Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/Gau-7132.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 7157. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=chair_optfreq_berny_part_b.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.01812 0.45184 1.00296 H 1.93943 1.00019 1.01355 H 1.07887 -0.62039 1.00018 C -0.20982 1.10065 0.99318 C -1.43704 0.45169 0.97933 H -0.20983 2.17623 0.99656 H -2.35876 0.99952 0.97218 H -1.49798 -0.62053 0.97538 C -1.22068 0.54237 -1.20812 H -2.14209 -0.00593 -1.20816 H -1.28134 1.61461 -1.20808 C 0.00725 -0.10653 -1.20813 C 1.23459 0.54236 -1.20809 H 0.00716 -1.18211 -1.20818 H 2.1563 -0.00553 -1.2081 H 1.29563 1.61459 -1.20804 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C5 Dist= 4.43D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.46D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2235 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.3434 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.3581 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3888 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5179 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3904 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 84.5684 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.0917 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 91.8661 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 93.443 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 124.2808 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.8494 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8698 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 121.4067 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 121.1235 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 84.475 calculate D2E/DX2 analytically ! ! A13 A(4,5,10) 111.5028 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 117.4698 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 93.259 calculate D2E/DX2 analytically ! ! A16 A(7,5,10) 80.4982 calculate D2E/DX2 analytically ! ! A17 A(8,5,9) 92.4685 calculate D2E/DX2 analytically ! ! A18 A(5,9,11) 92.0377 calculate D2E/DX2 analytically ! ! A19 A(5,9,12) 93.8818 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 117.5179 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 121.3904 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 121.0917 calculate D2E/DX2 analytically ! ! A23 A(8,10,9) 84.1755 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 124.2808 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 117.8494 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 117.8698 calculate D2E/DX2 analytically ! ! A27 A(1,13,12) 83.969 calculate D2E/DX2 analytically ! ! A28 A(1,13,15) 93.606 calculate D2E/DX2 analytically ! ! A29 A(1,13,16) 92.6445 calculate D2E/DX2 analytically ! ! A30 A(12,13,15) 121.4067 calculate D2E/DX2 analytically ! ! A31 A(12,13,16) 121.1235 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 117.4698 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 94.2654 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -85.7346 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.0971 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 61.6784 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.0706 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 65.4346 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -55.7899 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -173.5389 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -55.8693 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.0938 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 65.1572 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -89.5497 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,10) -88.1286 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,7) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,8) -180.0 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,9) 90.4502 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,10) 91.8713 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,11) -65.4464 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,12) 55.9085 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 55.8109 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.1659 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,11) 173.5154 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,12) -65.1296 calculate D2E/DX2 analytically ! ! D30 D(9,8,10,5) -52.7928 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,8) -111.44 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,8) 68.56 calculate D2E/DX2 analytically ! ! D33 D(5,9,12,13) -94.7344 calculate D2E/DX2 analytically ! ! D34 D(5,9,12,14) 85.2656 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 179.9999 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,1) 89.4503 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,16) 0.0001 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,1) -90.5498 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) -0.0001 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.018119 0.451835 1.002963 2 1 0 1.939434 1.000189 1.013551 3 1 0 1.078870 -0.620391 1.000181 4 6 0 -0.209819 1.100653 0.993183 5 6 0 -1.437041 0.451694 0.979333 6 1 0 -0.209831 2.176234 0.996560 7 1 0 -2.358758 0.999517 0.972183 8 1 0 -1.497981 -0.620532 0.975380 9 6 0 -1.220684 0.542371 -1.208123 10 1 0 -2.142092 -0.005928 -1.208159 11 1 0 -1.281337 1.614606 -1.208080 12 6 0 0.007251 -0.106528 -1.208132 13 6 0 1.234590 0.542357 -1.208089 14 1 0 0.007162 -1.182114 -1.208176 15 1 0 2.156299 -0.005527 -1.208098 16 1 0 1.295633 1.614585 -1.208044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072205 0.000000 3 H 1.073949 1.834947 0.000000 4 C 1.388846 2.151696 2.150061 0.000000 5 C 2.455274 3.420906 2.734887 1.388313 0.000000 6 H 2.116945 2.450042 3.079265 1.075586 2.116691 7 H 3.421141 4.298391 3.800286 2.151420 1.072252 8 H 2.735232 3.800528 2.576970 2.149920 1.073964 9 C 3.147910 3.889958 3.393607 2.485815 2.200000 10 H 3.884011 4.754694 3.953343 3.131151 2.343425 11 H 3.395327 3.960620 3.929657 2.501571 2.482214 12 C 2.494507 3.145477 2.507801 2.519959 2.680037 13 C 2.223467 2.375310 2.500538 2.691396 3.454078 14 H 2.929328 3.664995 2.518120 3.178693 3.088730 15 H 2.528522 2.448310 2.532866 3.415815 4.231549 16 H 2.513475 2.393208 3.149343 2.715863 3.688420 6 7 8 9 10 6 H 0.000000 7 H 2.450132 0.000000 8 H 3.079234 1.834532 0.000000 9 C 2.924374 2.501586 2.489363 0.000000 10 H 3.654621 2.410759 2.358063 1.072205 0.000000 11 H 2.514755 2.508530 3.132137 1.073949 1.834947 12 C 3.181005 3.402222 2.701417 1.388846 2.151696 13 C 3.101030 4.227853 3.686027 2.455274 3.420906 14 H 4.023239 3.887295 2.710858 2.116945 2.450042 15 H 3.901176 5.113657 4.301113 3.421141 4.298391 16 H 2.728031 4.299567 4.191345 2.735232 3.800528 11 12 13 14 15 11 H 0.000000 12 C 2.150061 0.000000 13 C 2.734887 1.388313 0.000000 14 H 3.079265 1.075586 2.116691 0.000000 15 H 3.800286 2.151420 1.072252 2.450132 0.000000 16 H 2.576970 2.149920 1.073964 3.079234 1.834532 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 -0.349634 1.517002 -0.257184 2 1 0 -1.063626 2.113947 0.275261 3 1 0 -0.506903 1.376976 -1.310287 4 6 0 0.739140 0.944682 0.387730 5 6 0 1.698299 0.162715 -0.241519 6 1 0 0.846077 1.118755 1.443736 7 1 0 2.521602 -0.257039 0.302266 8 1 0 1.642538 -0.044435 -1.293840 9 6 0 0.355655 -1.507795 0.255172 10 1 0 1.075374 -2.096086 -0.279189 11 1 0 0.511378 -1.369972 1.308795 12 6 0 -0.738360 -0.943556 -0.387992 13 6 0 -1.705009 -0.172915 0.243763 14 1 0 -0.843430 -1.114938 -1.444626 15 1 0 -2.532139 0.240926 -0.298745 16 1 0 -1.651424 0.031071 1.296814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6503223 3.9545744 2.5201694 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0409006398 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724629. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.561926272 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0015 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. 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=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-02 7.