Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2014 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) rb3lyp/6-31g(d) geom=connectivi ty ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Berny Chair Redundant 631 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97587 1.20693 -0.25675 H -1.29822 2.12697 0.19874 H -0.82098 1.27899 -1.31735 C -1.41317 0.00123 0.27752 H -1.80494 0.00182 1.27951 C -0.97914 -1.20529 -0.257 H -0.82596 -1.27674 -1.31788 H -1.30367 -2.12472 0.19805 C 0.97797 1.20522 0.25673 H 1.30259 2.12449 -0.1986 H 0.82398 1.27716 1.31749 C 1.41319 -0.00125 -0.27751 H 1.80471 -0.0014 -1.27959 C 0.97694 -1.20702 0.25702 H 0.82335 -1.27842 1.31783 H 1.29962 -2.127 -0.19825 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0225 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8131 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0077 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5368 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8968 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4049 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8837 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.182 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4909 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.2039 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.836 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0247 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8369 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8176 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4892 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5732 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5739 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4471 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8859 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8201 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.9895 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8635 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1816 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4888 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1992 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8401 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4739 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5586 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8513 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.021 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8208 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0803 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.7507 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.5274 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.8022 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 91.2103 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -68.4601 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -59.2222 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 56.5346 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 177.882 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 56.5083 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 172.2651 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -66.3876 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 177.8769 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -66.3663 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 54.981 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8788 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7447 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) 68.4336 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4552 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0786 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) -91.2325 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) -54.9762 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 66.3547 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -177.8841 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 66.3427 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.3264 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5653 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -177.8923 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5614 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.1998 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 91.1923 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -68.4545 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -18.1374 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -177.7842 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -164.5054 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 35.8478 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) 68.4285 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -35.8729 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 177.7224 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) -91.2148 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 164.4838 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 18.079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975872 1.206930 -0.256750 2 1 0 -1.298222 2.126969 0.198737 3 1 0 -0.820984 1.278990 -1.317353 4 6 0 -1.413165 0.001228 0.277521 5 1 0 -1.804943 0.001817 1.279505 6 6 0 -0.979142 -1.205291 -0.257003 7 1 0 -0.825959 -1.276740 -1.317880 8 1 0 -1.303671 -2.124717 0.198049 9 6 0 0.977967 1.205216 0.256731 10 1 0 1.302590 2.124487 -0.198595 11 1 0 0.823981 1.277162 1.317487 12 6 0 1.413189 -0.001250 -0.277505 13 1 0 1.804709 -0.001403 -1.279586 14 6 0 0.976943 -1.207023 0.257017 15 1 0 0.823354 -1.278421 1.317828 16 1 0 1.299623 -2.126999 -0.198254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076034 0.000000 3 H 1.074273 1.801486 0.000000 4 C 1.389384 2.130304 2.127669 0.000000 5 H 2.121258 2.437436 3.056635 1.075854 0.000000 6 C 2.412223 3.378382 2.705736 1.389165 2.121300 7 H 2.705012 3.756114 2.555735 2.126809 3.056064 8 H 3.378486 4.251690 3.756947 2.130246 2.437820 9 C 2.020186 2.456426 2.391528 2.677225 3.199816 10 H 2.456966 2.630989 2.544809 3.479977 4.043176 11 H 2.392201 2.545097 3.106170 2.777474 2.922189 12 C 2.677264 3.479637 2.777018 2.880336 3.575005 13 H 3.199671 4.042720 2.921489 3.574815 4.424765 14 C 3.147159 4.036741 3.448397 2.678228 3.200885 15 H 3.448692 4.165349 4.023478 2.778805 2.923769 16 H 4.036878 5.000264 4.165347 3.480651 4.044003 6 7 8 9 10 6 C 0.000000 7 H 1.074258 0.000000 8 H 1.075981 1.801476 0.000000 9 C 3.147180 3.448718 4.037050 0.000000 10 H 4.036971 4.165557 5.000566 1.075993 0.000000 11 H 3.448600 4.023665 4.165672 1.074286 1.801536 12 C 2.678317 2.779036 3.480890 1.389383 2.130074 13 H 3.200758 2.923759 4.043995 2.121250 2.437227 14 C 2.022496 2.394915 2.459032 2.412239 3.378252 15 H 2.394668 3.109211 2.548403 2.705233 3.756193 16 H 2.458814 2.548451 2.633287 3.378481 4.251487 11 12 13 14 15 11 H 0.000000 12 C 2.127323 0.000000 13 H 3.056361 1.075850 0.000000 14 C 2.705396 1.389213 2.121289 0.000000 15 H 2.555583 