.003285 -0.017298 0.000602 12 C -0.010462 -0.017306 -0.003994 0.000388 -0.018651 -0.000069 13 H -0.005844 -0.002061 0.000454 -0.000267 0.000364 0.000176 14 H -0.006609 0.000307 -0.001025 0.000150 0.000128 -0.000008 15 H 0.000764 0.000128 0.000154 -0.000007 0.000306 0.000001 16 H 0.000548 0.000364 0.000008 -0.000009 -0.002060 0.000001 7 8 9 10 11 12 1 C -0.025356 0.003818 0.003068 0.000184 0.049901 -0.010462 2 C -0.088667 -0.042811 -0.005520 0.004207 -0.018646 -0.017306 3 H 0.003065 0.000043 0.006833 -0.000072 -0.011951 -0.003994 4 H 0.000184 -0.000062 -0.000072 -0.000002 -0.003285 0.000388 5 C 0.487737 0.390126 -0.048012 -0.041562 -0.017298 -0.018651 6 H 0.003817 -0.003921 0.000043 -0.000062 0.000602 -0.000069 7 C 5.259301 -0.047781 0.380944 0.374313 -0.010465 0.049905 8 H -0.047781 0.524295 0.003080 -0.004624 -0.000069 0.000601 9 H 0.380944 0.003080 0.507918 -0.031485 -0.003997 -0.011957 10 H 0.374313 -0.004624 -0.031485 0.518408 0.000388 -0.003286 11 C -0.010465 -0.000069 -0.003997 0.000388 5.245225 0.478740 12 C 0.049905 0.000601 -0.011957 -0.003286 0.478740 5.245231 13 H 0.000548 0.000001 0.000008 -0.000009 0.384099 -0.044464 14 H 0.000764 0.000001 0.000155 -0.000007 0.378759 -0.047469 15 H -0.006615 -0.000008 -0.001027 0.000151 -0.047466 0.378760 16 H -0.005845 0.000176 0.000455 -0.000267 -0.044465 0.384095 13 14 15 16 1 C -0.005844 -0.006609 0.000764 0.000548 2 C -0.002061 0.000307 0.000128 0.000364 3 H 0.000454 -0.001025 0.000154 0.000008 4 H -0.000267 0.000150 -0.000007 -0.000009 5 C 0.000364 0.000128 0.000306 -0.002060 6 H 0.000176 -0.000008 0.000001 0.000001 7 C 0.000548 0.000764 -0.006615 -0.005845 8 H 0.000001 0.000001 -0.000008 0.000176 9 H 0.000008 0.000155 -0.001027 0.000455 10 H -0.000009 -0.000007 0.000151 -0.000267 11 C 0.384099 0.378759 -0.047466 -0.044465 12 C -0.044464 -0.047469 0.378760 0.384095 13 H 0.504721 -0.031875 0.003111 -0.004788 14 H -0.031875 0.522369 -0.004776 0.003111 15 H 0.003111 -0.004776 0.522358 -0.031875 16 H -0.004788 0.003111 -0.031875 0.504724 Mulliken atomic charges: 1 1 C -0.375843 2 C -0.186370 3 H 0.199561 4 H 0.183725 5 C -0.186373 6 H 0.177138 7 C -0.375850 8 H 0.177136 9 H 0.199568 10 H 0.183724 11 C -0.380071 12 C -0.380063 13 H 0.195826 14 H 0.186027 15 H 0.186041 16 H 0.195825 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007443 2 C -0.009232 5 C -0.009237 7 C 0.007442 11 C 0.001781 12 C 0.001803 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.034572 2 C -0.084084 3 H 0.013480 4 H 0.019953 5 C -0.084060 6 H 0.024325 7 C 0.034561 8 H 0.024329 9 H 0.013469 10 H 0.019959 11 C -0.045882 12 C -0.045870 13 H 0.013490 14 H 0.024131 15 H 0.024153 16 H 0.013473 