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-12 3.13D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 300 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17859 -11.17779 -11.16371 -11.16253 -11.15373 Alpha occ. eigenvalues -- -11.15317 -1.10141 -1.02570 -0.95202 -0.87226 Alpha occ. eigenvalues -- -0.76025 -0.75900 -0.65244 -0.63865 -0.61488 Alpha occ. eigenvalues -- -0.58197 -0.54183 -0.51747 -0.50274 -0.49791 Alpha occ. eigenvalues -- -0.49032 -0.29120 -0.27055 Alpha virt. eigenvalues -- 0.12964 0.20159 0.26638 0.27273 0.27702 Alpha virt. eigenvalues -- 0.29679 0.33124 0.33584 0.36739 0.37627 Alpha virt. eigenvalues -- 0.38352 0.38666 0.42969 0.52720 0.55469 Alpha virt. eigenvalues -- 0.57589 0.61371 0.88342 0.88718 0.91714 Alpha virt. eigenvalues -- 0.95197 0.95904 1.00653 1.04718 1.05353 Alpha virt. eigenvalues -- 1.06079 1.09098 1.12806 1.13553 1.18866 Alpha virt. eigenvalues -- 1.21771 1.29542 1.30400 1.32546 1.35035 Alpha virt. eigenvalues -- 1.35621 1.37495 1.41848 1.42157 1.42823 Alpha virt. eigenvalues -- 1.48452 1.56505 1.59787 1.64572 1.73247 Alpha virt. eigenvalues -- 1.80498 1.83693 2.12508 2.21780 2.25271 Alpha virt. eigenvalues -- 2.74439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377381 0.393980 0.400993 0.474666 -0.094640 -0.037481 2 H 0.393980 0.455929 -0.020378 -0.046254 0.002395 -0.001368 3 H 0.400993 -0.020378 0.465694 -0.051906 0.001663 0.001868 4 C 0.474666 -0.046254 -0.051906 5.370749 0.456209 0.405154 5 C -0.094640 0.002395 0.001663 0.456209 5.336661 -0.039679 6 H -0.037481 -0.001368 0.001868 0.405154 -0.039679 0.453224 7 H 0.002378 -0.000045 0.000011 -0.046200 0.390631 -0.001287 8 H 0.001850 0.000007 0.001407 -0.049933 0.396441 0.001833 9 C -0.026884 0.000231 0.000758 -0.083922 0.047408 0.000338 10 H 0.000249 -0.000001 -0.000008 0.000084 -0.008941 0.000007 11 H 0.000774 -0.000008 0.000009 -0.004796 -0.013143 0.000554 12 C -0.081369 0.000018 -0.004716 -0.122471 -0.049507 0.001071 13 C 0.041754 -0.007428 -0.012134 -0.047753 -0.009143 0.000460 14 H 0.000352 0.000007 0.000517 0.001068 0.000454 0.000006 15 H -0.004591 -0.000870 -0.000135 0.000841 0.000010 0.000001 16 H -0.010118 -0.000710 0.000675 -0.001593 0.000226 0.000581 7 8 9 10 11 12 1 C 0.002378 0.001850 -0.026884 0.000249 0.000774 -0.081369 2 H -0.000045 0.000007 0.000231 -0.000001 -0.000008 0.000018 3 H 0.000011 0.001407 0.000758 -0.000008 0.000009 -0.004716 4 C -0.046200 -0.049933 -0.083922 0.000084 -0.004796 -0.122471 5 C 0.390631 0.396441 0.047408 -0.008941 -0.013143 -0.049507 6 H -0.001287 0.001833 0.000338 0.000007 0.000554 0.001071 7 H 0.451671 -0.020528 -0.005582 -0.001017 -0.000173 0.000926 8 H -0.020528 0.456072 -0.011409 -0.000842 0.000756 -0.001736 9 C -0.005582 -0.011409 5.388929 0.393894 0.400779 0.466143 10 H -0.001017 -0.000842 0.393894 0.455576 -0.020123 -0.046186 11 H -0.000173 0.000756 0.400779 -0.020123 0.464518 -0.051515 12 C 0.000926 -0.001736 0.466143 -0.046186 -0.051515 5.369800 13 C 0.000013 0.000235 -0.094377 0.002389 0.001693 0.464575 14 H 0.000001 0.000631 -0.037964 -0.001342 0.001865 0.405102 15 H 0.000000 0.000000 0.002378 -0.000044 0.000012 -0.046309 16 H 0.000000 0.000008 0.001789 0.000007 0.001411 -0.050205 13 14 15 16 1 C 0.041754 0.000352 -0.004591 -0.010118 2 H -0.007428 0.000007 -0.000870 -0.000710 3 H -0.012134 0.000517 -0.000135 0.000675 4 C -0.047753 0.001068 0.000841 -0.001593 5 C -0.009143 0.000454 0.000010 0.000226 6 H 0.000460 0.000006 0.000001 0.000581 7 H 0.000013 0.000001 0.000000 0.000000 8 H 0.000235 0.000631 0.000000 0.000008 9 C -0.094377 -0.037964 0.002378 0.001789 10 H 0.002389 -0.001342 -0.000044 0.000007 11 H 0.001693 0.001865 0.000012 0.001411 12 C 0.464575 0.405102 -0.046309 -0.050205 13 C 5.324980 -0.039214 0.390602 0.396449 14 H -0.039214 0.453197 -0.001298 0.001836 15 H 0.390602 -0.001298 0.452184 -0.020684 16 H 0.396449 0.001836 -0.020684 0.456490 Mulliken charges: 1 1 C -0.439294 2 H 0.224493 3 H 0.215680 4 C -0.253943 5 C -0.417045 6 H 0.214716 7 H 0.229201 8 H 0.225208 9 C -0.442508 10 H 0.226301 11 H 0.217388 12 C -0.253621 13 C -0.413101 14 H 0.214783 15 H 0.227903 16 H 0.223837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000879 4 C -0.039227 5 C 0.037364 9 C 0.001181 12 C -0.038838 13 C 0.038640 APT charges: 1 1 C -0.855410 2 H 0.486686 3 H 0.352899 4 C -0.493790 5 C -0.827441 6 H 0.449614 7 H 0.522591 8 H 0.364276 9 C -0.851223 10 H 0.483180 11 H 0.353238 12 C -0.493375 13 C -0.830907 14 H 0.449109 15 H 0.524825 16 H 0.365729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015826 4 C -0.044175 5 C 0.059426 9 C -0.014805 12 C -0.044267 13 C 0.059647 Electronic spatial extent (au): = 564.9014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0157 Y= -0.0222 Z= 0.0021 Tot= 0.0273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8747 YY= -44.4948 ZZ= -35.9823 XY= -5.4896 XZ= 0.5555 YZ= 1.3275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5759 YY= -5.0442 ZZ= 3.4683 XY= -5.4896 XZ= 0.5555 YZ= 1.3275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0673 YYY= 0.0896 ZZZ= 0.0110 XYY= -0.0075 XXY= -0.0759 XXZ= 0.0297 XZZ= 0.0013 YZZ= -0.0245 YYZ= 0.0130 XYZ= 0.0227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.3513 YYYY= -347.0627 ZZZZ= -91.6575 XXXY= -23.6023 XXXZ= 6.3648 YYYX= -22.6538 YYYZ= 7.7887 ZZZX= 1.0047 ZZZY= 2.7279 XXYY= -118.6504 XXZZ= -74.2441 YYZZ= -68.5848 XXYZ= 1.9303 YYXZ= -0.2908 ZZXY= -2.6604 N-N= 2.320409006398D+02 E-N=-1.002292167212D+03 KE= 2.312067261770D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.997 -6.507 65.510 -2.673 -2.428 50.209 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 -0.015283964 0.019084424 -0.025327495 2 1 -0.000559078 -0.000193911 0.013557116 3 1 0.001159499 0.002649291 0.011898420 4 6 0.007648611 -0.003697898 0.083953418 5 6 0.026086473 0.014611408 -0.037731521 6 1 -0.000282894 -0.000159614 -0.000631638 7 1 0.000313759 -0.000209599 0.008378385 8 1 -0.000527184 0.001948633 0.011627400 9 6 0.011962603 -0.017480766 0.027947057 10 1 0.000426367 0.000181227 -0.015236157 11 1 -0.001229749 -0.002659059 -0.012521574 12 6 -0.001518370 0.003668408 -0.083512875 13 6 -0.028452474 -0.016068249 0.035058535 14 1 0.000273584 0.000163428 0.000629925 15 1 -0.000417210 0.000152314 -0.007415531 16 1 0.000400027 -0.001990038 -0.010673464 ------------------------------------------------------------------- Cartesian Forces: Max 0.083953418 RMS 0.021558874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030498653 RMS 0.009281821 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06249 0.00602 0.00851 0.01143 0.01332 Eigenvalues --- 0.01561 0.01740 0.02116 0.02786 0.03203 Eigenvalues --- 0.03441 0.03805 0.04385 0.04711 0.05423 Eigenvalues --- 0.06126 0.06381 0.06518 0.06942 0.07049 Eigenvalues --- 0.07440 0.08406 0.10895 0.11806 0.14166 Eigenvalues --- 0.14764 0.14992 0.17714 0.32817 0.36571 Eigenvalues --- 0.37467 0.39030 0.39144 0.39698 0.39767 Eigenvalues --- 0.39871 0.40325 0.40394 0.40508 0.44141 Eigenvalues --- 0.48206 0.53558 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D36 R10 1 0.52588 -0.43190 -0.25671 -0.20434 -0.18102 D1 D2 R14 R3 D43 1 -0.17971 -0.16797 0.14681 -0.14561 -0.14462 RFO step: Lambda0=2.558400512D-04 Lambda=-4.97405936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.06414162 RMS(Int)= 0.00280199 Iteration 2 RMS(Cart)= 0.00232448 RMS(Int)= 0.00190520 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00190520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00190520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02617 -0.00045 0.00000 0.00070 0.00070 2.02687 R2 2.02947 -0.00261 0.00000 -0.00478 -0.00478 2.02469 R3 2.62454 -0.02229 0.00000 -0.02545 -0.02607 2.59847 R4 4.20174 0.03050 0.00000 -0.00461 -0.00489 4.19685 R5 2.62353 -0.01195 0.00000 -0.01736 -0.01757 2.60596 R6 2.03256 -0.00016 0.00000 -0.00062 -0.00062 2.03194 R7 2.02626 -0.00043 0.00000 0.00100 0.00100 2.02727 R8 2.02950 -0.00198 0.00000 -0.00524 -0.00470 2.02480 R9 4.15740 0.01304 0.00000 -0.00696 -0.00541 4.15199 R10 4.42843 0.01626 0.00000 0.11052 0.10993 4.53836 R11 4.45609 0.00561 0.00000 0.08052 0.07948 4.53557 R12 2.02617 -0.01014 0.00000 -0.01043 -0.00990 2.01627 R13 2.02947 -0.00259 0.00000 -0.00429 -0.00429 2.02518 R14 2.62454 -0.02068 0.00000 -0.02813 -0.02751 2.59703 R15 2.62353 -0.01928 0.00000 -0.01758 -0.01736 2.60617 R16 2.03256 -0.00016 0.00000 -0.00095 -0.00095 2.03161 R17 2.02626 -0.00044 0.00000 0.00039 0.00039 2.02665 R18 2.02950 -0.00196 0.00000 -0.00465 -0.00465 2.02485 A1 2.05107 -0.00050 0.00000 -0.00128 -0.00593 2.04514 A2 2.11866 -0.00217 0.00000 -0.00372 -0.00989 2.10877 A3 1.47600 0.01996 0.00000 0.13157 0.13069 1.60669 A4 2.11345 0.00267 0.00000 0.00500 0.00144 2.11489 A5 1.60337 -0.00464 0.00000 0.00044 0.00008 1.60345 A6 1.63089 -0.00219 0.00000 0.02598 0.02790 1.65879 A7 2.16911 -0.00375 0.00000 -0.02223 -0.02707 2.14204 A8 2.05686 0.00217 0.00000 0.01638 0.01682 2.07368 A9 2.05722 0.00158 0.00000 0.00584 0.00632 2.06354 A10 2.11895 -0.00329 0.00000 -0.01230 -0.01639 2.10256 A11 2.11400 0.00427 0.00000 0.01963 0.01640 2.13040 A12 1.47437 0.01857 0.00000 