2.127007 3.056206 1.074247 0.000000 16 H 3.756597 2.130255 2.437734 1.075988 1.801505 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 0.975871 -1.206931 -0.256750 2 1 0 1.298220 -2.126970 0.198737 3 1 0 0.820983 -1.278991 -1.317353 4 6 0 1.413165 -0.001229 0.277521 5 1 0 1.804943 -0.001818 1.279505 6 6 0 0.979143 1.205290 -0.257003 7 1 0 0.825960 1.276739 -1.317880 8 1 0 1.303673 2.124716 0.198049 9 6 0 -0.977968 -1.205215 0.256731 10 1 0 -1.302592 -2.124486 -0.198595 11 1 0 -0.823982 -1.277161 1.317487 12 6 0 -1.413189 0.001251 -0.277505 13 1 0 -1.804709 0.001405 -1.279586 14 6 0 -0.976942 1.207024 0.257017 15 1 0 -0.823353 1.278422 1.317828 16 1 0 -1.299621 2.127000 -0.198254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909649 4.0304756 2.4705579 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7266127438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554486543 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.89D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-07 8.08D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-10 1.66D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 249 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18068 -10.18065 -10.18063 -10.18062 -10.16432 Alpha occ. eigenvalues -- -10.16431 -0.80939 -0.75417 -0.69857 -0.63362 Alpha occ. eigenvalues -- -0.55678 -0.54558 -0.47458 -0.45428 -0.43555 Alpha occ. eigenvalues -- -0.40535 -0.37426 -0.36275 -0.35922 -0.35147 Alpha occ. eigenvalues -- -0.33792 -0.25135 -0.19874 Alpha virt. eigenvalues -- 0.00317 0.05020 0.11106 0.11486 0.13354 Alpha virt. eigenvalues -- 0.14402 0.15284 0.15847 0.19326 0.19534 Alpha virt. eigenvalues -- 0.20367 0.20555 0.22946 0.31504 0.32009 Alpha virt. eigenvalues -- 0.36208 0.36525 0.50409 0.50710 0.51347 Alpha virt. eigenvalues -- 0.52546 0.57455 0.57522 0.60771 0.63205 Alpha virt. eigenvalues -- 0.63429 0.65717 0.67285 0.73305 0.75318 Alpha virt. eigenvalues -- 0.80028 0.81748 0.82560 0.85326 0.87107 Alpha virt. eigenvalues -- 0.87616 0.88490 0.91296 0.95027 0.95385 Alpha virt. eigenvalues -- 0.96034 0.97174 0.99099 1.07658 1.17157 Alpha virt. eigenvalues -- 1.18909 1.22710 1.23553 1.38013 1.39803 Alpha virt. eigenvalues -- 1.41833 1.54278 1.56223 1.56363 1.73354 Alpha virt. eigenvalues -- 1.74432 1.74801 1.79691 1.81779 1.90144 Alpha virt. eigenvalues -- 1.99391 2.02616 2.04804 2.07425 2.08758 Alpha virt. eigenvalues -- 2.10241 2.24438 2.27068 2.27299 2.27737 Alpha virt. eigenvalues -- 2.30198 2.30998 2.33039 2.50886 2.54272 Alpha virt. eigenvalues -- 2.60269 2.60504 2.77877 2.81348 2.86781 Alpha virt. eigenvalues -- 2.89733 4.17386 4.27058 4.28236 4.41824 Alpha virt. eigenvalues -- 4.42248 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088271 0.362200 0.377006 0.566332 -0.054906 -0.046256 2 H 0.362200 0.574655 -0.042428 -0.028265 -0.007551 0.005823 3 H 0.377006 -0.042428 0.571801 -0.033431 0.005995 -0.009265 4 C 0.566332 -0.028265 -0.033431 4.786027 0.379932 0.566923 5 H -0.054906 -0.007551 0.005995 0.379932 0.617812 -0.054912 6 C -0.046256 0.005823 -0.009265 0.566923 -0.054912 5.087985 7 H -0.009292 -0.000096 0.005325 -0.033501 0.006002 0.377012 8 H 0.005826 -0.000231 -0.000096 -0.028272 -0.007558 0.362202 9 C 0.137754 -0.008762 -0.020670 -0.038278 -0.001128 -0.023383 10 H -0.008758 -0.000768 -0.002030 0.001938 -0.000045 0.000595 11 H -0.020646 -0.002030 0.002263 -0.006965 0.001551 -0.000203 12 C -0.038284 0.001937 -0.006971 -0.052257 -0.000373 -0.038143 13 H -0.001127 -0.000045 0.001553 -0.000374 0.000027 -0.001120 14 C -0.023390 0.000595 -0.000203 -0.038148 -0.001118 0.136986 15 H -0.000204 -0.000044 0.000080 -0.006936 0.001541 -0.020489 16 H 0.000594 -0.000002 -0.000044 0.001924 -0.000045 -0.008653 7 8 9 10 11 12 1 C -0.009292 0.005826 0.137754 -0.008758 -0.020646 -0.038284 2 H -0.000096 -0.000231 -0.008762 -0.000768 -0.002030 0.001937 3 H 0.005325 -0.000096 -0.020670 -0.002030 0.002263 -0.006971 4 C -0.033501 -0.028272 -0.038278 0.001938 -0.006965 -0.052257 5 H 0.006002 -0.007558 -0.001128 -0.000045 0.001551 -0.000373 6 C 0.377012 0.362202 -0.023383 0.000595 -0.000203 -0.038143 7 H 0.571786 -0.042468 -0.000205 -0.000044 0.000080 -0.006936 8 H -0.042468 0.574619 0.000594 -0.000002 -0.000044 0.001924 9 C -0.000205 0.000594 5.088385 0.362199 0.377000 0.566315 10 H -0.000044 -0.000002 0.362199 0.574677 -0.042414 -0.028282 11 H 0.000080 -0.000044 0.377000 -0.042414 0.571814 -0.033453 12 C -0.006936 0.001924 0.566315 -0.028282 -0.033453 4.786123 13 H 0.001541 -0.000045 -0.054928 -0.007555 0.005999 0.379932 14 C -0.020477 -0.008652 -0.046268 0.005825 -0.009272 0.566929 15 H 0.002238 -0.002007 -0.009290 -0.000096 0.005327 -0.033490 16 H -0.002007 -0.000767 0.005826 -0.000231 -0.000096 -0.028274 13 14 15 16 1 C -0.001127 -0.023390 -0.000204 0.000594 2 H -0.000045 0.000595 -0.000044 -0.000002 3 H 0.001553 -0.000203 0.000080 -0.000044 4 C -0.000374 -0.038148 -0.006936 0.001924 5 H 0.000027 -0.001118 0.001541 -0.000045 6 C -0.001120 0.136986 -0.020489 -0.008653 7 H 0.001541 -0.020477 0.002238 -0.002007 8 H -0.000045 -0.008652 -0.002007 -0.000767 9 C -0.054928 -0.046268 -0.009290 0.005826 10 H -0.007555 0.005825 -0.000096 -0.000231 11 H 0.005999 -0.009272 0.005327 -0.000096 12 C 0.379932 0.566929 -0.033490 -0.028274 13 H 0.617834 -0.054896 0.006001 -0.007559 14 C -0.054896 5.087934 0.377011 0.362198 15 H 0.006001 0.377011 0.571783 -0.042468 16 H -0.007559 0.362198 -0.042468 0.574627 Mulliken charges: 1 1 C -0.335120 2 H 0.145013 3 H 0.151116 4 C -0.036648 5 H 0.114774 6 C -0.335101 7 H 0.151042 8 H 0.144977 9 C -0.335161 10 H 0.144992 11 H 0.151090 12 C -0.036697 13 H 0.114760 14 C -0.335055 15 H 0.151043 16 H 0.144976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038992 4 C 0.078126 6 C -0.039082 9 C -0.039080 12 C 0.078063 14 C -0.039035 APT charges: 1 1 C -0.870070 2 H 0.496735 3 H 0.367110 4 C -0.409311 5 H 0.421692 6 C -0.870584 7 H 0.367420 8 H 0.497016 9 C -0.870238 10 H 0.496814 11 H 0.367134 12 C -0.409104 13 H 0.421607 14 C -0.870559 15 H 0.367408 16 H 0.496931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006224 4 C 0.012380 6 C -0.006148 9 C -0.006291 12 C 0.012503 14 C -0.006221 Electronic spatial extent (au): = 567.7714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1965 YY= -35.4667 ZZ= -36.1369 XY= 0.0074 XZ= 1.7039 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2631 YY= 2.4667 ZZ= 1.7965 XY= 0.0074 XZ= 1.7039 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 0.0020 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0060 XXZ= 0.0015 XZZ= -0.0004 YZZ= -0.0009 YYZ= -0.0007 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9946 YYYY= -312.4120 ZZZZ= -90.7574 XXXY= 0.0490 XXXZ= 10.3928 YYYX= 0.0162 YYYZ= -0.0083 ZZZX= 1.5329 ZZZY= -0.0002 XXYY= -110.9705 XXZZ= -73.0135 YYZZ= -69.1449 XXYZ= -0.0049 YYXZ= 3.5290 ZZXY= 0.0026 N-N= 2.317266127438D+02 E-N=-1.005847665919D+03 KE= 2.325114511591D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.023 0.000 121.007 11.580 -0.008 77.550 