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068005 2 C -0.059758 3 H 0.000000 4 H 0.000000 5 C -0.059731 6 H 0.000000 7 C 0.067989 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.008261 12 C -0.008244 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): = 614.0912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4395 Y= -0.0001 Z= 0.0074 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3889 YY= -35.3977 ZZ= -36.8616 XY= 0.0007 XZ= 2.9795 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5062 YY= 2.4851 ZZ= 1.0211 XY= 0.0007 XZ= 2.9795 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0542 YYY= -0.0009 ZZZ= 0.1797 XYY= 1.3930 XXY= -0.0007 XXZ= -2.2409 XZZ= 1.0917 YZZ= 0.0007 YYZ= -1.0723 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.0959 YYYY= -306.4815 ZZZZ= -100.9921 XXXY= 0.0044 XXXZ= 19.4833 YYYX= 0.0031 YYYZ= -0.0047 ZZZX= 4.0793 ZZZY= 0.0012 XXYY= -121.4489 XXZZ= -82.1309 YYZZ= -70.7058 XXYZ= -0.0011 YYXZ= 5.0639 ZZXY= 0.0004 N-N= 2.242322802066D+02 E-N=-9.877284192303D+02 KE= 2.311065345666D+02 Exact polarizability: 68.272 0.002 76.801 8.475 -0.001 46.835 Approx polarizability: 113.408 0.005 132.130 17.298 0.000 67.344 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -480.7240 -12.0680 -4.9006 -0.0010 -0.0009 -0.0008 Low frequencies --- 21.6554 136.3774 220.7442 ****** 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 -- -480.7232 136.3445 220.7392 Red. masses -- 8.4907 2.0730 4.1503 Frc consts -- 1.1561 0.0227 0.1191 IR Inten -- 8.4119 0.5742 1.1667 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 -0.11 0.07 -0.05 0.06 0.23 -0.14 -0.09 2 6 0.01 -0.07 -0.02 0.02 0.02 0.04 0.11 -0.05 -0.06 3 1 -0.16 0.01 0.14 0.09 -0.12 0.02 0.02 -0.10 0.00 4 1 0.27 -0.11 -0.07 0.07 -0.04 0.14 0.35 -0.15 -0.13 5 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 -0.11 -0.05 0.06 6 1 -0.07 0.01 0.08 0.02 0.09 0.09 0.23 -0.03 -0.13 7 6 0.36 0.12 -0.11 -0.07 -0.05 -0.06 -0.23 -0.14 0.09 8 1 -0.07 -0.01 0.08 -0.02 0.09 -0.09 -0.23 -0.03 0.13 9 1 -0.16 -0.01 0.14 -0.09 -0.12 -0.02 -0.02 -0.10 0.00 10 1 0.27 0.11 -0.07 -0.07 -0.04 -0.14 -0.35 -0.15 0.13 11 6 -0.39 0.10 0.13 -0.08 0.03 -0.17 -0.05 0.18 0.09 12 6 -0.39 -0.10 0.13 0.08 0.03 0.17 0.05 0.18 -0.09 13 1 0.10 -0.03 -0.03 -0.20 -0.22 -0.30 0.07 0.27 0.12 14 1 0.06 -0.04 -0.04 -0.06 0.28 -0.35 -0.02 0.08 0.14 15 1 0.06 0.04 -0.04 0.06 0.28 0.35 0.02 0.08 -0.14 16 1 0.10 0.03 -0.03 0.20 -0.22 0.30 -0.07 0.27 -0.12 4 5 6 A A A Frequencies -- 282.1728 381.9973 404.7248 Red. masses -- 2.8083 2.5521 2.6227 Frc consts -- 0.1317 0.2194 0.2531 IR Inten -- 0.4731 0.1553 2.3848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.16 -0.01 0.22 -0.04 -0.04 0.03 0.03 2 6 0.17 0.00 -0.09 0.09 