0.11208 0.11340 1.58776 A13 1.94609 0.01448 0.00000 0.10110 0.10154 2.04764 A14 2.05023 -0.00098 0.00000 -0.00733 -0.00864 2.04160 A15 1.62768 0.00045 0.00000 0.03159 0.03165 1.65933 A16 1.40496 0.00178 0.00000 0.02406 0.02400 1.42895 A17 1.61388 -0.00697 0.00000 -0.02396 -0.02476 1.58912 A18 1.60636 -0.00164 0.00000 0.00337 0.00279 1.60915 A19 1.63855 0.00205 0.00000 0.02714 0.02904 1.66759 A20 2.05107 -0.00142 0.00000 -0.01062 -0.01227 2.03880 A21 2.11866 -0.00138 0.00000 0.00510 0.00326 2.12193 A22 2.11345 0.00280 0.00000 0.00552 0.00369 2.11714 A23 1.46914 -0.00174 0.00000 -0.06333 -0.06255 1.40659 A24 2.16911 -0.00623 0.00000 -0.03239 -0.03697 2.13214 A25 2.05686 0.00339 0.00000 0.02127 0.02067 2.07753 A26 2.05722 0.00284 0.00000 0.01112 0.01050 2.06772 A27 1.46554 0.01783 0.00000 0.11859 0.12068 1.58622 A28 1.63373 0.00145 0.00000 0.03431 0.03331 1.66704 A29 1.61695 -0.00514 0.00000 -0.00471 -0.00487 1.61208 A30 2.11895 -0.00194 0.00000 -0.00635 -0.01236 2.10659 A31 2.11400 0.00197 0.00000 0.00567 0.00063 2.11463 A32 2.05023 -0.00002 0.00000 0.00068 -0.00153 2.04870 D1 3.14159 -0.00254 0.00000 0.00960 0.00965 -3.13195 D2 0.00000 0.00894 0.00000 0.10673 0.10656 0.10656 D3 0.00000 -0.01807 0.00000 -0.17714 -0.17689 -0.17689 D4 3.14159 -0.00659 0.00000 -0.08001 -0.07997 3.06162 D5 1.64524 -0.02456 0.00000 -0.16027 -0.15953 1.48571 D6 -1.49635 -0.01308 0.00000 -0.06314 -0.06261 -1.55896 D7 -3.09093 -0.00198 0.00000 -0.01778 -0.01664 -3.10757 D8 1.07649 -0.00007 0.00000 -0.00962 -0.01203 1.06446 D9 -0.97862 0.00032 0.00000 -0.01277 -0.01299 -0.99160 D10 1.14205 -0.00164 0.00000 -0.01478 -0.01350 1.12855 D11 -0.97372 0.00027 0.00000 -0.00662 -0.00889 -0.98261 D12 -3.02882 0.00066 0.00000 -0.00978 -0.00985 -3.03867 D13 -0.97510 -0.00374 0.00000 -0.02179 -0.01729 -0.99239 D14 -3.09087 -0.00183 0.00000 -0.01362 -0.01268 -3.10355 D15 1.13721 -0.00144 0.00000 -0.01678 -0.01364 1.12357 D16 3.14159 -0.00068 0.00000 0.00279 0.00257 -3.13902 D17 0.00000 0.01409 0.00000 0.14708 0.14765 0.14765 D18 -1.56294 0.01147 0.00000 0.10939 0.10753 -1.45540 D19 -1.53813 0.00920 0.00000 0.09067 0.08950 -1.44864 D20 0.00000 -0.01217 0.00000 -0.09435 -0.09381 -0.09381 D21 -3.14159 0.00260 0.00000 0.04993 0.05127 -3.09032 D22 1.57865 -0.00001 0.00000 0.01225 0.01115 1.58980 D23 1.60346 -0.00228 0.00000 -0.00648 -0.00688 1.59657 D24 -1.14226 0.00318 0.00000 0.02719 0.02492 -1.11734 D25 0.97579 0.00600 0.00000 0.03534 0.03171 1.00749 D26 0.97408 -0.00002 0.00000 0.01323 0.01529 0.98937 D27 3.09213 0.00281 0.00000 0.02138 0.02208 3.11420 D28 3.02842 -0.00157 0.00000 0.00627 0.00647 3.03489 D29 -1.13673 0.00125 0.00000 0.01442 0.01326 -1.12347 D30 -0.92141 -0.00158 0.00000 -0.00242 -0.00324 -0.92465 D31 -1.94500 0.00019 0.00000 -0.03795 -0.03721 -1.98221 D32 1.19660 0.00599 0.00000 0.07052 0.07206 1.26865 D33 -1.65343 0.01928 0.00000 0.15437 0.15407 -1.49935 D34 1.48817 0.00489 0.00000 0.03644 0.03677 1.52494 D35 3.14159 0.01293 0.00000 0.06321 0.06161 -3.07999 D36 0.00000 -0.00146 0.00000 -0.05472 -0.05570 -0.05570 D37 0.00000 0.01894 0.00000 0.17556 0.17576 0.17576 D38 3.14159 0.00454 0.00000 0.05762 0.05846 -3.08313 D39 1.56120 -0.01410 0.00000 -0.11739 -0.11497 1.44623 D40 3.14159 -0.00134 0.00000 -0.00413 -0.00334 3.13825 D41 0.00000 -0.01864 0.00000 -0.18295 -0.18216 -0.18216 D42 -1.58039 0.00029 0.00000 0.00057 0.00170 -1.57869 D43 0.00000 0.01305 0.00000 0.11383 0.11333 0.11333 D44 -3.14159 -0.00424 0.00000 -0.06500 -0.06549 3.07610 Item Value Threshold Converged? Maximum Force 0.030499 0.000450 NO RMS Force 0.009282 0.000300 NO Maximum Displacement 0.231823 0.001800 NO RMS Displacement 0.064008 0.001200 NO Predicted change in Energy=-3.324876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031839 0.488965 1.028031 2 1 0 1.949260 1.034256 1.134861 3 1 0 1.092106 -0.580408 1.055470 4 6 0 -0.181173 1.134926 1.073884 5 6 0 -1.384126 0.471769 0.952204 6 1 0 -0.194862 2.209138 1.119235 7 1 0 -2.309778 1.012631 0.990938 8 1 0 -1.446047 -0.597911 0.947917 9 6 0 -1.227284 0.511801 -1.238964 10 1 0 -2.154803 -0.014671 -1.269755 11 1 0 -1.277777 1.581991 -1.264228 12 6 0 -0.023083 -0.147806 -1.297997 13 6 0 1.182250 0.513233 -1.187613 14 1 0 -0.017625 -1.222541 -1.324800 15 1 0 2.108413 -0.025508 -1.233941 16 1 0 1.232505 1.583159 -1.216813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072574 0.000000 3 H 1.071421 1.829796 0.000000 4 C 1.375051 2.133681 2.136340 0.000000 5 C 2.417216 3.385442 2.692483 1.379014 0.000000 6 H 2.114736 2.444964 3.072770 1.075256 2.112037 7 H 3.382604 4.261524 3.756961 2.133729 1.072783 8 H 2.706961 3.771873 2.540491 2.149070 1.071479 9 C 3.200535 3.999804 3.440482 2.613791 2.197138 10 H 3.960829 4.870910 4.033503 3.272528 2.401597 11 H 3.432708 4.058252 3.958953 2.620912 2.481224 12 C 2.632251 3.347567 2.639999 2.701151 2.701799 13 C 2.220877 2.500731 2.497118 2.712894 3.341680 14 H 3.092966 3.874493 2.703612 3.367207 3.150040 15 H 2.557384 2.599933 2.565579 3.451792 4.150221 16 H 2.505365 2.519008 3.140701 2.728863 3.575832 6 7 8 9 10 6 H 0.000000 7 H 2.433302 0.000000 8 H 3.078041 1.828039 0.000000 9 C 3.083497 2.528851 2.462066 0.000000 10 H 3.807095 2.487991 2.400120 1.066965 0.000000 11 H 2.692010 2.544597 3.110286 1.071678 1.821685 12 C 3.380489 3.437269 2.696582 1.374288 2.136061 13 C 3.177119 4.146052 3.564138 2.410082 3.379550 14 H 4.216768 3.951278 2.756047 2.116267 2.455506 15 H 3.979467 5.054526 4.209790 3.378698 4.263380 16 H 2.808264 4.212771 4.076489 2.683069 3.745627 11 12 13 14 15 11 H 0.000000 12 C 2.137194 0.000000 13 C 2.683253 1.379125 0.000000 14 H 3.075231 1.075082 2.114576 0.000000 15 H 3.748500 2.135962 1.072457 2.441552 0.000000 16 H 2.510730 2.139937 1.071504 3.073505 1.831753 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 0.281644 1.558596 -0.265029 2 1 0 -0.045706 2.445920 0.240851 3 1 0 0.071379 1.487043 -1.313176 4 6 0 1.119229 0.662013 0.355742 5 6 0 1.572929 -0.484808 -0.261217 6 1 0 1.362971 0.812512 1.392137 7 1 0 2.224012 -1.160833 0.258347 8 1 0 1.405580 -0.674875 -1.302339 9 6 0 -0.275118 -1.547185 0.271223 10 1 0 0.122728 -2.398917 -0.233439 11 1 0 -0.068433 -1.466248 1.319662 12 6 0 -1.120925 -0.666837 -0.359861 13 6 0 -1.585467 0.475511 0.257576 14 1 0 -1.345183 -0.814080 -1.400932 15 1 0 -2.242567 1.148079 -0.258212 16 1 0 -1.438536 0.637655 1.306499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497444 3.9258563 2.4675506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0470321093 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980312 0.010344 -0.012271 0.196800 Ang= 22.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724629. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.595272549 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0014 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 0.001072276 0.011542957 -0.025594022 2 1 0.000182756 -0.001437503 0.007033564 3 1 0.000518829 0.000756226 0.008348188 4 6 -0.001358628 -0.005383797 0.047614978 5 6 0.009603143 0.013085680 -0.030213413 6 1 0.000242890 -0.000122308 -0.000076190 7 1 -0.000784791 -0.001457518 0.005361491 8 1 0.000500415 0.000484520 0.010411943 9 6 -0.000420754 -0.008613789 0.028838439 10 1 -0.003647319 -0.001558399 -0.012781102 11 1 -0.000277985 -0.000818675 -0.009404586 12 6 0.003027948 0.004652944 -0.045405855 13 6 -0.009992671 -0.012217095 0.028170686 14 1 -0.000392440 0.000095624 0.000154680 15 1 0.000846781 0.001580747 -0.004553465 16 1 0.000879549 -0.000589613 -0.007905337 ------------------------------------------------------------------- Cartesian Forces: Max 0.047614978 RMS 0.013634823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011880127 RMS 0.004185002 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.06214 0.00847 0.01086 0.01264 0.01331 Eigenvalues --- 0.01559 0.01770 0.02113 0.02781 0.03190 Eigenvalues --- 0.03431 0.03789 0.04375 0.04691 0.05401 Eigenvalues --- 0.06116 0.06360 0.06488 0.06918 0.07021 Eigenvalues --- 0.07364 0.08362 0.10861 0.10954 0.14107 Eigenvalues --- 0.14652 0.14877 0.17558 0.32764 0.36527 Eigenvalues --- 0.37447 0.39030 0.39137 0.39697 0.39766 Eigenvalues --- 0.39869 0.40324 0.40393 0.40508 0.44080 Eigenvalues --- 0.48213 0.53633 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D36 R10 1 0.52236 -0.44166 -0.25690 -0.20740 -0.18040 D1 D2 R14 R3 R15 1 -0.17625 -0.16126 0.14398 -0.14335 -0.14222 RFO step: Lambda0=6.184609027D-05 Lambda=-2.42235440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.04234064 RMS(Int)= 0.00247132 Iteration 2 RMS(Cart)= 0.00190503 RMS(Int)= 0.00182051 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00182051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00182051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02687 