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005991711 0.002246195 0.004195040 2 1 -0.003754854 0.007994413 0.002721350 3 1 0.000641083 0.001011500 -0.009230290 4 6 -0.008868490 -0.000035364 -0.004109536 5 1 -0.002580012 -0.000000741 0.009830951 6 6 0.005682879 -0.002104398 0.004178420 7 1 0.000850682 -0.001072081 -0.009213763 8 1 -0.003723916 -0.008014542 0.002774973 9 6 -0.005898153 0.002185369 -0.004132429 10 1 0.003733787 0.008032470 -0.002732654 11 1 -0.000686716 0.001048915 0.009218861 12 6 0.008821674 -0.000115889 0.004107858 13 1 0.002589999 -0.000012417 -0.009832592 14 6 -0.005688714 -0.002085407 -0.004235012 15 1 -0.000830440 -0.001058606 0.009220905 16 1 0.003719482 -0.008019416 -0.002762079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832592 RMS 0.005225476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012708147 RMS 0.004211602 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03855 0.00489 0.00820 0.00998 0.01196 Eigenvalues --- 0.01536 0.02509 0.02615 0.03854 0.03973 Eigenvalues --- 0.04157 0.04304 0.05332 0.05405 0.05418 Eigenvalues --- 0.05607 0.05684 0.05847 0.06152 0.06819 Eigenvalues --- 0.06984 0.07277 0.08273 0.10884 0.11932 Eigenvalues --- 0.13771 0.14638 0.15272 0.37519 0.37938 Eigenvalues --- 0.38061 0.38165 0.38193 0.38306 0.38314 Eigenvalues --- 0.38596 0.38668 0.38729 0.38938 0.45589 Eigenvalues --- 0.49268 0.51985 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D34 D39 1 -0.56531 0.56441 0.11351 0.11331 0.11292 D17 D1 D33 D42 D20 1 0.11280 0.11043 0.11030 0.11013 0.11008 RFO step: Lambda0=2.662652515D-07 Lambda=-4.46073158D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01615837 RMS(Int)= 0.00045230 Iteration 2 RMS(Cart)= 0.00033098 RMS(Int)= 0.00027214 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 0.00912 0.00000 0.02408 0.02408 2.05749 R2 2.03008 0.00927 0.00000 0.02472 0.02472 2.05480 R3 2.62556 0.01266 0.00000 0.02817 0.02816 2.65372 R4 3.81760 0.00264 0.00000 -0.04434 -0.04433 3.77327 R5 2.03307 0.01010 0.00000 0.02609 0.02609 2.05916 R6 2.62514 0.01261 0.00000 0.02858 0.02859 2.65373 R7 2.03005 0.00928 0.00000 0.02475 0.02475 2.05480 R8 2.03331 0.00915 0.00000 0.02417 0.02417 2.05748 R9 3.82196 0.00263 0.00000 -0.04877 -0.04877 3.77319 R10 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R11 2.03011 0.00926 0.00000 0.02470 0.02470 2.05481 R12 2.62555 0.01271 0.00000 0.02818 0.02818 2.65373 R13 2.03306 0.01011 0.00000 0.02610 0.02610 2.05916 R14 2.62523 0.01256 0.00000 0.02849 0.02850 2.65373 R15 2.03003 0.00929 0.00000 0.02476 0.02476 2.05480 R16 2.03332 0.00914 0.00000 0.02416 0.02416 2.05748 A1 1.98641 -0.00041 0.00000 -0.01472 -0.01528 1.97113 A2 2.07708 0.00006 0.00000 -0.00685 -0.00755 2.06953 A3 1.75470 0.00089 0.00000 0.02482 0.02480 1.77949 A4 2.07514 -0.00036 0.00000 -0.01098 -0.01151 2.06363 A5 1.68258 -0.00021 0.00000 0.01224 0.01238 1.69496 A6 1.77821 0.00055 0.00000 0.02060 0.02059 1.79880 A7 2.06266 -0.00024 0.00000 -0.00622 -0.00660 2.05607 A8 2.10296 0.00020 0.00000 -0.00419 -0.00483 2.09814 A9 2.06305 -0.00027 0.00000 -0.00658 -0.00695 2.05610 A10 2.07408 -0.00027 0.00000 -0.01003 -0.01054 2.06354 A11 2.07737 0.00005 0.00000 -0.00714 -0.00785 2.06953 A12 1.77739 0.00058 0.00000 0.02144 0.02143 1.79882 A13 1.98649 -0.00041 0.00000 -0.01487 -0.01539 1.97111 A14 1.68405 -0.00036 0.00000 0.01088 0.01100 1.69505 A15 1.75533 0.00084 0.00000 0.02426 0.02426 1.77959 A16 1.75535 0.00085 0.00000 0.02424 0.02421 1.77956 A17 1.68332 -0.00024 0.00000 0.01158 0.01171 1.69503 A18 1.77824 0.00056 0.00000 0.02058 0.02056 1.79881 A19 1.98654 -0.00043 0.00000 -0.01489 -0.01541 1.97113 A20 2.07676 0.00007 0.00000 -0.00658 -0.00725 2.06951 A21 2.07456 -0.00032 0.00000 -0.01047 -0.01098 2.06358 A22 2.06266 -0.00024 0.00000 -0.00621 -0.00658 2.05608 A23 2.10293 0.00020 0.00000 -0.00417 -0.00479 2.09813 A24 2.06297 -0.00027 0.00000 -0.00654 -0.00690 2.05607 A25 1.77744 0.00057 0.00000 0.02138 0.02137 1.79881 A26 1.68379 -0.00034 0.00000 0.01112 0.01124 1.69503 A27 1.75508 0.00085 0.00000 0.02447 0.02446 1.77954 A28 2.07435 -0.00028 0.00000 -0.01026 -0.01077 2.06357 A29 2.07731 0.00006 0.00000 -0.00707 -0.00778 2.06953 A30 1.98655 -0.00041 0.00000 -0.01490 -0.01543 1.97112 D1 -0.31556 -0.00130 0.00000 -0.05600 -0.05580 -0.37136 D2 -3.10233 -0.00026 0.00000 -0.00136 -0.00121 -3.10355 D3 -2.87154 0.00013 0.00000 0.00854 0.00835 -2.86319 D4 0.62487 0.00118 0.00000 0.06318 0.06293 0.68780 D5 1.59192 0.00016 0.00000 -0.01503 -0.01500 1.57692 D6 -1.19485 0.00121 0.00000 0.03962 0.03958 -1.15528 D7 -1.03362 0.00050 0.00000 0.00601 0.00621 -1.02741 D8 0.98672 0.00018 0.00000 -0.00122 -0.00114 0.98557 D9 3.10463 -0.00009 0.00000 -0.00325 -0.00328 3.10134 D10 0.98626 0.00021 0.00000 -0.00079 -0.00071 0.98554 D11 3.00659 -0.00012 0.00000 -0.00801 -0.00806 2.99853 D12 -1.15868 -0.00039 0.00000 -0.01005 -0.01020 -1.16889 D13 3.10454 -0.00009 0.00000 -0.00316 -0.00319 3.10135 D14 -1.15831 -0.00041 0.00000 -0.01038 -0.01054 -1.16885 D15 0.95960 -0.00068 0.00000 -0.01241 -0.01268 0.94692 D16 -0.62620 -0.00105 0.00000 -0.06189 -0.06165 -0.68786 D17 3.10223 0.00022 0.00000 0.00161 0.00147 3.10370 D18 1.19439 -0.00120 0.00000 -0.03912 -0.03909 1.15530 D19 2.87028 -0.00001 0.00000 -0.00730 -0.00714 2.86314 D20 0.31553 0.00126 0.00000 0.05619 0.05598 0.37151 D21 -1.59231 -0.00017 0.00000 0.01546 0.01542 -1.57689 D22 -0.95952 0.00067 0.00000 0.01231 0.01257 -0.94694 D23 1.15811 0.00041 0.00000 0.01056 0.01072 1.16883 D24 -3.10466 0.00008 0.00000 0.00326 0.00328 -3.10139 D25 1.15790 0.00043 0.00000 0.01074 0.01090 1.16880 D26 -3.00766 0.00017 0.00000 0.00899 0.00905 -2.99862 D27 -0.98725 -0.00016 0.00000 0.00169 0.00160 -0.98565 D28 -3.10481 0.00009 0.00000 0.00338 0.00340 -3.10141 D29 -0.98718 -0.00017 0.00000 0.00163 0.00154 -0.98564 D30 1.03323 -0.00050 0.00000 -0.00567 -0.00590 1.02733 D31 1.59161 0.00016 0.00000 -0.01480 -0.01478 1.57683 D32 -1.19476 0.00120 0.00000 0.03952 0.03948 -1.15527 D33 -0.31656 -0.00127 0.00000 -0.05516 -0.05496 -0.37152 D34 -3.10292 -0.00024 0.00000 -0.00083 -0.00070 -3.10362 D35 -2.87116 0.00011 0.00000 0.00811 0.00793 -2.86323 D36 0.62566 0.00114 0.00000 0.06243 0.06220 0.68786 D37 1.19430 -0.00121 0.00000 -0.03904 -0.03901 1.15529 D38 -0.62610 -0.00105 0.00000 -0.06198 -0.06175 -0.68785 D39 3.10184 0.00023 0.00000 0.00193 0.00178 3.10362 D40 -1.59200 -0.00018 0.00000 0.01523 0.01519 -1.57681 D41 2.87078 -0.00003 0.00000 -0.00771 -0.00754 2.86324 D42 0.31554 0.00126 0.00000 0.05620 0.05598 0.37152 Item Value Threshold Converged? Maximum Force 0.012708 0.000450 NO RMS Force 0.004212 0.000300 NO Maximum Displacement 0.036778 0.001800 NO RMS Displacement 0.016015 0.001200 NO Predicted change in Energy=-2.356198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965355 1.218447 -0.250030 2 1 0 -1.313971 2.146431 0.200241 3 1 0 -0.826081 1.295488 -1.325673 4 6 0 -1.430045 0.001405 0.274271 5 1 0 -1.818095 0.001750 1.292493 6 6 0 -0.967643 -1.216475 -0.250124 7 1 0 -0.828597 -1.293621 -1.325788 8 1 0 -1.318113 -2.143832 0.199990 9 6 0 0.967718 