0.00 0.06 0.04 0.05 -0.06 3 1 -0.15 -0.12 0.16 0.01 0.47 0.06 -0.30 0.08 0.14 4 1 -0.04 -0.03 0.26 -0.05 0.20 -0.34 0.13 0.01 -0.07 5 6 0.17 0.00 -0.09 0.09 0.00 0.06 -0.04 0.05 0.06 6 1 0.39 0.02 -0.22 0.14 -0.12 -0.06 0.20 0.02 -0.19 7 6 -0.05 0.03 0.16 -0.01 -0.22 -0.04 0.04 0.03 -0.03 8 1 0.39 -0.02 -0.22 0.14 0.12 -0.06 -0.20 0.02 0.19 9 1 -0.15 0.12 0.16 0.01 -0.47 0.06 0.30 0.08 -0.14 10 1 -0.04 0.03 0.26 -0.05 -0.20 -0.34 -0.13 0.01 0.07 11 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 -0.23 -0.08 0.07 12 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 0.23 -0.08 -0.07 13 1 -0.25 0.00 -0.05 -0.08 -0.01 0.01 -0.32 -0.07 0.09 14 1 -0.01 0.00 -0.14 -0.05 -0.01 0.00 -0.30 -0.02 0.07 15 1 -0.01 0.00 -0.14 -0.05 0.01 0.00 0.30 -0.02 -0.07 16 1 -0.26 0.00 -0.05 -0.08 0.01 0.01 0.33 -0.07 -0.09 7 8 9 A A A Frequencies -- 494.3025 614.0004 623.1991 Red. masses -- 2.6004 1.9933 1.0807 Frc consts -- 0.3744 0.4427 0.2473 IR Inten -- 0.1124 0.0685 1.9087 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.01 0.13 0.09 -0.11 0.12 0.01 0.00 0.01 3 1 0.30 0.07 -0.15 0.08 0.47 0.21 0.01 -0.02 0.01 4 1 -0.04 0.03 -0.08 -0.11 0.04 -0.34 -0.01 0.00 0.04 5 6 0.14 0.01 -0.13 -0.09 -0.11 -0.12 0.02 0.00 0.01 6 1 -0.40 0.04 0.32 0.19 -0.02 0.10 0.04 -0.01 -0.01 7 6 -0.09 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 8 1 0.40 0.04 -0.32 -0.19 -0.02 -0.10 0.04 0.00 -0.01 9 1 -0.30 0.07 0.15 -0.08 0.47 -0.21 0.01 0.02 0.01 10 1 0.04 0.03 0.08 0.11 0.04 0.34 -0.01 0.00 0.04 11 6 -0.12 -0.03 0.06 0.00 0.00 0.00 -0.02 0.00 -0.05 12 6 0.12 -0.03 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.05 13 1 -0.08 0.00 0.08 -0.02 0.00 0.00 0.47 0.06 -0.09 14 1 -0.13 -0.06 0.08 0.02 0.00 -0.02 -0.45 -0.06 0.24 15 1 0.13 -0.06 -0.08 -0.02 0.00 0.02 -0.45 0.06 0.24 16 1 0.08 0.00 -0.08 0.02 0.00 0.00 0.47 -0.06 -0.09 10 11 12 A A A Frequencies -- 693.6819 794.7087 838.3588 Red. masses -- 1.2009 1.5232 1.1156 Frc consts -- 0.3405 0.5668 0.4620 IR Inten -- 35.4396 0.5593 1.3314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.02 0.04 -0.01 0.00 -0.01 -0.02 2 6 -0.07 0.00 0.04 0.13 -0.03 -0.06 0.02 0.03 0.01 3 1 -0.19 0.10 0.14 0.28 -0.10 -0.17 0.31 -0.15 -0.19 4 1 0.35 -0.09 -0.28 -0.46 0.10 0.31 0.29 -0.04 -0.06 5 6 -0.07 0.00 0.04 -0.13 -0.03 0.06 0.02 -0.03 0.01 6 1 0.37 -0.04 -0.28 -0.11 0.01 0.13 0.01 0.03 0.01 7 6 0.00 0.04 0.01 -0.02 0.04 0.01 0.00 0.01 -0.02 8 1 0.37 0.04 -0.28 0.11 0.01 -0.13 0.01 -0.03 0.01 9 1 -0.19 -0.10 0.14 -0.28 -0.10 0.17 0.31 0.15 -0.19 10 1 0.35 0.09 -0.28 0.46 0.10 -0.31 0.29 0.04 -0.06 11 6 0.02 0.00 -0.01 -0.03 -0.01 0.01 -0.02 -0.04 0.02 12 6 0.02 0.00 -0.01 0.03 -0.01 -0.01 -0.02 0.04 0.02 13 1 0.00 0.00 -0.01 -0.02 0.01 0.03 -0.33 -0.04 0.08 14 1 0.00 0.01 -0.01 -0.09 -0.01 0.04 -0.34 0.11 0.10 15 1 0.00 -0.01 -0.01 0.09 -0.01 -0.04 -0.34 -0.10 0.10 16 1 0.00 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.04 0.08 13 14 15 A A A Frequencies -- 887.2049 943.8751 963.0389 Red. masses -- 1.0315 1.1709 1.5584 Frc consts -- 0.4784 0.6146 0.8516 IR Inten -- 0.8915 6.6043 21.3521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.02 0.03 0.11 -0.02 2 6 0.00 -0.01 0.00 0.03 0.00 -0.01 -0.06 0.09 0.01 3 1 -0.06 0.02 0.04 0.30 -0.06 -0.14 -0.01 -0.28 -0.15 4 1 -0.07 0.01 0.02 0.28 -0.04 -0.17 0.15 0.15 0.45 5 6 0.00 0.01 0.00 -0.03 0.00 0.01 -0.06 -0.09 0.01 6 1 0.00 -0.01 0.00 -0.05 0.03 0.06 0.19 -0.03 -0.24 7 6 0.00 0.00 0.00 0.04 0.00 -0.02 0.03 -0.11 -0.02 8 1 0.00 0.01 0.00 0.05 0.03 -0.06 0.19 0.03 -0.24 9 1 -0.06 -0.02 0.04 -0.30 -0.06 0.14 -0.01 0.28 -0.15 10 1 -0.07 -0.01 0.02 -0.28 -0.04 0.17 0.15 -0.15 0.45 11 6 0.01 0.01 0.03 0.06 -0.01 -0.02 -0.02 0.01 0.01 12 6 0.01 -0.01 0.03 -0.06 -0.01 0.02 -0.02 -0.01 0.01 13 1 0.06 -0.43 -0.25 -0.35 0.10 0.11 0.11 -0.04 -0.04 14 1 -0.14 0.43 -0.18 -0.30 0.09 0.13 0.13 -0.02 -0.05 15 1 -0.14 -0.43 -0.18 0.30 0.09 -0.13 0.13 0.02 -0.05 16 1 0.06 0.43 -0.25 0.35 0.10 -0.11 0.11 0.04 -0.04 16 17 18 A A A Frequencies -- 983.3126 1007.5158 1016.5298 Red. masses -- 1.2749 1.3312 1.1296 Frc consts -- 0.7263 0.7961 0.6877 IR Inten -- 1.5273 2.0716 0.7876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.06 0.05 0.00 -0.04 -0.04 0.01 0.02 2 6 0.01 0.05 -0.06 -0.05 0.01 0.06 0.00 0.00 0.01 3 1 -0.21 0.00 0.11 -0.12 0.00 0.03 0.21 -0.05 -0.09 4 1 0.48 0.00 -0.08 -0.28 0.05 0.18 0.13 -0.01 -0.04 5 6 0.01 -0.05 -0.06 0.05 0.01 -0.06 0.00 0.00 -0.01 6 1 -0.35 0.10 0.21 0.32 -0.04 -0.23 0.12 0.00 -0.07 7 6 -0.02 -0.05 0.06 -0.05 0.00 0.04 0.04 0.01 -0.02 8 1 -0.35 -0.10 0.21 -0.32 -0.04 0.23 -0.12 0.00 0.07 9 1 -0.21 0.00 0.11 0.12 0.00 -0.03 -0.21 -0.05 0.09 10 1 0.48 0.00 -0.08 0.28 0.05 -0.18 -0.13 -0.01 0.04 11 6 0.00 0.00 -0.01 0.05 -0.02 -0.03 -0.05 0.00 -0.03 12 6 0.00 0.00 -0.01 -0.05 -0.02 0.03 0.05 0.00 0.03 13 1 0.10 -0.03 -0.05 -0.12 0.07 0.05 0.54 0.01 -0.12 14 1 0.05 0.00 -0.03 -0.38 0.06 0.17 -0.28 -0.06 0.15 15 1 0.05 0.00 -0.03 0.38 0.06 -0.17 0.28 -0.06 -0.15 16 1 0.10 0.03 -0.05 0.11 0.07 -0.05 -0.54 0.01 0.12 19 20 21 A A A Frequencies -- 1027.3162 1032.6650 1126.0493 Red. masses -- 1.1949 1.1197 1.5626 Frc consts -- 0.7430 0.7035 1.1674 IR Inten -- 64.7805 6.3056 0.9568 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 0.02 -0.02 0.00 0.06 0.01 0.06 2 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.07 0.09 -0.07 3 1 -0.44 0.02 0.16 -0.35 0.10 0.19 0.23 0.28 0.11 4 1 -0.10 0.05 0.17 -0.01 -0.02 -0.05 -0.19 0.03 -0.07 5 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.07 -0.09 -0.07 6 1 -0.08 -0.02 0.02 -0.35 0.07 0.27 0.15 0.51 0.04 7 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 0.06 -0.01 0.06 8 1 -0.08 0.02 0.02 0.35 0.07 -0.27 0.15 -0.51 0.04 9 1 -0.44 -0.02 0.16 0.35 0.10 -0.19 0.23 -0.28 0.11 10 1 -0.10 -0.05 0.17 0.01 -0.02 0.05 -0.19 -0.03 -0.07 11 6 0.05 0.00 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.00 12 6 0.05 0.00 -0.02 -0.03 -0.01 0.04 0.01 0.00 0.00 13 1 -0.32 0.11 0.10 0.13 0.03 -0.03 -0.04 0.02 0.01 14 1 -0.28 0.07 0.12 -0.30 0.03 0.13 -0.06 0.02 0.02 15 1 -0.28 -0.07 0.12 0.30 0.03 -0.13 -0.06 -0.02 0.02 16 1 -0.32 -0.11 0.10 -0.13 0.03 0.03 -0.04 -0.02 0.01 22 23 24 A A A Frequencies -- 1143.8926 1287.5321 1288.3859 Red. masses -- 1.5418 1.4295 1.9699 Frc consts -- 1.1886 1.3962 1.9266 IR Inten -- 1.5317 0.0306 0.2145 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.03 0.05 2 6 0.01 -0.08 0.04 0.02 0.00 0.02 -0.04 -0.05 -0.04 3 1 -0.20 -0.22 -0.04 -0.04 -0.08 -0.05 0.25 0.06 -0.02 4 1 0.38 0.13 0.32 0.01 0.00 -0.01 0.09 0.02 0.02 5 6 -0.01 -0.08 -0.04 -0.02 0.00 -0.02 -0.04 0.05 -0.04 6 1 -0.12 -0.32 -0.02 0.06 0.10 0.06 -0.07 -0.23 -0.14 7 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.03 0.05 8 1 0.12 -0.32 0.02 -0.06 0.10 -0.06 -0.07 0.24 -0.14 9 1 0.20 -0.22 0.04 0.04 -0.08 0.05 0.25 -0.06 -0.02 10 1 -0.38 0.13 -0.32 -0.01 0.00 0.01 0.09 -0.02 0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.18 -0.01 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.18 -0.01 13 1 -0.01 0.00 0.00 0.09 -0.44 -0.15 -0.03 0.38 0.10 14 1 -0.01 0.00 0.00 -0.14 0.45 -0.08 -0.10 0.37 -0.04 15 1 0.01 0.00 0.00 0.15 0.45 0.08 -0.09 -0.37 -0.04 16 1 0.01 0.00 0.00 -0.09 -0.44 0.15 -0.03 -0.38 0.10 25 26 27 A A A Frequencies -- 1311.7331 1356.9144 1491.2462 Red. masses -- 1.5463 1.5167 1.2168 Frc consts -- 1.5676 1.6453 1.5943 IR Inten -- 0.1010 0.9820 2.7098 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 -0.06 -0.01 -0.07 0.01 0.00 0.02 2 6 -0.06 0.01 -0.08 0.05 0.02 0.06 0.05 0.06 0.05 3 1 0.25 0.28 0.15 -0.19 -0.21 -0.11 -0.10 -0.35 -0.10 4 1 -0.05 0.01 0.04 0.01 -0.02 -0.07 -0.21 -0.04 -0.39 5 6 0.06 0.01 0.08 0.05 -0.02 0.06 -0.05 0.06 -0.05 6 1 -0.22 -0.41 -0.24 0.21 0.44 0.23 -0.12 -0.35 -0.09 7 6 -0.07 0.00 -0.09 -0.06 0.01 -0.07 -0.01 0.00 -0.02 8 1 0.22 -0.41 0.24 0.21 -0.44 0.23 0.12 -0.35 0.09 9 1 -0.25 0.28 -0.15 -0.19 0.21 -0.11 0.10 -0.35 0.10 10 1 0.05 0.01 -0.04 0.01 0.02 -0.07 0.21 -0.04 0.39 11 6 0.02 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 13 1 0.02 -0.11 -0.03 0.06 0.19 0.04 0.01 0.00 0.00 14 1 -0.09 0.13 0.00 0.04 0.18 -0.07 0.01 0.00 0.00 