0.00013 0.00000 0.00122 0.00122 2.02809 R2 2.02469 -0.00051 0.00000 -0.00048 -0.00048 2.02421 R3 2.59847 -0.00230 0.00000 0.00881 0.00879 2.60726 R4 4.19685 0.00902 0.00000 -0.10906 -0.10926 4.08759 R5 2.60596 -0.00139 0.00000 -0.00106 -0.00120 2.60475 R6 2.03194 -0.00013 0.00000 -0.00083 -0.00083 2.03111 R7 2.02727 0.00014 0.00000 0.00126 0.00126 2.02852 R8 2.02480 -0.00063 0.00000 -0.00204 -0.00232 2.02248 R9 4.15199 0.00234 0.00000 -0.08336 -0.08233 4.06966 R10 4.53836 0.00785 0.00000 0.08429 0.08299 4.62136 R11 4.53557 0.00448 0.00000 0.10942 0.10976 4.64533 R12 2.01627 -0.00171 0.00000 0.00197 0.00276 2.01903 R13 2.02518 -0.00058 0.00000 -0.00076 -0.00076 2.02442 R14 2.59703 -0.00165 0.00000 0.00341 0.00343 2.60045 R15 2.60617 -0.00360 0.00000 0.00552 0.00566 2.61183 R16 2.03161 -0.00010 0.00000 -0.00048 -0.00048 2.03114 R17 2.02665 0.00013 0.00000 0.00114 0.00114 2.02779 R18 2.02485 -0.00033 0.00000 -0.00055 -0.00055 2.02430 A1 2.04514 -0.00089 0.00000 -0.00908 -0.01346 2.03169 A2 2.10877 -0.00053 0.00000 -0.00644 -0.01188 2.09689 A3 1.60669 0.00896 0.00000 0.09183 0.09118 1.69786 A4 2.11489 -0.00012 0.00000 -0.01245 -0.01634 2.09855 A5 1.60345 -0.00111 0.00000 0.01902 0.01904 1.62249 A6 1.65879 0.00067 0.00000 0.04349 0.04480 1.70359 A7 2.14204 -0.00136 0.00000 -0.02327 -0.02782 2.11422 A8 2.07368 0.00040 0.00000 0.00772 0.00801 2.08169 A9 2.06354 0.00043 0.00000 0.00766 0.00786 2.07140 A10 2.10256 -0.00064 0.00000 -0.00305 -0.00697 2.09559 A11 2.13040 0.00038 0.00000 -0.00801 -0.01245 2.11794 A12 1.58776 0.00896 0.00000 0.09017 0.09143 1.67920 A13 2.04764 0.00776 0.00000 0.08337 0.08323 2.13087 A14 2.04160 -0.00091 0.00000 -0.00803 -0.01032 2.03128 A15 1.65933 0.00139 0.00000 0.03792 0.03698 1.69631 A16 1.42895 0.00123 0.00000 0.02769 0.02722 1.45617 A17 1.58912 -0.00224 0.00000 0.00550 0.00562 1.59474 A18 1.60915 -0.00006 0.00000 0.01630 0.01605 1.62520 A19 1.66759 0.00195 0.00000 0.03619 0.03728 1.70487 A20 2.03880 -0.00074 0.00000 -0.00591 -0.00959 2.02921 A21 2.12193 -0.00009 0.00000 -0.00076 -0.00495 2.11697 A22 2.11714 0.00023 0.00000 -0.00860 -0.01189 2.10525 A23 1.40659 -0.00299 0.00000 -0.08534 -0.08404 1.32255 A24 2.13214 -0.00163 0.00000 -0.01985 -0.02423 2.10791 A25 2.07753 0.00026 0.00000 0.00499 0.00508 2.08261 A26 2.06772 0.00060 0.00000 0.00509 0.00520 2.07291 A27 1.58622 0.00843 0.00000 0.09391 0.09494 1.68116 A28 1.66704 0.00168 0.00000 0.03892 0.03823 1.70527 A29 1.61208 -0.00121 0.00000 0.01486 0.01540 1.62748 A30 2.10659 -0.00044 0.00000 -0.00615 -0.01125 2.09534 A31 2.11463 -0.00044 0.00000 -0.01139 -0.01651 2.09813 A32 2.04870 -0.00071 0.00000 -0.00851 -0.01124 2.03746 D1 -3.13195 -0.00104 0.00000 0.00121 0.00092 -3.13103 D2 0.10656 0.00550 0.00000 0.09779 0.09708 0.20364 D3 -0.17689 -0.01097 0.00000 -0.17942 -0.17856 -0.35545 D4 3.06162 -0.00443 0.00000 -0.08284 -0.08240 2.97922 D5 1.48571 -0.01188 0.00000 -0.13204 -0.13172 1.35400 D6 -1.55896 -0.00534 0.00000 -0.03546 -0.03556 -1.59452 D7 -3.10757 -0.00044 0.00000 -0.01357 -0.01297 -3.12053 D8 1.06446 -0.00116 0.00000 -0.02177 -0.02352 1.04094 D9 -0.99160 -0.00045 0.00000 -0.01892 -0.01898 -1.01058 D10 1.12855 0.00001 0.00000 -0.01064 -0.00971 1.11884 D11 -0.98261 -0.00070 0.00000 -0.01884 -0.02026 -1.00287 D12 -3.03867 0.00001 0.00000 -0.01599 -0.01572 -3.05439 D13 -0.99239 0.00020 0.00000 -0.00445 -0.00134 -0.99373 D14 -3.10355 -0.00051 0.00000 -0.01265 -0.01189 -3.11544 D15 1.12357 0.00020 0.00000 -0.00980 -0.00735 1.11622 D16 -3.13902 -0.00038 0.00000 0.00817 0.00777 -3.13125 D17 0.14765 0.00949 0.00000 0.16834 0.16737 0.31502 D18 -1.45540 0.00650 0.00000 0.10558 0.10499 -1.35041 D19 -1.44864 0.00593 0.00000 0.09698 0.09672 -1.35191 D20 -0.09381 -0.00688 0.00000 -0.08787 -0.08782 -0.18162 D21 -3.09032 0.00299 0.00000 0.07231 0.07179 -3.01853 D22 1.58980 0.00000 0.00000 0.00955 0.00941 1.59922 D23 1.59657 -0.00057 0.00000 0.00095 0.00114 1.59772 D24 -1.11734 0.00051 0.00000 0.01309 0.01172 -1.10561 D25 1.00749 0.00093 0.00000 0.01046 0.00699 1.01448 D26 0.98937 0.00098 0.00000 0.02298 0.02468 1.01405 D27 3.11420 0.00140 0.00000 0.02035 0.01994 3.13414 D28 3.03489 -0.00010 0.00000 0.01802 0.01790 3.05279 D29 -1.12347 0.00033 0.00000 0.01539 0.01317 -1.11030 D30 -0.92465 -0.00023 0.00000 0.01377 0.01364 -0.91101 D31 -1.98221 -0.00156 0.00000 -0.06320 -0.06351 -2.04572 D32 1.26865 0.00459 0.00000 0.09369 0.09380 1.36246 D33 -1.49935 0.01014 0.00000 0.13296 0.13282 -1.36653 D34 1.52494 0.00248 0.00000 0.03487 0.03531 1.56025 D35 -3.07999 0.00483 0.00000 0.00962 0.00866 -3.07133 D36 -0.05570 -0.00283 0.00000 -0.08847 -0.08885 -0.14455 D37 0.17576 0.01131 0.00000 0.17332 0.17260 0.34836 D38 -3.08313 0.00365 0.00000 0.07524 0.07509 -3.00805 D39 1.44623 -0.00752 0.00000 -0.10336 -0.10276 1.34348 D40 3.13825 -0.00054 0.00000 -0.00217 -0.00220 3.13605 D41 -0.18216 -0.01119 0.00000 -0.17713 -0.17603 -0.35819 D42 -1.57869 0.00012 0.00000 -0.00580 -0.00578 -1.58448 D43 0.11333 0.00709 0.00000 0.09539 0.09477 0.20810 D44 3.07610 -0.00356 0.00000 -0.07957 -0.07905 2.99705 Item Value Threshold Converged? Maximum Force 0.011880 0.000450 NO RMS Force 0.004185 0.000300 NO Maximum Displacement 0.166936 0.001800 NO RMS Displacement 0.042308 0.001200 NO Predicted change in Energy=-1.605718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046047 0.514044 1.014036 2 1 0 1.960482 1.047225 1.191020 3 1 0 1.096056 -0.553698 1.083492 4 6 0 -0.166826 1.161708 1.128273 5 6 0 -1.354052 0.493835 0.917651 6 1 0 -0.184880 2.233443 1.207574 7 1 0 -2.287655 1.016904 1.001759 8 1 0 -1.403747 -0.574963 0.942987 9 6 0 -1.240422 0.489204 -1.232916 10 1 0 -2.170400 -0.028180 -1.327705 11 1 0 -1.283844 1.557749 -1.295842 12 6 0 -0.039357 -0.171751 -1.352232 13 6 0 1.155965 0.490806 -1.146106 14 1 0 -0.032608 -1.244994 -1.410220 15 1 0 2.085709 -0.037153 -1.237179 16 1 0 1.199348 1.558843 -1.216163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073217 0.000000 3 H 1.071167 1.822567 0.000000 4 C 1.379702 2.131310 2.130609 0.000000 5 C 2.402119 3.371514 2.669805 1.378377 0.000000 6 H 2.123434 2.451524 3.069911 1.074817 2.115953 7 H 3.371437 4.252459 3.731350 2.129529 1.073448 8 H 2.681880 3.743134 2.503839 2.140171 1.070252 9 C 3.205831 4.053719 3.451452 2.679568 2.153572 10 H 4.015382 4.956274 4.093870 3.385554 2.445516 11 H 3.442854 4.119559 3.972828 2.698317 2.456908 12 C 2.692144 3.457367 2.714368 2.819089 2.706251 13 C 2.163062 2.533576 2.462861 2.715269 3.249506 14 H 3.183509 3.999140 2.823184 3.500597 3.191978 15 H 2.540213 2.662274 2.575217 3.479445 4.093555 16 H 2.467568 2.575967 3.124406 2.742358 3.493889 6 7 8 9 10 6 H 0.000000 7 H 2.438030 0.000000 8 H 3.072912 1.821753 0.000000 9 C 3.180021 2.523675 2.427690 0.000000 10 H 3.935082 2.555846 2.458204 1.068424 0.000000 11 H 2.816270 2.564980 3.094380 1.071276 1.817187 12 C 3.515500 3.465403 2.700402 1.376102 2.136015 13 C 3.220941 4.092508 3.471642 2.397959 3.371502 14 H 4.356095 4.002382 2.804736 2.120778 2.461220 15 H 4.035839 5.024956 4.149538 3.367524 4.257081 16 H 2.871528 4.167981 3.998895 2.663999 3.726431 11 12 13 14 15 11 H 0.000000 12 C 2.131454 0.000000 13 C 2.667106 1.382122 0.000000 14 H 3.071489 1.074830 2.120251 0.000000 15 H 3.728409 2.132430 1.073060 2.444604 0.000000 16 H 2.484470 2.132571 1.071212 3.068694 1.825727 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 0.846371 1.338838 -0.265319 2 1 0 0.969182 2.293754 0.208862 3 1 0 0.634359 1.352033 -1.315213 4 6 0 1.354476 0.200873 0.326662 5 6 0 1.219308 -1.034149 -0.270308 6 1 0 1.702264 0.247483 1.342587 7 1 0 1.612953 -1.909692 0.210064 8 1 0 0.984705 -1.127169 -1.310379 9 6 0 -0.842830 -1.331841 0.274521 10 1 0 -0.880714 -2.285646 -0.205429 11 1 0 -0.625715 -1.337298 1.323551 12 6 0 -1.356778 -0.207032 -0.329066 13 6 0 -1.228790 1.034830 0.263945 14 1 0 -1.682528 -0.260745 -1.351935 15 1 0 -1.629511 1.905040 -0.219393 16 1 0 -1.035539 1.113122 1.314668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783079 3.8921858 2.4468268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7252976041 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980366 0.002460 -0.012481 0.196777 Ang= 22.