1.216589 0.250116 10 1 0 1.318158 2.143931 -0.200057 11 1 0 0.828657 1.293778 1.325780 12 6 0 1.430102 -0.001301 -0.274275 13 1 0 1.818076 -0.001643 -1.292526 14 6 0 0.965384 -1.218337 0.250032 15 1 0 0.826165 -1.295326 1.325684 16 1 0 1.314039 -2.146329 -0.200186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088775 0.000000 3 H 1.087355 1.813989 0.000000 4 C 1.404286 2.149439 2.144585 0.000000 5 H 2.141704 2.459027 3.084257 1.089659 0.000000 6 C 2.434923 3.410558 2.736202 1.404292 2.141729 7 H 2.736136 3.794511 2.589110 2.144533 3.084232 8 H 3.410554 4.290265 3.794557 2.149439 2.459078 9 C 1.996727 2.464386 2.388944 2.688219 3.212964 10 H 2.464437 2.662395 2.566053 3.516820 4.080776 11 H 2.389003 2.566069 3.125439 2.806712 2.945462 12 C 2.688232 3.516797 2.806682 2.912276 3.606322 13 H 3.212928 4.080723 2.945372 3.606266 4.461398 14 C 3.148926 4.064432 3.465763 2.688204 3.212957 15 H 3.465758 4.206245 4.058563 2.806682 2.945441 16 H 4.064460 5.049214 4.206298 3.516798 4.080759 6 7 8 9 10 6 C 0.000000 7 H 1.087355 0.000000 8 H 1.088771 1.813970 0.000000 9 C 3.148914 3.465743 4.064476 0.000000 10 H 4.064446 4.206256 5.049245 1.088773 0.000000 11 H 3.465767 4.058564 4.206327 1.087359 1.813988 12 C 2.688199 2.806687 3.516824 1.404294 2.149432 13 H 3.212889 2.945368 4.080718 2.141715 2.459043 14 C 1.996686 2.388985 2.464427 2.434928 3.410554 15 H 2.388961 3.125467 2.566140 2.736166 3.794526 16 H 2.464386 2.566122 2.662400 3.410561 4.290261 11 12 13 14 15 11 H 0.000000 12 C 2.144561 0.000000 13 H 3.084249 1.089660 0.000000 14 C 2.736175 1.404293 2.141709 0.000000 15 H 2.589106 2.144553 3.084238 1.087352 0.000000 16 H 3.794536 2.149442 2.459052 1.088772 1.813974 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 0.965168 -1.217468 -0.255290 2 1 0 1.317086 -2.145140 0.193052 3 1 0 0.820161 -1.294599 -1.330169 4 6 0 1.431532 -0.000008 0.266548 5 1 0 1.825074 -0.000026 1.282659 6 6 0 0.965155 1.217455 -0.255289 7 1 0 0.820230 1.294511 -1.330184 8 1 0 1.317174 2.145125 0.192967 9 6 0 -0.965177 -1.217456 0.255286 10 1 0 -1.317167 -2.145111 -0.193029 11 1 0 -0.820238 -1.294555 1.330180 12 6 0 -1.431537 0.000017 -0.266547 13 1 0 -1.825003 0.000032 -1.282689 14 6 0 -0.965144 1.217471 0.255297 15 1 0 -0.820193 1.294550 1.330184 16 1 0 -1.317102 2.145150 -0.192992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176791 4.0189568 2.4439575 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2054101462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5064.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000011 -0.002805 -0.000454 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905319 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001312173 0.000207004 0.000733068 2 1 -0.000282254 0.000414569 0.000029532 3 1 -0.000138547 0.000156181 -0.000505714 4 6 -0.001415737 0.000006567 -0.000796144 5 1 0.000120224 -0.000001345 0.000601428 6 6 0.001308800 -0.000204788 0.000724982 7 1 -0.000132973 -0.000159620 -0.000506592 8 1 -0.000279241 -0.000416920 0.000034578 9 6 -0.001299649 0.000198452 -0.000727205 10 1 0.000278976 0.000416707 -0.000031776 11 1 0.000134944 0.000158234 0.000503057 12 6 0.001408562 0.000004537 0.000794970 13 1 -0.000117363 0.000000735 -0.000600159 14 6 -0.001314274 -0.000204825 -0.000729793 15 1 0.000135641 -0.000158753 0.000508487 16 1 0.000280716 -0.000416737 -0.000032720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415737 RMS 0.000601303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855913 RMS 0.000267960 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03854 0.00489 0.00871 0.01043 0.01196 Eigenvalues --- 0.01539 0.02508 0.02615 0.03852 0.03972 Eigenvalues --- 0.04155 0.04308 0.05331 0.05402 0.05423 Eigenvalues --- 0.05604 0.05682 0.05846 0.06156 0.06815 Eigenvalues --- 0.06981 0.07275 0.08292 0.10876 0.11913 Eigenvalues --- 0.13758 0.14637 0.15262 0.37516 0.37938 Eigenvalues --- 0.37979 0.38165 0.38193 0.38297 0.38313 Eigenvalues --- 0.38514 0.38596 0.38668 0.38937 0.45586 Eigenvalues --- 0.49267 0.51555 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D34 D39 1 -0.56692 0.56605 0.11151 0.11135 0.11090 D17 D1 D33 D42 D20 1 0.11080 0.10817 0.10807 0.10779 0.10775 RFO step: Lambda0=5.112782350D-10 Lambda=-1.32129629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00575688 RMS(Int)= 0.00006855 Iteration 2 RMS(Cart)= 0.00004947 RMS(Int)= 0.00004927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00046 0.00000 0.00203 0.00203 2.05952 R2 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R3 2.65372 0.00085 0.00000 0.00504 0.00504 2.65875 R4 3.77327 -0.00028 0.00000 -0.04568 -0.04568 3.72759 R5 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R6 2.65373 0.00086 0.00000 0.00502 0.00502 2.65875 R7 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R8 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R9 3.77319 -0.00028 0.00000 -0.04561 -0.04561 3.72758 R10 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R11 2.05481 0.00049 0.00000 0.00222 0.00222 2.05703 R12 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R14 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R15 2.05480 0.00050 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 A1 1.97113 -0.00009 0.00000 -0.00641 -0.00651 1.96462 A2 2.06953 0.00001 0.00000 -0.00458 -0.00466 2.06487 A3 1.77949 0.00009 0.00000 0.00653 0.00654 1.78603 A4 2.06363 -0.00007 0.00000 -0.00405 -0.00418 2.05945 A5 1.69496 0.00006 0.00000 0.00921 0.00922 1.70419 A6 1.79880 0.00008 0.00000 0.00852 0.00854 1.80734 A7 2.05607 -0.00006 0.00000 -0.00239 -0.00246 2.05361 A8 2.09814 0.00004 0.00000 -0.00384 -0.00397 2.09417 A9 2.05610 -0.00006 0.00000 -0.00243 -0.00249 2.05361 A10 2.06354 -0.00007 0.00000 -0.00395 -0.00408 2.05946 A11 2.06953 0.00002 0.00000 -0.00455 -0.00463 2.06489 A12 1.79882 0.00008 0.00000 0.00851 0.00853 1.80735 A13 1.97111 -0.00009 0.00000 -0.00637 -0.00646 1.96464 A14 1.69505 0.00005 0.00000 0.00909 0.00910 1.70415 A15 1.77959 0.00009 0.00000 0.00639 0.00639 1.78598 A16 1.77956 0.00009 0.00000 0.00646 0.00646 1.78602 A17 1.69503 0.00005 0.00000 0.00914 0.00915 1.70418 A18 1.79881 0.00008 0.00000 0.00852 0.00854 1.80735 A19 1.97113 -0.00009 0.00000 -0.00640 -0.00650 1.96463 A20 2.06951 0.00002 0.00000 -0.00455 -0.00464 2.06487 A21 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A22 2.05608 -0.00006 0.00000 -0.00240 -0.00247 2.05361 A23 2.09813 0.00004 0.00000 -0.00383 -0.00397 2.09417 A24 2.05607 -0.00006 0.00000 -0.00239 -0.00246 2.05361 A25 1.79881 0.00008 0.00000 0.00851 0.00853 1.80734 A26 1.69503 0.00005 0.00000 0.00912 0.00913 1.70416 A27 1.77954 0.00009 0.00000 0.00644 0.00645 1.78599 A28 2.06357 -0.00007 0.00000 -0.00398 -0.00411 2.05946 A29 2.06953 0.00002 0.00000 -0.00456 -0.00464 2.06489 A30 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 D1 -0.37136 -0.00025 0.00000 -0.02026 -0.02022 -0.39158 D2 -3.10355 0.00001 0.00000 0.00342 0.00344 -3.10011 D3 -2.86319 0.00002 0.00000 0.00620 0.00617 -2.85703 D4 0.68780 0.00027 0.00000 0.02988 0.02983 0.71763 D5 