15 1 0.09 0.13 0.00 0.04 -0.18 -0.07 -0.01 0.00 0.00 16 1 -0.02 -0.11 0.03 0.06 -0.19 0.04 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1516.8683 1528.9877 1579.9102 Red. masses -- 1.9269 1.1085 1.3070 Frc consts -- 2.6122 1.5268 1.9221 IR Inten -- 7.9593 3.1330 3.6323 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.00 0.00 0.00 -0.03 -0.05 -0.05 2 6 0.04 0.19 0.02 0.00 0.00 0.00 0.02 0.03 0.01 3 1 -0.07 -0.18 -0.02 0.01 0.00 0.00 0.05 0.36 0.10 4 1 -0.26 -0.07 -0.35 0.00 0.00 0.00 0.14 -0.01 0.32 5 6 0.04 -0.19 0.02 0.00 0.00 0.00 0.02 -0.03 0.01 6 1 -0.19 -0.31 -0.16 0.00 -0.01 0.00 -0.02 -0.02 0.01 7 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.03 0.05 -0.05 8 1 -0.19 0.31 -0.16 0.00 -0.01 0.00 -0.02 0.02 0.01 9 1 -0.07 0.18 -0.02 -0.01 0.00 0.00 0.05 -0.36 0.10 10 1 -0.26 0.07 -0.35 0.00 0.00 0.00 0.14 0.01 0.32 11 6 -0.02 -0.01 0.01 0.01 0.07 0.00 -0.02 -0.08 0.01 12 6 -0.02 0.01 0.01 -0.01 0.07 0.00 -0.02 0.08 0.01 13 1 0.10 0.14 0.07 -0.17 -0.41 -0.24 0.15 0.24 0.17 14 1 0.03 0.14 -0.12 0.00 -0.39 0.30 0.01 0.24 -0.23 15 1 0.03 -0.14 -0.12 0.00 -0.39 -0.30 0.01 -0.24 -0.23 16 1 0.10 -0.14 0.07 0.17 -0.41 0.24 0.15 -0.24 0.17 31 32 33 A A A Frequencies -- 1609.6338 1622.4809 3154.4490 Red. masses -- 1.8849 2.1847 1.0800 Frc consts -- 2.8774 3.3885 6.3317 IR Inten -- 2.4608 0.7961 3.0884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.06 -0.09 -0.09 -0.09 0.00 -0.02 0.00 2 6 0.04 0.10 0.03 0.10 0.10 0.10 -0.03 0.03 -0.04 3 1 0.07 0.35 0.07 0.06 0.39 0.05 0.02 -0.03 0.06 4 1 0.10 -0.05 0.24 0.15 -0.07 0.33 0.01 0.22 -0.03 5 6 0.04 -0.10 0.03 -0.10 0.10 -0.10 0.03 0.03 0.04 6 1 -0.05 -0.09 -0.02 -0.09 -0.38 -0.06 0.33 -0.31 0.48 7 6 -0.05 0.07 -0.06 0.09 -0.09 0.09 0.00 -0.02 0.00 8 1 -0.05 0.09 -0.02 0.09 -0.38 0.06 -0.33 -0.31 -0.48 9 1 0.07 -0.35 0.07 -0.06 0.38 -0.05 -0.02 -0.03 -0.06 10 1 0.10 0.05 0.24 -0.15 -0.07 -0.33 -0.01 0.22 0.03 11 6 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 -0.25 -0.21 0.01 0.00 0.00 0.01 -0.02 0.04 14 1 0.03 -0.25 0.24 0.01 0.00 -0.01 -0.03 -0.03 -0.05 15 1 0.03 0.25 0.24 -0.01 0.00 0.01 0.03 -0.03 0.05 16 1 -0.13 0.25 -0.21 -0.01 0.00 0.00 -0.01 -0.02 -0.04 34 35 36 A A A Frequencies -- 3161.0697 3163.4017 3170.0141 Red. masses -- 1.0545 1.0616 1.0614 Frc consts -- 6.2082 6.2595 6.2840 IR Inten -- 1.3911 13.6180 17.9703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 2 6 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 3 1 0.05 -0.06 0.13 0.11 -0.14 0.30 0.13 -0.15 0.34 4 1 0.01 0.15 -0.02 0.03 0.50 -0.06 0.03 0.50 -0.06 5 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 6 1 -0.07 0.06 -0.10 0.16 -0.15 0.24 -0.09 0.08 -0.13 7 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 