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610925390 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001869762 0.007762778 -0.018441950 2 1 0.000846363 -0.001362899 0.002631679 3 1 0.000763859 0.000135983 0.005273888 4 6 -0.001841495 -0.007878886 0.023393257 5 6 0.002947751 0.010274843 -0.018568872 6 1 0.000475558 -0.000023886 -0.000001468 7 1 -0.001029958 -0.001539597 0.002834327 8 1 -0.000007228 -0.000405237 0.007799099 9 6 -0.001011881 -0.005493160 0.019610364 10 1 -0.002959938 -0.001109132 -0.008439449 11 1 -0.000436607 -0.000240806 -0.005981800 12 6 0.001799346 0.006455351 -0.021607789 13 6 -0.003737076 -0.008245218 0.018967987 14 1 -0.000469712 -0.000005008 0.000089606 15 1 0.001281505 0.001768161 -0.002378886 16 1 0.001509749 -0.000093287 -0.005179991 ------------------------------------------------------------------- Cartesian Forces: Max 0.023393257 RMS 0.008052644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006001364 RMS 0.002022027 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06187 0.00844 0.01123 0.01323 0.01545 Eigenvalues --- 0.01591 0.01709 0.02103 0.02772 0.03151 Eigenvalues --- 0.03407 0.03746 0.04363 0.04645 0.05332 Eigenvalues --- 0.06083 0.06313 0.06429 0.06853 0.06945 Eigenvalues --- 0.07230 0.08197 0.10724 0.10794 0.14119 Eigenvalues --- 0.14438 0.14592 0.17187 0.32626 0.36386 Eigenvalues --- 0.37409 0.39029 0.39116 0.39694 0.39765 Eigenvalues --- 0.39866 0.40324 0.40392 0.40511 0.43964 Eigenvalues --- 0.48199 0.53688 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D36 R10 1 -0.52870 0.44412 0.25449 0.20341 0.18384 D1 D2 R15 R5 R14 1 0.17276 0.15836 0.14548 -0.14396 -0.14224 RFO step: Lambda0=2.342441258D-06 Lambda=-1.09270006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.02844510 RMS(Int)= 0.00197692 Iteration 2 RMS(Cart)= 0.00147830 RMS(Int)= 0.00155046 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00155046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02809 0.00048 0.00000 0.00228 0.00228 2.03037 R2 2.02421 0.00024 0.00000 0.00271 0.00271 2.02692 R3 2.60726 0.00119 0.00000 0.01046 0.01065 2.61791 R4 4.08759 -0.00015 0.00000 -0.13103 -0.13075 3.95685 R5 2.60475 0.00064 0.00000 0.00525 0.00518 2.60993 R6 2.03111 -0.00003 0.00000 0.00038 0.00038 2.03149 R7 2.02852 0.00037 0.00000 0.00155 0.00155 2.03007 R8 2.02248 0.00016 0.00000 0.00081 0.00025 2.02273 R9 4.06966 -0.00081 0.00000 -0.11068 -0.11069 3.95897 R10 4.62136 0.00309 0.00000 0.06580 0.06449 4.68585 R11 4.64533 0.00352 0.00000 0.13699 0.13801 4.78334 R12 2.01903 0.00063 0.00000 0.00591 0.00653 2.02556 R13 2.02442 0.00013 0.00000 0.00156 0.00156 2.02598 R14 2.60045 0.00091 0.00000 0.00917 0.00898 2.60944 R15 2.61183 0.00021 0.00000 0.00475 0.00481 2.61665 R16 2.03114 0.00000 0.00000 0.00086 0.00086 2.03200 R17 2.02779 0.00044 0.00000 0.00233 0.00233 2.03012 R18 2.02430 0.00031 0.00000 0.00263 0.00263 2.02692 A1 2.03169 -0.00102 0.00000 -0.02147 -0.02409 2.00759 A2 2.09689 0.00047 0.00000 -0.00373 -0.00635 2.09053 A3 1.69786 0.00285 0.00000 0.04567 0.04533 1.74320 A4 2.09855 -0.00105 0.00000 -0.01812 -0.02113 2.07742 A5 1.62249 0.00060 0.00000 0.03358 0.03392 1.65641 A6 1.70359 0.00100 0.00000 0.04194 0.04224 1.74583 A7 2.11422 0.00041 0.00000 -0.00980 -0.01341 2.10081 A8 2.08169 -0.00083 0.00000 -0.00638 -0.00648 2.07520 A9 2.07140 -0.00014 0.00000 0.00062 0.00039 2.07179 A10 2.09559 0.00076 0.00000 0.00173 -0.00189 2.09370 A11 2.11794 -0.00110 0.00000 -0.02631 -0.03055 2.08739 A12 1.67920 0.00321 0.00000 0.06777 0.06829 1.74749 A13 2.13087 0.00300 0.00000 0.06036 0.05915 2.19002 A14 2.03128 -0.00104 0.00000 -0.01748 -0.02092 2.01036 A15 1.69631 0.00112 0.00000 0.03458 0.03375 1.73005 A16 1.45617 0.00073 0.00000 0.03234 0.03229 1.48846 A17 1.59474 0.00018 0.00000 0.03804 0.03855 1.63329 A18 1.62520 0.00069 0.00000 0.02834 0.02846 1.65366 A19 1.70487 0.00114 0.00000 0.03484 0.03490 1.73977 A20 2.02921 -0.00050 0.00000 -0.01172 -0.01684 2.01236 A21 2.11697 0.00019 0.00000 -0.01495 -0.01990 2.09708 A22 2.10525 -0.00071 0.00000 -0.01477 -0.01845 2.08680 A23 1.32255 -0.00184 0.00000 -0.07860 -0.07842 1.24414 A24 2.10791 0.00052 0.00000 -0.00157 -0.00501 2.10290 A25 2.08261 -0.00093 0.00000 -0.01039 -0.01003 2.07258 A26 2.07291 -0.00025 0.00000 -0.00271 -0.00245 2.07047 A27 1.68116 0.00323 0.00000 0.06569 0.06555 1.74671 A28 1.70527 0.00104 0.00000 0.03281 0.03248 1.73775 A29 1.62748 0.00065 0.00000 0.03025 0.03081 1.65829 A30 2.09534 0.00052 0.00000 -0.00293 -0.00608 2.08926 A31 2.09813 -0.00109 0.00000 -0.01702 -0.02086 2.07727 A32 2.03746 -0.00116 0.00000 -0.02472 -0.02709 2.01037 D1 -3.13103 -0.00068 0.00000 -0.02239 -0.02264 3.12952 D2 0.20364 0.00269 0.00000 0.07111 0.07052 0.27416 D3 -0.35545 -0.00591 0.00000 -0.16301 -0.16207 -0.51752 D4 2.97922 -0.00254 0.00000 -0.06951 -0.06891 2.91031 D5 1.35400 -0.00482 0.00000 -0.10192 -0.10197 1.25203 D6 -1.59452 -0.00145 0.00000 -0.00842 -0.00881 -1.60333 D7 -3.12053 0.00022 0.00000 -0.00150 -0.00116 -3.12170 D8 1.04094 -0.00128 0.00000 -0.02037 -0.02112 1.01981 D9 -1.01058 -0.00036 0.00000 -0.00513 -0.00492 -1.01550 D10 1.11884 0.00080 0.00000 0.00897 0.00964 1.12848 D11 -1.00287 -0.00070 0.00000 -0.00990 -0.01032 -1.01319 D12 -3.05439 0.00022 0.00000 0.00533 0.00588 -3.04851 D13 -0.99373 0.00161 0.00000 0.01524 0.01652 -0.97721 D14 -3.11544 0.00012 0.00000 -0.00363 -0.00343 -3.11888 D15 1.11622 0.00104 0.00000 0.01160 0.01277 1.12899 D16 -3.13125 -0.00008 0.00000 0.00748 0.00780 -3.12345 D17 0.31502 0.00543 0.00000 0.17313 0.17145 0.48647 D18 -1.35041 0.00340 0.00000 0.09035 0.09079 -1.25962 D19 -1.35191 0.00369 0.00000 0.09732 0.09795 -1.25397 D20 -0.18162 -0.00350 0.00000 -0.08623 -0.08592 -0.26754 D21 -3.01853 0.00200 0.00000 0.07942 0.07773 -2.94081 D22 1.59922 -0.00002 0.00000 -0.00336 -0.00292 1.59629 D23 1.59772 0.00027 0.00000 0.00362 0.00423 1.60194 D24 -1.10561 -0.00086 0.00000 -0.01566 -0.01560 -1.12121 D25 1.01448 -0.00128 0.00000 -0.02019 -0.02222 0.99226 D26 1.01405 0.00084 0.00000 0.00774 0.00892 1.02297 D27 3.13414 0.00042 0.00000 0.00321 0.00229 3.13644 D28 3.05279 -0.00008 0.00000 -0.00098 -0.00132 3.05147 D29 -1.11030 -0.00050 0.00000 -0.00551 -0.00795 -1.11825 D30 -0.91101 0.00056 0.00000 0.04392 0.04388 -0.86713 D31 -2.04572 -0.00168 0.00000 -0.07245 -0.07258 -2.11830 D32 1.36246 0.00265 0.00000 0.10001 0.09845 1.46091 D33 -1.36653 0.00450 0.00000 0.10396 0.10421 -1.26232 D34 1.56025 0.00095 0.00000 0.02488 0.02537 1.58562 D35 -3.07133 0.00139 0.00000 -0.02373 -0.02339 -3.09472 D36 -0.14455 -0.00216 0.00000 -0.10281 -0.10224 -0.24679 D37 0.34836 0.00586 0.00000 0.15573 0.15465 0.50301 D38 -3.00805 0.00231 0.00000 0.07664 0.07581 -2.93224 D39 1.34348 -0.00351 0.00000 -0.08373 -0.08406 1.25942 D40 3.13605 -0.00015 0.00000 -0.00509 -0.00561 3.13044 D41 -0.35819 -0.00600 0.00000 -0.15553 -0.15465 -0.51284 D42 -1.58448 0.00011 0.00000 -0.00415 -0.00439 -1.58886 D43 0.20810 0.00346 0.00000 0.07449 0.07406 0.28216 D44 2.99705 -0.00239 0.00000 -0.07595 -0.07498 2.92206 Item Value Threshold Converged? Maximum Force 0.006001 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.107737 0.001800 NO RMS Displacement 0.028394 0.001200 NO Predicted change in Energy=-7.138025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055874 0.526231 0.988742 2 1 0 1.970401 1.049238 1.199664 3 1 0 1.104519 -0.538712 1.107091 4 6 0 -0.159587 1.167278 1.164464 5 6 0 -1.342012 0.511246 0.883433 6 1 0 -0.173240 2.237952 1.260030 7 1 0 -2.280126 1.020105 1.006113 8 1 0 -1.387825 -0.554906 0.966769 9 6 0 -1.254763 0.475275 -1.209437 10 1 0 -2.174609 -0.046348 -1.384717 11 1 0 -1.304208 1.540654 -1.318637 12 6 0 -0.046955 -0.171814 -1.380418 13 6 0 1.143739 0.478149 -1.102734 14 1 0 -0.041687 -1.243942 -1.462624 15 1 0 2.075776 -0.040612 -1.230386 16 1 0 1.194520 1.543228 -1.218924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074423 0.000000 3 H 1.072602 1.811052 0.000000 4 C 1.385340 2.133547 2.124066 0.000000 5 C 2.400244 3.370685 2.671694 1.381117 0.000000 6 H 2.124690 2.451914 3.060379 1.075017 2.118813 7 H 3.372404 4.255031 3.727724 2.131530 1.074265 8 H 2.672265 3.728967 2.496343 2.124516 1.070385 9 C 3.189613 4.066310 3.458422 2.704383 2.094997 10 H 4.049343 5.006040 4.147796 3.468649 2.479644 11 H 3.452975 4.160095 4.001235 2.759594 2.431095 12 C 2.704888 3.495356 2.765539 2.877895 2.696066 13 C 2.093873 2.512080 2.432872 2.704394 3.181967 14 H 3.216729 4.049068 2.900788 3.567839 3.205545 15 H 2.507197 2.665336 2.579775 3.491583 4.056360 16 H 2.434604 2.587582 3.122967 2.766855 3.452375 6 7 8 9 10 6 H 0.000000 7 H 2.446752 0.000000 8 H 3.059620 1.810638 0.000000 9 C 3.221023 2.501374 2.411401 0.000000 10 H 4.027182 2.620024 2.531235 1.071882 0.000000 11 H 2.900834 2.574461 3.101845 1.072101 1.811226 12 C 3.576995 3.478974 2.730198 1.380855 2.131355 13 C 3.227072 4.057561 3.429119 2.400876 3.371357 14 H 4.421961 4.028795 2.861610 2.119285 2.447379 15 H 4.056118 5.010083 4.133826 3.370322 4.253190 16 H 2.915240 4.159041 3.980946 2.672004 3.728978 11 12 13 14 15 11 H 0.000000 12 C 2.125335 0.000000 13 C 2.677307 1.384670 0.000000 14 H 3.060828 1.075288 2.121403 0.000000 15 H 3.732624 2.132067 1.074291 2.446546 0.000000 16 H 2.500719 2.123373 1.072601 3.058744 1.812537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034975 1.185570 -0.258801 2 1 0 1.356037 2.104713 0.195599 3 1 0 0.860082 1.238757 -1.315711 4 6 0 1.408028 -0.025609 0.300701 5 6 0 0.990355 -1.214251 -0.265128 6 1 0 1.789478 -0.038114 1.305690 7 1 0 1.269628 -2.149425 0.183763 8 1 0 0.783829 -1.256420 -1.314554 9 6 0 -1.035993 -1.182861 0.265854 10 1 0 -1.322241 -2.106372 -0.196877 11 1 0 -0.852156 -1.236605 1.320708 12 6 0 -1.405921 0.020803 -0.300810 13 6 0 -0.993317 1.217629 0.260149 14 1 0 -1.774691 0.025285 -1.310876 15 1 0 -1.279895 2.146608 -0.196986 16 1 0 -0.818830 1.263890 1.317451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6054464 3.9179293 2.4459816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9581796973 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996369 -0.001071 -0.006966 0.084845 Ang= -9.