1.57692 -0.00007 0.00000 -0.00858 -0.00858 1.56834 D6 -1.15528 0.00019 0.00000 0.01510 0.01508 -1.14019 D7 -1.02741 0.00006 0.00000 -0.00112 -0.00111 -1.02852 D8 0.98557 0.00000 0.00000 -0.00362 -0.00363 0.98195 D9 3.10134 -0.00003 0.00000 -0.00226 -0.00226 3.09908 D10 0.98554 0.00001 0.00000 -0.00359 -0.00360 0.98195 D11 2.99853 -0.00005 0.00000 -0.00609 -0.00611 2.99242 D12 -1.16889 -0.00008 0.00000 -0.00473 -0.00475 -1.17363 D13 3.10135 -0.00003 0.00000 -0.00226 -0.00226 3.09908 D14 -1.16885 -0.00008 0.00000 -0.00476 -0.00478 -1.17363 D15 0.94692 -0.00012 0.00000 -0.00340 -0.00342 0.94350 D16 -0.68786 -0.00027 0.00000 -0.02977 -0.02973 -0.71758 D17 3.10370 -0.00001 0.00000 -0.00361 -0.00363 3.10007 D18 1.15530 -0.00018 0.00000 -0.01511 -0.01510 1.14020 D19 2.86314 -0.00002 0.00000 -0.00610 -0.00607 2.85707 D20 0.37151 0.00024 0.00000 0.02006 0.02003 0.39154 D21 -1.57689 0.00007 0.00000 0.00856 0.00855 -1.56833 D22 -0.94694 0.00012 0.00000 0.00342 0.00343 -0.94351 D23 1.16883 0.00008 0.00000 0.00478 0.00480 1.17362 D24 -3.10139 0.00003 0.00000 0.00229 0.00229 -3.09909 D25 1.16880 0.00009 0.00000 0.00480 0.00483 1.17363 D26 -2.99862 0.00005 0.00000 0.00616 0.00619 -2.99243 D27 -0.98565 0.00000 0.00000 0.00368 0.00369 -0.98196 D28 -3.10141 0.00003 0.00000 0.00231 0.00231 -3.09910 D29 -0.98564 0.00000 0.00000 0.00367 0.00368 -0.98196 D30 1.02733 -0.00006 0.00000 0.00119 0.00117 1.02851 D31 1.57683 -0.00007 0.00000 -0.00851 -0.00850 1.56832 D32 -1.15527 0.00018 0.00000 0.01509 0.01508 -1.14020 D33 -0.37152 -0.00024 0.00000 -0.02011 -0.02007 -0.39159 D34 -3.10362 0.00001 0.00000 0.00349 0.00351 -3.10011 D35 -2.86323 0.00002 0.00000 0.00620 0.00618 -2.85705 D36 0.68786 0.00027 0.00000 0.02980 0.02976 0.71761 D37 1.15529 -0.00018 0.00000 -0.01511 -0.01509 1.14020 D38 -0.68785 -0.00027 0.00000 -0.02980 -0.02975 -0.71759 D39 3.10362 -0.00001 0.00000 -0.00353 -0.00355 3.10007 D40 -1.57681 0.00007 0.00000 0.00849 0.00849 -1.56832 D41 2.86324 -0.00002 0.00000 -0.00620 -0.00617 2.85707 D42 0.37152 0.00024 0.00000 0.02007 0.02003 0.39155 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022278 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-6.688885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953566 1.219365 -0.247285 2 1 0 -1.309337 2.146678 0.201367 3 1 0 -0.823834 1.299683 -1.325071 4 6 0 -1.429789 0.001423 0.271697 5 1 0 -1.814353 0.001745 1.292242 6 6 0 -0.955903 -1.217382 -0.247389 7 1 0 -0.826280 -1.297852 -1.325175 8 1 0 -1.313405 -2.144063 0.201193 9 6 0 0.955956 1.217505 0.247382 10 1 0 1.313500 2.144174 -0.201193 11 1 0 0.826366 1.297979 1.325173 12 6 0 1.429841 -0.001305 -0.271704 13 1 0 1.814392 -0.001633 -1.292254 14 6 0 0.953616 -1.219242 0.247281 15 1 0 0.823852 -1.299553 1.325063 16 1 0 1.309343 -2.146568 -0.201379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 H 1.088533 1.811940 0.000000 4 C 1.406952 2.149785 2.145303 0.000000 5 H 2.143291 2.458819 3.084817 1.090597 0.000000 6 C 2.436748 3.412213 2.741250 1.406948 2.143285 7 H 2.741246 3.798482 2.597535 2.145307 3.084820 8 H 3.412223 4.290743 3.798492 2.149797 2.458827 9 C 1.972555 2.448884 2.376345 2.677915 3.200690 10 H 2.448874 2.653551 2.558215 3.512925 4.074778 11 H 2.376334 2.558214 3.122011 2.807330 2.941888 12 C 2.677921 3.512937 2.807348 2.910803 3.601490 13 H 3.200686 4.074779 2.941893 3.601480 4.455045 14 C 3.135083 4.056166 3.460722 2.677917 3.200689 15 H 3.460699 4.205912 4.061293 2.807315 2.941867 16 H 4.056152 5.044963 4.205921 3.512906 4.074755 6 7 8 9 10 6 C 0.000000 7 H 1.088532 0.000000 8 H 1.089849 1.811951 0.000000 9 C 3.135072 3.460682 4.056140 0.000000 10 H 4.056153 4.205893 5.044950 1.089850 0.000000 11 H 3.460704 4.061271 4.205901 1.088533 1.811943 12 C 2.677910 2.807297 3.512896 1.406952 2.149788 13 H 3.200675 2.941838 4.074740 2.143289 2.458820 14 C 1.972553 2.376306 2.448837 2.436748 3.412215 15 H 2.376317 3.121970 2.558153 2.741246 3.798482 16 H 2.448845 2.558148 2.653465 3.412221 4.290744 11 12 13 14 15 11 H 0.000000 12 C 2.145306 0.000000 13 H 3.084819 1.090597 0.000000 14 C 2.741249 1.406948 2.143286 0.000000 15 H 2.597533 2.145305 3.084820 1.088532 0.000000 16 H 3.798491 2.149795 2.458827 1.089849 1.811949 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 0.953072 -1.218256 -0.254355 2 1 0 1.313145 -2.145199 0.191621 3 1 0 0.815496 -1.298671 -1.331160 4 6 0 1.431777 0.000183 0.261166 5 1 0 1.823844 0.000238 1.278852 6 6 0 0.952755 1.218492 -0.254358 7 1 0 0.815114 1.298864 -1.331157 8 1 0 1.312542 2.145544 0.191625 9 6 0 -0.952758 -1.218494 0.254357 10 1 0 -1.312585 -2.145534 -0.191618 11 1 0 -0.815149 -1.298871 1.331161 12 6 0 -1.431777 -0.000180 -0.261167 13 1 0 -1.823832 -0.000230 -1.278858 14 6 0 -0.953071 1.218253 0.254357 15 1 0 -0.815463 1.298662 1.331158 16 1 0 -1.313100 2.145210 -0.191627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155677 4.0609348 2.4563430 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5422485250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5064.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001258 -0.000069 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981105 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193593 0.000157026 0.000018775 2 1 0.000005250 -0.000019705 -0.000027576 3 1 -0.000030459 0.000028751 0.000018866 4 6 -0.000194401 -0.000001342 0.000056340 5 1 0.000060233 0.000000139 -0.000033924 6 6 0.000194090 -0.000157636 0.000018691 7 1 -0.000033592 -0.000029206 0.000018536 8 1 0.000002244 0.000020935 -0.000029087 9 6 -0.000193456 0.000157933 -0.000019228 10 1 -0.000004754 -0.000020289 0.000028118 11 1 0.000031518 0.000028745 -0.000018917 12 6 0.000193734 -0.000000033 -0.000056655 13 1 -0.000059800 0.000000137 0.000034284 14 6 -0.000194297 -0.000156718 -0.000018498 15 1 0.000032921 -0.000029327 -0.000018514 16 1 -0.000002825 0.000020591 0.000028790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194401 RMS 0.000086101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170669 RMS 0.000043067 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03853 0.00489 0.00777 0.01001 0.01195 Eigenvalues --- 0.01538 0.02508 0.02614 0.03850 0.03970 Eigenvalues --- 0.04153 0.04305 0.05330 0.05400 0.05423 Eigenvalues --- 0.05601 0.05679 0.05844 0.06157 0.06811 Eigenvalues --- 0.06978 0.07273 0.08293 0.10867 0.11891 Eigenvalues --- 0.13744 0.14628 0.15250 0.37513 0.37938 Eigenvalues --- 0.37979 0.38164 0.38193 0.38297 0.38313 Eigenvalues --- 0.38519 0.38596 0.38668 0.38936 0.45583 Eigenvalues --- 0.49266 0.51425 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D34 D39 1 -0.56716 0.56652 0.11080 0.11064 0.11022 D17 D1 D33 D42 D20 1 0.11011 0.10738 0.10728 0.10690 0.10686 RFO step: Lambda0=5.854917939D-11 Lambda=-3.94131692D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131604 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 3.72759 -0.00010 0.00000 -0.00947 -0.00947 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R9 3.72758 -0.00010 0.00000 -0.00946 -0.00946 3.71812 R10 