8 1 0.07 0.06 0.10 0.16 0.15 0.24 0.09 0.08 0.13 9 1 -0.05 -0.06 -0.13 0.11 0.14 0.30 -0.13 -0.15 -0.34 10 1 -0.01 0.14 0.02 0.03 -0.50 -0.06 -0.03 0.50 0.06 11 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 1 0.06 -0.17 0.31 0.01 -0.03 0.06 -0.02 0.07 -0.13 14 1 -0.24 -0.28 -0.42 -0.04 -0.05 -0.08 0.09 0.10 0.15 15 1 0.24 -0.27 0.42 -0.04 0.05 -0.08 -0.09 0.10 -0.15 16 1 -0.06 -0.17 -0.31 0.01 0.03 0.06 0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.3156 3179.4166 3237.6380 Red. masses -- 1.0653 1.0856 1.1107 Frc consts -- 6.3242 6.4657 6.8600 IR Inten -- 7.8482 7.8050 0.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 0.01 2 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.09 0.11 -0.25 -0.05 0.06 -0.15 4 1 0.00 0.06 -0.01 -0.01 -0.22 0.03 0.01 0.14 -0.01 5 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 6 1 0.08 -0.08 0.12 0.29 -0.28 0.43 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 8 1 0.08 0.08 0.12 0.29 0.28 0.43 0.01 0.01 0.02 9 1 0.00 0.00 0.00 -0.09 -0.11 -0.25 0.05 0.06 0.15 10 1 0.00 -0.06 -0.01 -0.01 0.22 0.03 -0.01 0.14 0.01 11 6 -0.02 -0.05 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.06 12 6 -0.02 0.05 -0.01 0.00 -0.01 0.00 0.02 0.01 0.06 13 1 -0.06 0.19 -0.35 0.01 -0.04 0.07 0.08 -0.29 0.48 14 1 0.24 0.27 0.42 -0.04 -0.05 -0.07 0.16 0.19 0.26 15 1 0.24 -0.27 0.42 -0.04 0.05 -0.07 -0.16 0.19 -0.26 16 1 -0.06 -0.19 -0.35 0.01 0.04 0.07 -0.08 -0.29 -0.48 40 41 42 A A A Frequencies -- 3246.9738 3248.5135 3267.3962 Red. masses -- 1.1131 1.1125 1.1155 Frc consts -- 6.9144 6.9171 7.0169 IR Inten -- 6.0091 13.8325 18.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.18 -0.19 0.48 0.17 -0.19 0.47 -0.03 0.03 -0.08 4 1 -0.03 -0.43 0.04 -0.03 -0.38 0.03 0.00 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.05 -0.05 0.08 0.04 -0.03 0.06 -0.01 0.00 -0.01 7 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.05 0.05 0.08 -0.04 -0.04 -0.06 -0.01 0.00 -0.01 9 1 0.17 0.19 0.47 -0.18 -0.20 -0.48 -0.03 -0.03 -0.08 10 1 -0.03 0.42 0.04 0.03 -0.39 -0.03 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 12 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 13 1 -0.01 0.05 -0.08 0.02 -0.09 0.15 -0.08 0.29 -0.48 14 1 -0.02 -0.02 -0.03 0.06 0.07 0.10 -0.18 -0.21 -0.30 15 1 -0.02 0.02 -0.03 -0.06 0.07 -0.10 -0.18 0.21 -0.30 16 1 -0.01 -0.05 -0.08 -0.02 -0.09 -0.15 -0.08 -0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 416.83610 521.17574 797.15497 X 0.99975 0.00003 0.02252 Y -0.00003 1.00000 0.00000 Z -0.02252 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20779 0.16619 0.10865 Rotational constants (GHZ): 4.32962 3.46283 2.26398 1 imaginary frequencies