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617818185 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621591 0.002336625 -0.009283612 2 1 0.000484651 -0.000329126 0.000450739 3 1 0.000971874 -0.000131285 0.001764390 4 6 -0.000275669 -0.003091099 0.006675475 5 6 -0.000547158 0.004044244 -0.007148430 6 1 0.000237380 0.000176298 -0.000036316 7 1 -0.000550375 -0.000383297 0.000922756 8 1 -0.000910673 -0.001421740 0.003438264 9 6 -0.000005812 -0.001825908 0.008378901 10 1 -0.001692615 -0.000349036 -0.002855156 11 1 -0.000716988 0.000239580 -0.002261026 12 6 0.000231889 0.001993562 -0.006838081 13 6 0.000241302 -0.001892229 0.009114009 14 1 -0.000107859 -0.000100362 0.000036312 15 1 0.000673106 0.000565894 -0.000603315 16 1 0.001345355 0.000167882 -0.001754908 ------------------------------------------------------------------- Cartesian Forces: Max 0.009283612 RMS 0.003124484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445863 RMS 0.000888942 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06126 0.00858 0.01141 0.01318 0.01491 Eigenvalues --- 0.01572 0.01788 0.02079 0.02765 0.03105 Eigenvalues --- 0.03374 0.03682 0.04318 0.04586 0.05241 Eigenvalues --- 0.06027 0.06257 0.06335 0.06776 0.06844 Eigenvalues --- 0.07085 0.07945 0.10606 0.10774 0.13853 Eigenvalues --- 0.14155 0.14245 0.16788 0.32475 0.36140 Eigenvalues --- 0.37350 0.39026 0.39081 0.39691 0.39764 Eigenvalues --- 0.39862 0.40322 0.40390 0.40512 0.43837 Eigenvalues --- 0.48178 0.53764 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D36 R10 1 -0.54006 0.44198 0.24919 0.19441 0.19094 D1 D2 R15 R5 R3 1 0.16888 0.15791 0.14758 -0.14566 0.14202 RFO step: Lambda0=4.076040083D-05 Lambda=-2.51554845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759606 RMS(Int)= 0.00079075 Iteration 2 RMS(Cart)= 0.00056602 RMS(Int)= 0.00059372 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00059372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 0.00034 0.00000 0.00231 0.00231 2.03267 R2 2.02692 0.00037 0.00000 0.00235 0.00235 2.02927 R3 2.61791 0.00168 0.00000 0.00415 0.00416 2.62207 R4 3.95685 -0.00345 0.00000 -0.10416 -0.10397 3.85287 R5 2.60993 0.00174 0.00000 0.01054 0.01046 2.62039 R6 2.03149 0.00017 0.00000 0.00127 0.00127 2.03276 R7 2.03007 0.00040 0.00000 0.00216 0.00216 2.03223 R8 2.02273 0.00138 0.00000 0.00561 0.00556 2.02830 R9 3.95897 -0.00129 0.00000 -0.10730 -0.10750 3.85147 R10 4.68585 0.00021 0.00000 -0.00066 -0.00109 4.68476 R11 4.78334 0.00151 0.00000 0.06346 0.06382 4.84716 R12 2.02556 0.00138 0.00000 0.00663 0.00683 2.03239 R13 2.02598 0.00050 0.00000 0.00268 0.00268 2.02866 R14 2.60944 0.00190 0.00000 0.01320 0.01319 2.62263 R15 2.61665 0.00218 0.00000 0.00608 0.00616 2.62281 R16 2.03200 0.00010 0.00000 0.00065 0.00065 2.03265 R17 2.03012 0.00038 0.00000 0.00261 0.00261 2.03272 R18 2.02692 0.00042 0.00000 0.00241 0.00241 2.02933 A1 2.00759 -0.00054 0.00000 -0.01746 -0.01788 1.98971 A2 2.09053 0.00030 0.00000 -0.00842 -0.00876 2.08178 A3 1.74320 -0.00002 0.00000 0.01248 0.01259 1.75578 A4 2.07742 -0.00041 0.00000 -0.00076 -0.00157 2.07585 A5 1.65641 0.00051 0.00000 0.01846 0.01839 1.67480 A6 1.74583 0.00079 0.00000 0.02347 0.02337 1.76920 A7 2.10081 0.00078 0.00000 0.00171 0.00040 2.10121 A8 2.07520 -0.00081 0.00000 -0.01027 -0.01026 2.06494 A9 2.07179 -0.00021 0.00000 -0.00502 -0.00507 2.06672 A10 2.09370 0.00048 0.00000 -0.00896 -0.01012 2.08357 A11 2.08739 -0.00034 0.00000 -0.01363 -0.01528 2.07212 A12 1.74749 -0.00008 0.00000 0.02918 0.02923 1.77672 A13 2.19002 0.00020 0.00000 0.02716 0.02648 2.21650 A14 2.01036 -0.00075 0.00000 -0.01957 -0.02135 1.98901 A15 1.73005 0.00076 0.00000 0.02453 0.02453 1.75458 A16 1.48846 0.00035 0.00000 0.02648 0.02674 1.51520 A17 1.63329 0.00066 0.00000 0.03951 0.03947 1.67277 A18 1.65366 0.00043 0.00000 0.02240 0.02281 1.67647 A19 1.73977 0.00059 0.00000 0.03005 0.02982 1.76958 A20 2.01236 -0.00059 0.00000 -0.02079 -0.02302 1.98935 A21 2.09708 0.00047 0.00000 -0.01484 -0.01722 2.07986 A22 2.08680 -0.00050 0.00000 -0.01152 -0.01339 2.07341 A23 1.24414 -0.00041 0.00000 -0.04091 -0.04130 1.20283 A24 2.10290 0.00030 0.00000 -0.00197 -0.00308 2.09983 A25 2.07258 -0.00039 0.00000 -0.00718 -0.00715 2.06543 A26 2.07047 -0.00017 0.00000 -0.00347 -0.00352 2.06695 A27 1.74671 0.00052 0.00000 0.03276 0.03256 1.77927 A28 1.73775 0.00039 0.00000 0.01591 0.01588 1.75364 A29 1.65829 0.00042 0.00000 0.01179 0.01183 1.67013 A30 2.08926 0.00040 0.00000 -0.00671 -0.00734 2.08192 A31 2.07727 -0.00034 0.00000 -0.00115 -0.00203 2.07524 A32 2.01037 -0.00073 0.00000 -0.02189 -0.02233 1.98804 D1 3.12952 -0.00014 0.00000 -0.02333 -0.02344 3.10608 D2 0.27416 0.00084 0.00000 0.03116 0.03099 0.30515 D3 -0.51752 -0.00170 0.00000 -0.08642 -0.08626 -0.60378 D4 2.91031 -0.00073 0.00000 -0.03192 -0.03183 2.87847 D5 1.25203 -0.00074 0.00000 -0.05073 -0.05073 1.20131 D6 -1.60333 0.00023 0.00000 0.00376 0.00370 -1.59962 D7 -3.12170 0.00027 0.00000 0.01213 0.01226 -3.10943 D8 1.01981 -0.00044 0.00000 0.00388 0.00368 1.02349 D9 -1.01550 0.00014 0.00000 0.02079 0.02085 -0.99466 D10 1.12848 0.00071 0.00000 0.02348 0.02376 1.15224 D11 -1.01319 -0.00001 0.00000 0.01523 0.01518 -0.99802 D12 -3.04851 0.00057 0.00000 0.03213 0.03234 -3.01617 D13 -0.97721 0.00083 0.00000 0.01474 0.01507 -0.96213 D14 -3.11888 0.00012 0.00000 0.00649 0.00649 -3.11239 D15 1.12899 0.00070 0.00000 0.02339 0.02365 1.15264 D16 -3.12345 0.00020 0.00000 0.00502 0.00551 -3.11794 D17 0.48647 0.00188 0.00000 0.11128 0.11068 0.59715 D18 -1.25962 0.00124 0.00000 0.05059 0.05075 -1.20887 D19 -1.25397 0.00133 0.00000 0.05823 0.05837 -1.19559 D20 -0.26754 -0.00087 0.00000 -0.05022 -0.04981 -0.31735 D21 -2.94081 0.00081 0.00000 0.05604 0.05536 -2.88545 D22 1.59629 0.00017 0.00000 -0.00465 -0.00457 1.59172 D23 1.60194 0.00026 0.00000 0.00299 0.00305 1.60500 D24 -1.12121 -0.00062 0.00000 -0.02247 -0.02231 -1.14352 D25 0.99226 -0.00092 0.00000 -0.02279 -0.02337 0.96889 D26 1.02297 0.00010 0.00000 -0.01527 -0.01500 1.00797 D27 3.13644 -0.00020 0.00000 -0.01559 -0.01606 3.12038 D28 3.05147 -0.00042 0.00000 -0.02336 -0.02348 3.02798 D29 -1.11825 -0.00071 0.00000 -0.02369 -0.02454 -1.14279 D30 -0.86713 0.00045 0.00000 0.04463 0.04426 -0.82287 D31 -2.11830 -0.00074 0.00000 -0.04467 -0.04400 -2.16230 D32 1.46091 0.00088 0.00000 0.07006 0.06927 1.53018 D33 -1.26232 0.00113 0.00000 0.06065 0.06074 -1.20158 D34 1.58562 0.00009 0.00000 0.01153 0.01166 1.59728 D35 -3.09472 0.00015 0.00000 -0.01964 -0.01925 -3.11397 D36 -0.24679 -0.00089 0.00000 -0.06877 -0.06833 -0.31512 D37 0.50301 0.00185 0.00000 0.10229 0.10190 0.60491 D38 -2.93224 0.00081 0.00000 0.05316 0.05282 -2.87942 D39 1.25942 -0.00115 0.00000 -0.05630 -0.05620 1.20322 D40 3.13044 -0.00020 0.00000 -0.01815 -0.01830 3.11214 D41 -0.51284 -0.00186 0.00000 -0.08962 -0.08946 -0.60230 D42 -1.58886 -0.00007 0.00000 -0.00661 -0.00648 -1.59534 D43 0.28216 0.00088 0.00000 0.03153 0.03142 0.31358 D44 2.92206 -0.00078 0.00000 -0.03994 -0.03974 2.88233 Item Value Threshold Converged? Maximum Force 0.003446 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.057700 0.001800 NO RMS Displacement 0.017528 0.001200 NO Predicted change in Energy=-1.397633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060401 0.529145 0.964285 2 1 0 1.971215 1.057304 1.184460 3 1 0 1.125972 -0.533121 1.107230 4 6 0 -0.157448 1.160656 1.172379 5 6 0 -1.344400 0.516939 0.856814 6 1 0 -0.166488 2.231821 1.270526 7 1 0 -2.278081 1.029801 1.004181 8 1 0 -1.405521 -0.546433 0.989241 9 6 0 -1.263528 0.468161 -1.179106 10 1 0 -2.174804 -0.055223 -1.407879 11 1 0 -1.323380 1.530671 -1.320293 12 6 0 -0.047630 -0.166836 -1.389961 13 6 0 1.141734 