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 A1 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A2 2.06487 0.00002 0.00000 -0.00095 -0.00095 2.06392 A3 1.78603 0.00000 0.00000 0.00100 0.00100 1.78703 A4 2.05945 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A5 1.70419 0.00002 0.00000 0.00188 0.00188 1.70606 A6 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A7 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A8 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A9 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A10 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A11 2.06489 0.00002 0.00000 -0.00097 -0.00098 2.06392 A12 1.80735 -0.00001 0.00000 0.00141 0.00141 1.80875 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.70415 0.00002 0.00000 0.00192 0.00192 1.70606 A15 1.78598 0.00000 0.00000 0.00105 0.00105 1.78703 A16 1.78602 0.00000 0.00000 0.00101 0.00101 1.78703 A17 1.70418 0.00002 0.00000 0.00189 0.00189 1.70606 A18 1.80735 0.00000 0.00000 0.00141 0.00141 1.80875 A19 1.96463 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A20 2.06487 0.00002 0.00000 -0.00095 -0.00096 2.06392 A21 2.05946 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A22 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A23 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A25 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A26 1.70416 0.00002 0.00000 0.00191 0.00191 1.70607 A27 1.78599 0.00000 0.00000 0.00104 0.00104 1.78703 A28 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A29 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 -0.39158 -0.00002 0.00000 -0.00324 -0.00324 -0.39481 D2 -3.10011 0.00000 0.00000 0.00079 0.00079 -3.09932 D3 -2.85703 0.00000 0.00000 0.00141 0.00141 -2.85562 D4 0.71763 0.00002 0.00000 0.00543 0.00543 0.72306 D5 1.56834 -0.00002 0.00000 -0.00150 -0.00150 1.56684 D6 -1.14019 0.00000 0.00000 0.00253 0.00253 -1.13767 D7 -1.02852 0.00001 0.00000 -0.00071 -0.00071 -1.02923 D8 0.98195 -0.00001 0.00000 -0.00117 -0.00117 0.98078 D9 3.09908 -0.00001 0.00000 -0.00068 -0.00068 3.09840 D10 0.98195 -0.00001 0.00000 -0.00117 -0.00117 0.98078 D11 2.99242 -0.00002 0.00000 -0.00163 -0.00163 2.99079 D12 -1.17363 -0.00002 0.00000 -0.00114 -0.00114 -1.17477 D13 3.09908 -0.00001 0.00000 -0.00068 -0.00068 3.09840 D14 -1.17363 -0.00002 0.00000 -0.00114 -0.00114 -1.17478 D15 0.94350 -0.00003 0.00000 -0.00065 -0.00065 0.94285 D16 -0.71758 -0.00002 0.00000 -0.00548 -0.00548 -0.72306 D17 3.10007 0.00000 0.00000 -0.00075 -0.00075 3.09932 D18 1.14020 -0.00001 0.00000 -0.00253 -0.00253 1.13767 D19 2.85707 0.00000 0.00000 -0.00146 -0.00145 2.85562 D20 0.39154 0.00002 0.00000 0.00328 0.00327 0.39481 D21 -1.56833 0.00002 0.00000 0.00149 0.00149 -1.56684 D22 -0.94351 0.00003 0.00000 0.00066 0.00066 -0.94285 D23 1.17362 0.00002 0.00000 0.00115 0.00115 1.17478 D24 -3.09909 0.00001 0.00000 0.00069 0.00069 -3.09840 D25 1.17363 0.00002 0.00000 0.00115 0.00115 1.17478 D26 -2.99243 0.00002 0.00000 0.00164 0.00164 -2.99078 D27 -0.98196 0.00001 0.00000 0.00118 0.00118 -0.98078 D28 -3.09910 0.00001 0.00000 0.00069 0.00069 -3.09840 D29 -0.98196 0.00001 0.00000 0.00118 0.00118 -0.98078 D30 1.02851 -0.00001 0.00000 0.00072 0.00072 1.02923 D31 1.56832 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D32 -1.14020 0.00000 0.00000 0.00253 0.00253 -1.13767 D33 -0.39159 -0.00002 0.00000 -0.00322 -0.00322 -0.39481 D34 -3.10011 0.00000 0.00000 0.00079 0.00079 -3.09932 D35 -2.85705 0.00000 0.00000 0.00143 0.00143 -2.85562 D36 0.71761 0.00002 0.00000 0.00545 0.00544 0.72306 D37 1.14020 0.00000 0.00000 -0.00253 -0.00253 1.13767 D38 -0.71759 -0.00002 0.00000 -0.00547 -0.00547 -0.72306 D39 3.10007 0.00000 0.00000 -0.00075 -0.00075 3.09933 D40 -1.56832 0.00002 0.00000 0.00148 0.00148 -1.56684 D41 2.85707 0.00000 0.00000 -0.00146 -0.00146 2.85561 D42 0.39155 0.00002 0.00000 0.00327 0.00326 0.39482 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004669 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-1.970602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951095 1.219618 -0.246830 2 1 0 -1.308044 2.146574 0.201707 3 1 0 -0.823204 1.300797 -1.324831 4 6 0 -1.429316 0.001420 0.271190 5 1 0 -1.813275 0.001745 1.291901 6 6 0 -0.953437 -1.217650 -0.246933 7 1 0 -0.825702 -1.298985 -1.324940 8 1 0 -1.312165 -2.143956 0.201529 9 6 0 0.953486 1.217769 0.246927 10 1 0 1.312212 2.144076 -0.201533 11 1 0 0.825748 1.299104 1.324935 12 6 0 1.429366 -0.001301 -0.271197 13 1 0 1.813325 -0.001625 -1.291908 14 6 0 0.951146 -1.219499 0.246823 15 1 0 0.823257 -1.300678 1.324824 16 1 0 1.308097 -2.146453 -0.201715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407497 2.149702 2.145470 0.000000 5 H 2.143423 2.458469 3.084650 1.090539 0.000000 6 C 2.437269 3.412481 2.742517 1.407495 2.143421 7 H 2.742519 3.799366 2.599784 2.145469 3.084649 8 H 3.412481 4.290531 3.799366 2.149701 2.458466 9 C 1.967544 2.445249 2.373593 2.675414 3.197758 10 H 2.445247 2.651104 2.555957 3.511470 4.072910 11 H 2.373591 2.555957 3.120947 2.807076 2.940863 12 C 2.675413 3.511470 2.807076 2.909683 3.599723 13 H 3.197755 4.072909 2.940862 3.599723 4.452899 14 C 3.132332 4.054185 3.459813 2.675413 3.197757 15 H 3.459814 4.205637 4.061918 2.807078 2.940866 16 H 4.054185 5.043513 4.205635 3.511471 4.072912 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 3.132334 3.459816 4.054186 0.000000 10 H 4.054186 4.205638 5.043513 1.089883 0.000000 11 H 3.459815 4.061920 4.205635 1.088592 1.811278 12 C 2.675415 2.807079 3.511471 1.407496 2.149702 13 H 3.197759 2.940867 4.072913 2.143422 2.458467 14 C 1.967545 2.373593 2.445250 2.437269 3.412481 15 H 2.373595 3.120948 2.555960 2.742517 3.799365 16 H 2.445252 2.555960 2.651110 3.412480 4.290531 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084650 1.090539 0.000000 14 C 2.742519 1.407496 2.143423 0.000000 15 H 2.599783 2.145468 3.084649 1.088592 0.000000 16 H 3.799366 2.149701 2.458468 1.089883 1.811278 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 0.950339 -1.218652 -0.254201 2 1 0 1.311602 -2.145291 0.191529 3 1 0 0.814230 -1.299906 -1.331190 4 6 0 1.431387 -0.000027 0.260184 5 1 0 1.823191 -0.000034 1.277909 6 6 0 0.950387 1.218617 -0.254200 7 1 0 0.814281 1.299878 -1.331189 8 1 0 1.311684 2.145241 0.191533 9 6 0 -0.950386 -1.218617 0.254201 10 1 0 -1.311681 -2.145242 -0.191531 11 1 0 -0.814278 -1.299877 1.331190 12 6 0 -1.431387 0.000027 -0.260184 13 1 0 -1.823191 0.000033 -1.277909 14 6 0 -0.950340 1.218652 0.254200 15 1 0 -0.814233 1.299906 1.331189 16 1 0 -1.311605 2.145289 -0.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147767 4.0709113 2.4592565 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6277065211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5064.