ignored. Zero-point vibrational energy 372113.4 (Joules/Mol) 88.93725 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.17 317.59 405.98 549.61 582.31 (Kelvin) 711.19 883.41 896.64 998.05 1143.41 1206.21 1276.49 1358.02 1385.60 1414.77 1449.59 1462.56 1478.08 1485.77 1620.13 1645.80 1852.47 1853.70 1887.29 1952.29 2145.57 2182.43 2199.87 2273.14 2315.90 2334.39 4538.54 4548.07 4551.42 4560.94 4567.13 4574.47 4658.23 4671.67 4673.88 4701.05 Zero-point correction= 0.141731 (Hartree/Particle) Thermal correction to Energy= 0.148056 Thermal correction to Enthalpy= 0.149000 Thermal correction to Gibbs Free Energy= 0.112232 Sum of electronic and zero-point Energies= -233.132997 Sum of electronic and thermal Energies= -233.126671 Sum of electronic and thermal Enthalpies= -233.125727 Sum of electronic and thermal Free Energies= -233.162496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.907 24.345 77.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.651 Vibrational 91.129 18.384 11.605 Vibration 1 0.614 1.917 2.855 Vibration 2 0.647 1.810 1.953 Vibration 3 0.681 1.707 1.520 Vibration 4 0.751 1.509 1.031 Vibration 5 0.770 1.460 0.945 Vibration 6 0.850 1.263 0.673 Vibration 7 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.238192D-51 -51.623073 -118.866519 Total V=0 0.370088D+14 13.568305 31.242177 Vib (Bot) 0.547062D-64 -64.261963 -147.968638 Vib (Bot) 1 0.149279D+01 0.173999 0.400647 Vib (Bot) 2 0.895819D+00 -0.047780 -0.110017 Vib (Bot) 3 0.680579D+00 -0.167122 -0.384812 Vib (Bot) 4 0.472654D+00 -0.325456 -0.749391 Vib (Bot) 5 0.438861D+00 -0.357673 -0.823573 Vib (Bot) 6 0.334173D+00 -0.476029 -1.096098 Vib (Bot) 7 0.239684D+00 -0.620362 -1.428436 Vib (V=0) 0.849993D+01 0.929415 2.140058 Vib (V=0) 1 0.207430D+01 0.316872 0.729624 Vib (V=0) 2 0.152591D+01 0.183529 0.422591 Vib (V=0) 3 0.134450D+01 0.128562 0.296025 Vib (V=0) 4 0.118804D+01 0.074832 0.172307 Vib (V=0) 5 0.116528D+01 0.066431 0.152962 Vib (V=0) 6 0.110139D+01 0.041942 0.096574 Vib (V=0) 7 0.105448D+01 0.023038 0.053048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.148968D+06 5.173093 11.911486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007767 0.000002824 0.000002587 2 6 -0.000005379 0.000000038 0.000002362 3 1 0.000000755 -0.000002822 -0.000002187 4 1 -0.000001235 -0.000000340 0.000000557 5 6 0.000002721 0.000000271 0.000001295 6 1 -0.000003282 -0.000000537 0.000002271 7 6 -0.000003192 0.000005856 0.000001797 8 1 -0.000001023 -0.000000862 0.000001890 9 1 0.000001322 -0.000004248 0.000001764 10 1 0.000001419 -0.000000978 0.000000530 11 6 -0.000001355 -0.000001954 -0.000002508 12 6 0.000000263 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 13:43:47 2013.