0.474095 -1.072200 14 1 0 -0.041406 -1.237824 -1.489599 15 1 0 2.073420 -0.043708 -1.216801 16 1 0 1.209760 1.537575 -1.204847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 H 1.073844 1.802734 0.000000 4 C 1.387540 2.131205 2.126098 0.000000 5 C 2.407232 3.375300 2.695936 1.386653 0.000000 6 H 2.120884 2.440630 3.056472 1.075690 2.121192 7 H 3.376050 4.253207 3.747122 2.131313 1.075409 8 H 2.690401 3.743317 2.534276 2.122587 1.073328 9 C 3.162039 4.049333 3.455374 2.689321 2.038110 10 H 4.054035 5.014720 4.177234 3.493683 2.479068 11 H 3.450328 4.165600 4.018884 2.776639 2.401643 12 C 2.693436 3.493121 2.783427 2.887886 2.682752 13 C 2.038852 2.474002 2.400968 2.682793 3.147030 14 H 3.218338 4.058182 2.933069 3.585010 3.206655 15 H 2.472146 2.643620 2.557011 3.483597 4.036794 16 H 2.396742 2.553284 3.104915 2.768128 3.437424 6 7 8 9 10 6 H 0.000000 7 H 2.444303 0.000000 8 H 3.054999 1.801694 0.000000 9 C 3.211650 2.472146 2.398186 0.000000 10 H 4.054351 2.646881 2.565009 1.075497 0.000000 11 H 2.922731 2.562324 3.107258 1.073519 1.802125 12 C 3.584115 3.484074 2.765604 1.387836 2.130176 13 C 3.207712 4.039221 3.432131 2.407644 3.375246 14 H 4.435355 4.045217 2.912641 2.121408 2.440617 15 H 4.047471 5.002075 4.149986 3.376189 4.252535 16 H 2.916079 4.159649 3.999601 2.694710 3.746132 11 12 13 14 15 11 H 0.000000 12 C 2.124599 0.000000 13 C 2.693453 1.387931 0.000000 14 H 3.055599 1.075631 2.122430 0.000000 15 H 3.745348 2.131666 1.075671 2.443936 0.000000 16 H 2.535779 2.126103 1.073877 3.057669 1.801806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058761 1.146614 -0.256005 2 1 0 1.432036 2.047188 0.198576 3 1 0 0.902877 1.224366 -1.315626 4 6 0 1.413037 -0.082296 0.282080 5 6 0 0.911429 -1.256103 -0.259560 6 1 0 1.803960 -0.106966 1.283919 7 1 0 1.179300 -2.198479 0.183924 8 1 0 0.742990 -1.304860 -1.318467 9 6 0 -1.056628 -1.146561 0.258749 10 1 0 -1.436847 -2.047542 -0.188865 11 1 0 -0.898891 -1.218622 1.318168 12 6 0 -1.414554 0.080482 -0.281938 13 6 0 -0.911568 1.256708 0.256439 14 1 0 -1.806908 0.102355 -1.283218 15 1 0 -1.178184 2.197118 -0.192576 16 1 0 -0.743194 1.312371 1.315573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6034722 3.9918390 2.4615610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4952214496 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.000277 -0.003924 0.020877 Ang= -2.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619222173 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312685 -0.000453955 -0.001881481 2 1 0.000047877 0.000099764 -0.000157066 3 1 0.000103663 -0.000065132 0.000349541 4 6 0.000688926 0.000259624 0.000577812 5 6 -0.001659833 -0.000808034 -0.001620880 6 1 -0.000078928 0.000050943 0.000000534 7 1 -0.000113791 0.000340538 -0.000183300 8 1 -0.000451817 -0.000481678 0.000532147 9 6 -0.000100024 0.000200333 0.001271767 10 1 -0.000331948 -0.000162785 0.000636142 11 1 -0.000284135 0.000352991 -0.000243920 12 6 0.000578599 0.000730061 0.000193528 13 6 0.001055128 0.000182414 0.001040671 14 1 0.000128479 -0.000047077 -0.000044745 15 1 0.000019515 -0.000210548 0.000131311 16 1 0.000085605 0.000012539 -0.000602060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881481 RMS 0.000610342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444636 RMS 0.000366282 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06086 0.00841 0.01118 0.01319 0.01416 Eigenvalues --- 0.01565 0.01842 0.02075 0.02763 0.03078 Eigenvalues --- 0.03358 0.03642 0.04286 0.04548 0.05194 Eigenvalues --- 0.05977 0.06223 0.06274 0.06725 0.06768 Eigenvalues --- 0.06995 0.07767 0.10527 0.10723 0.13605 Eigenvalues --- 0.13905 0.14046 0.16538 0.32373 0.35938 Eigenvalues --- 0.37273 0.39023 0.39053 0.39689 0.39762 Eigenvalues --- 0.39858 0.40321 0.40388 0.40511 0.43766 Eigenvalues --- 0.48164 0.53742 Eigenvectors required to have negative eigenvalues: R4 R9 D35 R10 D36 1 0.54172 -0.44516 -0.24647 -0.19478 -0.19151 D1 D2 R15 R5 R3 1 -0.16734 -0.15526 -0.14850 0.14709 -0.14209 RFO step: Lambda0=5.611368453D-10 Lambda=-1.83039946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707965 RMS(Int)= 0.00004845 Iteration 2 RMS(Cart)= 0.00004419 RMS(Int)= 0.00002681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00006 0.00000 0.00039 0.00039 2.03306 R2 2.02927 0.00012 0.00000 0.00048 0.00048 2.02975 R3 2.62207 0.00092 0.00000 0.00274 0.00273 2.62480 R4 3.85287 -0.00099 0.00000 -0.02770 -0.02769 3.82518 R5 2.62039 0.00144 0.00000 0.00537 0.00536 2.62576 R6 2.03276 0.00005 0.00000 0.00017 0.00017 2.03293 R7 2.03223 0.00024 0.00000 0.00098 0.00098 2.03321 R8 2.02830 0.00051 0.00000 0.00214 0.00216 2.03045 R9 3.85147 -0.00063 0.00000 -0.02944 -0.02945 3.82202 R10 4.68476 -0.00081 0.00000 -0.03976 -0.03974 4.64501 R11 4.84716 -0.00004 0.00000 -0.03033 -0.03034 4.81683 R12 2.03239 0.00082 0.00000 0.00133 0.00133 2.03372 R13 2.02866 0.00040 0.00000 0.00142 0.00142 2.03008 R14 2.62263 0.00115 0.00000 0.00240 0.00241 2.62504 R15 2.62281 0.00029 0.00000 0.00028 0.00028 2.62309 R16 2.03265 0.00005 0.00000 0.00050 0.00050 2.03315 R17 2.03272 0.00010 0.00000 0.00040 0.00040 2.03313 R18 2.02933 0.00009 0.00000 0.00065 0.00065 2.02998 A1 1.98971 0.00000 0.00000 -0.00258 -0.00264 1.98707 A2 2.08178 0.00011 0.00000 -0.00528 -0.00532 2.07646 A3 1.75578 -0.00050 0.00000 0.00119 0.00122 1.75700 A4 2.07585 -0.00023 0.00000 -0.00238 -0.00249 2.07336 A5 1.67480 0.00031 0.00000 0.00853 0.00854 1.68334 A6 1.76920 0.00039 0.00000 0.00914 0.00913 1.77833 A7 2.10121 0.00014 0.00000 0.00081 0.00074 2.10195 A8 2.06494 -0.00008 0.00000 -0.00203 -0.00205 2.06288 A9 2.06672 -0.00007 0.00000 -0.00354 -0.00356 2.06316 A10 2.08357 0.00019 0.00000 -0.00615 -0.00618 2.07740 A11 2.07212 -0.00007 0.00000 0.00022 0.00016 2.07227 A12 1.77672 -0.00065 0.00000 0.00303 0.00302 1.77974 A13 2.21650 -0.00034 0.00000 0.00796 0.00795 2.22445 A14 1.98901 -0.00009 0.00000 -0.00366 -0.00373 1.98528 A15 1.75458 0.00012 0.00000 0.00302 0.00300 1.75758 A16 1.51520 -0.00001 0.00000 0.00557 0.00561 1.52081 A17 1.67277 0.00051 0.00000 0.01187 0.01189 1.68465 A18 1.67647 0.00029 0.00000 0.00767 0.00766 1.68413 A19 1.76958 0.00012 0.00000 0.00500 0.00496 1.77455 A20 1.98935 -0.00008 0.00000 -0.00218 -0.00219 1.98716 A21 2.07986 0.00027 0.00000 -0.00254 -0.00250 2.07735 A22 2.07341 -0.00018 0.00000 0.00243 0.00239 2.07580 A23 1.20283 0.00028 0.00000 0.01114 0.01112 1.21395 A24 2.09983 0.00067 0.00000 0.00500 0.00497 2.10479 A25 2.06543 -0.00030 0.00000 -0.00422 -0.00422 2.06121 A26 2.06695 -0.00034 0.00000 -0.00370 -0.00371 2.06324 A27 1.77927 -0.00057 0.00000 -0.00181 -0.00182 1.77745 A28 1.75364 0.00017 0.00000 0.00259 0.00258 1.75622 A29 1.67013 0.00051 0.00000 0.01411 0.01413 1.68426 A30 2.08192 0.00020 0.00000 -0.00254 -0.00255 2.07937 A31 2.07524 -0.00021 0.00000 -0.00308 -0.00312 2.07212 A32 1.98804 -0.00004 0.00000 -0.00223 -0.00230 1.98575 D1 3.10608 0.00006 0.00000 -0.00477 -0.00479 3.10128 D2 0.30515 0.00012 0.00000 0.01149 0.01147 0.31662 D3 -0.60378 -0.00017 0.00000 -0.02512 -0.02510 -0.62889 D4 2.87847 -0.00011 0.00000 -0.00887 -0.00884 2.86963 D5 1.20131 0.00037 0.00000 -0.01012 -0.01013 1.19118 D6 -1.59962 0.00043 0.00000 0.00613 0.00613 -1.59349 D7 -3.10943 0.00019 0.00000 0.00737 0.00737 -3.10206 D8 1.02349 0.00011 0.00000 0.00981 0.00982 1.03332 D9 -0.99466 0.00000 0.00000 0.00804 0.00802 -0.98663 D10 1.15224 0.00021 0.00000 0.00761 0.00763 1.15987 D11 -0.99802 0.00013 0.00000 0.01004 0.01008 -0.98794 D12 -3.01617 0.00002 0.00000 0.00827 0.00828 -3.00789 D13 -0.96213 0.00027 0.00000 0.00533 0.00533 -0.95680 D14 -3.11239 0.00019 0.00000 0.00777 0.00778 -3.10461 D15 1.15264 0.00007 0.00000 0.00600 0.00598 1.15863 D16 -3.11794 0.00027 0.00000 0.01074 0.01076 -3.10718 D17 0.59715 0.00025 0.00000 0.02996 0.02995 0.62709 D18 -1.20887 0.00006 0.00000 0.01388 0.01384 -1.19503 D19 -1.19559 0.00015 0.00000 0.02003 0.02006 -1.17553 D20 -0.31735 0.00020 0.00000 -0.00524 -0.00522 -0.32257 D21 -2.88545 0.00018 0.00000 0.01398 0.01397 -2.87148 D22 1.59172 -0.00001 0.00000 -0.00210 -0.00214 1.58958 D23 1.60500 0.00009 0.00000 0.00405 0.00408 1.60908 D24 -1.14352 -0.00027 0.00000 -0.01314 -0.01313 -1.15664 D25 0.96889 -0.00034 0.00000 -0.00707 -0.00703 0.96186 D26 1.00797 -0.00025 0.00000 -0.01759 -0.01761 0.99036 D27 3.12038 -0.00032 0.00000 -0.01152 -0.01151 3.10887 D28 3.02798 -0.00019 0.00000 -0.01774 -0.01776 3.01023 D29 -1.14279 -0.00026 0.00000 -0.01167 -0.01166 -1.15445 D30 -0.82287 0.00017 0.00000 0.01441 0.01440 -0.80847 D31 -2.16230 -0.00011 0.00000 -0.00053 -0.00050 -2.16280 D32 1.53018 -0.00006 0.00000 0.00274 0.00278 1.53296 D33 -1.20158 -0.00042 0.00000 0.00395 0.00395 -1.19763 