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000230 0.000073 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001272 0.000024353 -0.000013810 2 1 0.000002292 -0.000006014 0.000001023 3 1 -0.000004206 -0.000000245 0.000007622 4 6 -0.000016397 0.000000760 0.000034200 5 1 0.000005200 0.000000104 -0.000007478 6 6 0.000001735 -0.000025302 -0.000013742 7 1 -0.000004205 0.000000289 0.000007388 8 1 0.000002313 0.000006011 0.000000921 9 6 -0.000001936 0.000024979 0.000013541 10 1 -0.000002163 -0.000006105 -0.000000891 11 1 0.000004382 -0.000000320 -0.000007419 12 6 0.000016338 0.000000202 -0.000034247 13 1 -0.000005197 -0.000000081 0.000007507 14 6 -0.000000941 -0.000024764 0.000013979 15 1 0.000003997 0.000000188 -0.000007568 16 1 -0.000002484 0.000005943 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034247 RMS 0.000011858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022659 RMS 0.000005443 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03852 0.00489 0.00787 0.01006 0.01195 Eigenvalues --- 0.01538 0.02508 0.02614 0.03850 0.03970 Eigenvalues --- 0.04152 0.04305 0.05330 0.05399 0.05422 Eigenvalues --- 0.05600 0.05679 0.05844 0.06153 0.06810 Eigenvalues --- 0.06977 0.07272 0.08285 0.10865 0.11887 Eigenvalues --- 0.13741 0.14626 0.15248 0.37512 0.37938 Eigenvalues --- 0.37963 0.38164 0.38193 0.38296 0.38313 Eigenvalues --- 0.38509 0.38596 0.38668 0.38936 0.45582 Eigenvalues --- 0.49266 0.51439 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D34 D39 1 0.56720 -0.56661 -0.11067 -0.11051 -0.11009 D17 D1 D33 D42 D20 1 -0.10999 -0.10722 -0.10712 -0.10675 -0.10671 RFO step: Lambda0=1.204938926D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A12 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A16 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D2 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D3 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D4 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D5 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D6 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D7 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D8 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D9 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D10 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D11 2.99079 0.00000 0.00000 0.00001 0.00001 2.99079 D12 -1.17477 0.00000 0.00000 0.00001 0.00001 -1.17476 D13 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D14 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D15 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D16 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D17 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D18 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D19 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D23 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D24 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D25 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D26 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D27 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D28 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D29 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D30 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D33 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D34 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D35 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D36 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D37 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D38 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D39 3.09933 0.00000 0.00000 0.00001 0.00001 3.09933 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D42 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39476 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.381013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9644 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7503 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6355 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9523 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.634 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3892 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3891 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7502 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.634 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2538 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9523 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6356 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7503 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3894 -DE/DX = 0.0 ! ! A28 A(12,14,15) 117.9644 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.2536 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -22.6212 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.5782 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -163.6148 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 41.4283 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 89.7734 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -65.1836 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -58.9704 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 56.1945 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 177.5255 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 56.1945 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 171.3594 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -67.3096 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 177.5254 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -67.3097 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 54.0213 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -41.4283 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.578 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 65.1835 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 163.6147 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 22.621 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) -89.7735 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) -54.0212 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 67.3097 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -177.5254 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 67.3098 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -171.3593 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1944 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1944 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 58.9705 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 89.7734 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -65.1835 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -22.621 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.5779 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -163.6149 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 41.4282 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) 65.1835 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -41.4284 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.5782 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) -89.7734 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.6147 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.6213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951095 1.219618 -0.246830 2 1 0 -1.308044 2.146574 0.201707 3 1 0 -0.823204 1.300797 -1.324831 4 6 0 -1.429316 0.001420 0.271190 5 1 0 -1.813275 0.001745 1.291901 6 6 0 -0.953437 -1.217650 -0.246933 7 1 0 -0.825702 -1.298985 -1.324940 8 1 0 -1.312165 -2.143956 0.201529 9 6 0 0.953486 1.217769 0.246927 10 1 0 1.312212 2.144076 -0.201533 11 1 0 0.825748 1.299104 1.324935 12 6 0 1.429366 -0.001301 -0.271197 13 1 0 1.813325 -0.001625 -1.291908 14 6 0 0.951146 -1.219499 0.246823 15 1 0 0.823257 -1.300678 1.324824 16 1 0 1.308097 -2.146453 -0.201715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407497 2.149702 2.145470 0.000000 5 H 2.143423 2.458469 3.084650 1.090539 0.000000 6 C 2.437269 3.412481 2.742517 1.407495 2.143421 7 H 2.742519 3.799366 2.599784 2.145469 3.084649 8 H 3.412481 4.290531 3.799366 2.149701 2.458466 9 C 1.967544 2.445249 2.373593 2.675414 3.197758 10 H 2.445247 2.651104 2.555957 3.511470 4.072910 11 H 2.373591 2.555957 3.120947 2.807076 2.940863 12 C 2.675413 3.511470 2.807076 2.909683 3.599723 13 H 3.197755 4.072909 2.940862 3.599723 4.452899 14 C 3.132332 4.054185 3.459813 2.675413 3.197757 15 H 3.459814 4.205637 4.061918 2.807078 2.940866 16 H 4.054185 5.043513 4.205635 3.511471 4.072912 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 3.132334 3.459816 4.054186 0.000000 10 H 4.054186 4.205638 5.043513 1.089883 0.000000 11 H 3.459815 4.061920 4.205635 1.088592 1.811278 12 C 2.675415 2.807079 3.511471 1.407496 2.149702 13 H 3.197759 2.940867 4.072913 2.143422 2.458467 14 C 1.967545 2.373593 2.445250 2.437269 3.412481 15 H 2.373595 3.120948 2.555960 2.742517 3.799365 16 H 2.445252 2.555960 2.651110 3.412480 4.290531 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084650 1.090539 0.000000 14 C 2.742519 1.407496 2.143423 0.000000 15 H 2.599783 2.145468 3.084649 1.088592 0.000000 16 H 3.799366 2.149701 2.458468 1.089883 1.811278 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 0.950339 -1.218652 -0.254201 2 1 0 1.311602 -2.145291 0.191529 3 1 0 0.814230 -1.299906 -1.331190 4 6 0 1.431387 -0.000027 0.260184 5 1 0 1.823191 -0.000034 1.277909 6 6 0 0.950387 1.218617 -0.254200 7 1 0 0.814281 1.299878 -1.331189 8 1 0 1.311684 2.145241 0.191533 9 6 0 -0.950386 -1.218617 0.254201 10 1 0 -1.311681 -2.145242 -0.191531 11 1 0 -0.814278 -1.299877 1.331190 12 6 0 -1.431387 0.000027 -0.260184 13 1 0 -1.823191 0.000033 -1.277909 14 6 0 -0.950340 1.218652 0.254200 15 1 0 -0.814233 1.299906 1.331189 16 1 0 -1.311605 2.145289 -0.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147767 4.0709113 2.4592565 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.359563 0.375396 0.552865 -0.053272 -0.047609 2 H 0.359563 0.577363 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575624 -0.033089 0.005619 -0.008052 4 C 0.552865 -0.028095 -0.033089 4.831593 0.377856 0.552866 5 H -0.053272 -0.007270 0.005619 0.377856 0.616931 -0.053272 6 C -0.047609 0.005478 -0.008052 0.552866 -0.053272 5.092113 7 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 8 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 9 C 0.148781 -0.009392 -0.023416 -0.040063 -0.001121 -0.021657 10 H -0.009392 -0.000788 -0.002091 0.002173 -0.000048 0.000565 11 H -0.023416 -0.002091 0.002412 -0.007663 0.001524 -0.000150 12 C -0.040063 0.002173 -0.007663 -0.055275 -0.000547 -0.040063 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C -0.021657 0.000565 -0.000150 -0.040063 -0.001121 0.148781 15 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023416 16 H 0.000565 -0.000002 -0.000044 0.002172 -0.000048 -0.009392 7 8 9 10 11 12 1 C -0.008052 0.005478 0.148781 -0.009392 -0.023416 -0.040063 2 H -0.000122 -0.000204 -0.009392 -0.000788 -0.002091 0.002173 3 H 0.004809 -0.000122 -0.023416 -0.002091 0.002412 -0.007663 4 C -0.033089 -0.028095 -0.040063 0.002173 -0.007663 -0.055275 5 H 0.005619 -0.007270 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.375396 0.359563 -0.021657 0.000565 -0.000150 -0.040063 7 H 0.575623 -0.041723 -0.000150 -0.000044 0.000066 -0.007663 8 H -0.041723 0.577363 0.000565 -0.000002 -0.000044 0.002172 9 C -0.000150 0.000565 5.092113 0.359563 0.375396 0.552865 10 H -0.000044 -0.000002 0.359563 0.577363 -0.041723 -0.028095 11 H 0.000066 -0.000044 0.375396 -0.041723 0.575623 -0.033089 12 C -0.007663 0.002172 0.552865 -0.028095 -0.033089 4.831593 13 H 0.001524 -0.000048 -0.053272 -0.007270 0.005619 0.377856 14 C -0.023416 -0.009392 -0.047609 0.005478 -0.008052 0.552866 15 H 0.002412 -0.002091 -0.008052 -0.000122 0.004809 -0.033089 16 H -0.002091 -0.000788 0.005478 -0.000204 -0.000122 -0.028095 13 14 15 16 1 C -0.001121 -0.021657 -0.000150 0.000565 2 H -0.000048 0.000565 -0.000044 -0.000002 3 H 0.001524 -0.000150 0.000066 -0.000044 4 C -0.000547 -0.040063 -0.007663 0.002172 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 0.148781 -0.023416 -0.009392 7 H 0.001524 -0.023416 0.002412 -0.002091 8 H -0.000048 -0.009392 -0.002091 -0.000788 9 C -0.053272 -0.047609 -0.008052 0.005478 10 H -0.007270 0.005478 -0.000122 -0.000204 11 H 0.005619 -0.008052 0.004809 -0.000122 12 C 0.377856 0.552866 -0.033089 -0.028095 13 H 0.616931 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092114 0.375396 0.359563 15 H 0.005619 0.375396 0.575624 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150900 4 C -0.045885 5 H 0.114868 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 H 0.114868 14 C -0.330029 15 H 0.150900 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068983 6 C -0.034491 9 C -0.034491 12 C 0.068984 14 C -0.034492 Electronic spatial extent (au): = 571.0624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0142 YYYY= -319.8182 ZZZZ= -91.2958 XXXY= 0.0009 XXXZ= 10.2054 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1123 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306277065211D+02 E-N=-1.003390560873D+03 KE= 2.321956821799D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C6H10|SI211|11-Mar- 2014|0||# opt=(calcfc,ts,modredundant,noeigen) rb3lyp/6-31g(d) geom=co nnectivity||Berny Chair Redundant 631||0,1|C,-0.9510952159,1.219618011 2,-0.246829862|H,-1.3080443524,2.1465735938,0.2017074951|H,-0.82320381 33,1.3007971119,-1.3248313509|C,-1.4293164086,0.0014198065,0.271190446 9|H,-1.8132752687,0.0017447174,1.2919010088|C,-0.9534371445,-1.2176498 769,-0.2469326236|H,-0.825701532,-1.2989854432,-1.3249404281|H,-1.3121 645386,-2.1439556067,0.2015287751|C,0.9534859903,1.2177689558,0.246927 1804|H,1.3122116377,2.1440758693,-0.2015332632|H,0.8257483888,1.299103 5824,1.3249348884|C,1.4293661984,-0.0013008388,-0.2711968995|H,1.81332 47583,-0.0016246592,-1.2919076047|C,0.9511457218,-1.2194987017,0.24682 25483|H,0.8232567027,-1.3006783085,1.3248241805|H,1.308096876,-2.14645 32133,-0.2017154914||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983 |RMSD=5.019e-009|RMSF=1.186e-005|Dipole=0.0000003,0.0000011,0.|Quadrup ole=-3.2150933,1.9222743,1.2928191,0.0049829,-1.207429,0.0011855|PG=C0 1 [X(C6H10)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 14:57:20 2014.