D34 1.59728 -0.00039 0.00000 -0.00632 -0.00631 1.59096 D35 -3.11397 -0.00007 0.00000 0.01200 0.01200 -3.10197 D36 -0.31512 -0.00004 0.00000 0.00173 0.00174 -0.31338 D37 0.60491 -0.00006 0.00000 0.01697 0.01699 0.62190 D38 -2.87942 -0.00003 0.00000 0.00671 0.00672 -2.87270 D39 1.20322 -0.00008 0.00000 -0.00717 -0.00715 1.19607 D40 3.11214 -0.00017 0.00000 -0.00628 -0.00629 3.10586 D41 -0.60230 -0.00027 0.00000 -0.02183 -0.02181 -0.62411 D42 -1.59534 -0.00012 0.00000 0.00321 0.00322 -1.59212 D43 0.31358 -0.00021 0.00000 0.00409 0.00408 0.31767 D44 2.88233 -0.00031 0.00000 -0.01146 -0.01144 2.87089 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.025461 0.001800 NO RMS Displacement 0.007068 0.001200 NO Predicted change in Energy=-9.257246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060756 0.526733 0.954188 2 1 0 1.968725 1.058217 1.179070 3 1 0 1.130178 -0.534554 1.104318 4 6 0 -0.158478 1.155063 1.173155 5 6 0 -1.348363 0.515117 0.848608 6 1 0 -0.167718 2.226248 1.272052 7 1 0 -2.278374 1.035132 0.997874 8 1 0 -1.418994 -0.547476 0.991406 9 6 0 -1.263150 0.470312 -1.171628 10 1 0 -2.172367 -0.060588 -1.394498 11 1 0 -1.332541 1.532061 -1.319730 12 6 0 -0.044343 -0.160151 -1.387632 13 6 0 1.146901 0.476442 -1.067550 14 1 0 -0.038300 -1.231614 -1.485031 15 1 0 2.075894 -0.046228 -1.213557 16 1 0 1.219989 1.538309 -1.212616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 H 1.074099 1.801575 0.000000 4 C 1.388984 2.129414 2.126071 0.000000 5 C 2.411460 3.377460 2.703767 1.389492 0.000000 6 H 2.120976 2.436663 3.055273 1.075780 2.121602 7 H 3.377895 4.251026 3.754127 2.130509 1.075926 8 H 2.702679 3.753679 2.551704 2.126164 1.074469 9 C 3.150050 4.039360 3.452202 2.680893 2.022528 10 H 4.039104 5.002361 4.168396 3.482298 2.458036 11 H 3.450980 4.167360 4.026399 2.781192 2.395019 12 C 2.679025 3.482071 2.780196 2.881049 2.675299 13 C 2.024197 2.461941 2.395705 2.680540 3.146347 14 H 3.201484 4.045851 2.925057 3.574440 3.195810 15 H 2.461282 2.637413 2.550566 3.483089 4.036479 16 H 2.396598 2.551716 3.110146 2.781897 3.448477 6 7 8 9 10 6 H 0.000000 7 H 2.439016 0.000000 8 H 3.055813 1.800895 0.000000 9 C 3.202320 2.460983 2.395599 0.000000 10 H 4.044592 2.633492 2.548955 1.076198 0.000000 11 H 2.925072 2.552024 3.110193 1.074272 1.802062 12 C 3.575478 3.479977 2.774799 1.389112 2.130364 13 C 3.203713 4.038641 3.445508 2.412305 3.378290 14 H 4.424372 4.039912 2.916694 2.120149 2.435927 15 H 4.046751 5.001941 4.162614 3.379021 4.252137 16 H 2.927895 4.168693 4.021498 2.703382 3.754682 11 12 13 14 15 11 H 0.000000 12 C 2.127827 0.000000 13 C 2.706577 1.388080 0.000000 14 H 3.056188 1.075898 2.120483 0.000000 15 H 3.757618 2.130418 1.075885 2.438986 0.000000 16 H 2.554784 2.124602 1.074219 3.054501 1.800925 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 0.996086 1.192792 -0.255072 2 1 0 1.333106 2.106907 0.201290 3 1 0 0.845425 1.266816 -1.315972 4 6 0 1.414431 -0.019560 0.278282 5 6 0 0.959711 -1.218392 -0.257181 6 1 0 1.805368 -0.026076 1.280493 7 1 0 1.273000 -2.143687 0.193704 8 1 0 0.805615 -1.284576 -1.318481 9 6 0 -0.995984 -1.192877 0.257821 10 1 0 -1.330874 -2.108181 -0.198544 11 1 0 -0.843249 -1.266811 1.318607 12 6 0 -1.412059 0.019137 -0.278403 13 6 0 -0.962593 1.219196 0.255080 14 1 0 -1.801543 0.022500 -1.281322 15 1 0 -1.273455 2.143568 -0.199264 16 1 0 -0.810945 1.287768 1.316329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923029 4.0255090 2.4691070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6942625351 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.000306 -0.000043 -0.022414 Ang= 2.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312321 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096887 0.000069248 0.000365897 2 1 0.000168280 -0.000011003 -0.000157089 3 1 0.000146305 -0.000145486 -0.000263824 4 6 0.000004352 0.000135836 -0.000860468 5 6 -0.000180998 -0.000278114 0.000369798 6 1 -0.000039392 0.000056548 0.000072680 7 1 -0.000040251 0.000143127 -0.000232170 8 1 -0.000072277 0.000073172 -0.000264095 9 6 -0.000248733 0.000055230 0.000917881 10 1 0.000178555 0.000112477 -0.000058247 11 1 0.000033478 -0.000029222 0.000013197 12 6 -0.000382826 -0.000871860 -0.000273529 13 6 0.000385533 0.000792630 -0.000116807 14 1 0.000067274 -0.000017049 -0.000013186 15 1 -0.000067324 -0.000219415 0.000155320 16 1 0.000144912 0.000133881 0.000344644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917881 RMS 0.000304634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708705 RMS 0.000148082 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06084 0.00672 0.01093 0.01299 0.01340 Eigenvalues --- 0.01570 0.01818 0.02210 0.02756 0.03107 Eigenvalues --- 0.03356 0.03632 0.04282 0.04579 0.05310 Eigenvalues --- 0.05986 0.06223 0.06285 0.06717 0.06760 Eigenvalues --- 0.07014 0.07772 0.10538 0.10670 0.13532 Eigenvalues --- 0.13839 0.13993 0.16534 0.32369 0.35971 Eigenvalues --- 0.37262 0.39023 0.39053 0.39690 0.39762 Eigenvalues --- 0.39858 0.40322 0.40387 0.40511 0.43778 Eigenvalues --- 0.48162 0.53715 Eigenvectors required to have negative eigenvalues: R4 R9 D35 R10 D36 1 0.53700 -0.45106 -0.24462 -0.19914 -0.19149 D1 D2 R15 R5 R14 1 -0.16753 -0.15295 -0.14791 0.14741 0.14250 RFO step: Lambda0=2.363678064D-07 Lambda=-3.55668743D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456534 RMS(Int)= 0.00001578 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00010 0.00000 0.00049 0.00049 2.03355 R2 2.02975 0.00012 0.00000 0.00034 0.00034 2.03010 R3 2.62480 0.00017 0.00000 0.00096 0.00096 2.62576 R4 3.82518 -0.00039 0.00000 -0.01523 -0.01523 3.80994 R5 2.62576 0.00011 0.00000 -0.00080 -0.00080 2.62496 R6 2.03293 0.00006 0.00000 0.00041 0.00041 2.03334 R7 2.03321 0.00007 0.00000 0.00043 0.00043 2.03364 R8 2.03045 -0.00001 0.00000 -0.00028 -0.00028 2.03017 R9 3.82202 -0.00035 0.00000 -0.01184 -0.01184 3.81019 R10 4.64501 -0.00012 0.00000 -0.00799 -0.00799 4.63702 R11 4.81683 -0.00016 0.00000 -0.01838 -0.01837 4.79845 R12 2.03372 -0.00007 0.00000 -0.00026 -0.00026 2.03346 R13 2.03008 -0.00003 0.00000 -0.00019 -0.00019 2.02989 R14 2.62504 0.00027 0.00000 0.00061 0.00061 2.62565 R15 2.62309 0.00071 0.00000 0.00401 0.00401 2.62711 R16 2.03315 0.00002 0.00000 -0.00022 -0.00022 2.03293 R17 2.03313 0.00003 0.00000 0.00038 0.00038 2.03351 R18 2.02998 0.00010 0.00000 0.00003 0.00003 2.03001 A1 1.98707 -0.00005 0.00000 -0.00194 -0.00194 1.98514 A2 2.07646 0.00012 0.00000 -0.00016 -0.00015 2.07630 A3 1.75700 -0.00015 0.00000 0.00018 0.00018 1.75718 A4 2.07336 0.00012 0.00000 0.00354 0.00353 2.07689 A5 1.68334 -0.00007 0.00000 -0.00143 -0.00143 1.68191 A6 1.77833 -0.00011 0.00000 -0.00133 -0.00133 1.77700 A7 2.10195 0.00021 0.00000 0.00307 0.00305 2.10499 A8 2.06288 -0.00009 0.00000 -0.00135 -0.00134 2.06154 A9 2.06316 -0.00009 0.00000 -0.00067 -0.00067 2.06249 A10 2.07740 0.00001 0.00000 -0.00036 -0.00037 2.07703 A11 2.07227 0.00008 0.00000 0.00469 0.00468 2.07695 A12 1.77974 -0.00012 0.00000 -0.00194 -0.00194 1.77781 A13 2.22445 -0.00014 0.00000 -0.00141 -0.00141 2.22304 A14 1.98528 0.00004 0.00000 -0.00022 -0.00024 1.98504 A15 1.75758 -0.00008 0.00000 -0.00240 -0.00241 1.75518 A16 1.52081 -0.00005 0.00000 -0.00043 -0.00043 1.52038 A17 1.68465 -0.00004 0.00000 -0.00289 -0.00289 1.68177 A18 1.68413 -0.00009 0.00000 0.00052 0.00052 1.68465 A19 1.77455 0.00015 0.00000 0.00718 0.00719 1.78174 A20 1.98716 0.00000 0.00000 -0.00075 -0.00076 1.98640 A21 2.07735 -0.00007 0.00000 -0.00291 -0.00293 2.07442 A22 2.07580 -0.00005 0.00000 -0.00169 -0.00171 2.07408 A23 1.21395 -0.00011 0.00000 0.00050 0.00050 1.21445 A24 2.10479 -0.00029 0.00000 -0.00400 -0.00401 2.10078 A25 2.06121 0.00020 0.00000 0.00241 0.00240 2.06362 A26 2.06324 0.00009 0.00000 -0.00044 -0.00044 2.06279 A27 1.77745 0.00003 0.00000 0.00466 0.00466 1.78211 A28 1.75622 -0.00006 0.00000 0.00018 0.00018 1.75640 A29 1.68426 -0.00025 0.00000 -0.00478 -0.00479 1.67946 A30 2.07937 -0.00012 0.00000 -0.00438 -0.00438 2.07499 A31 2.07212 0.00023 0.00000 0.00440 0.00440 2.07652 A32 1.98575 0.00005 0.00000 -0.00012 -0.00012 1.98563 D1 3.10128 -0.00004 0.00000 0.00147 0.00147 3.10276 D2 0.31662 -0.00014 0.00000 -0.00162 -0.00162 0.31499 D3 -0.62889 0.00028 0.00000 0.00347 0.00347 -0.62541 D4 2.86963 0.00018 0.00000 0.00038 0.00038 2.87001 D5 1.19118 0.00017 0.00000 0.00220 0.00220 1.19337 D6 -1.59349 0.00007 0.00000 -0.00089 -0.00090 -1.59439 D7 -3.10206 -0.00013 0.00000 -0.00090 -0.00089 -3.10295 D8 1.03332 0.00001 0.00000 0.00211 0.00210 1.03542 D9 -0.98663 0.00004 0.00000 0.00345 0.00344 -0.98319 D10 1.15987 -0.00003 0.00000 0.00145 0.00146 1.16133 D11 -0.98794 0.00012 0.00000 0.00446 0.00446 -0.98348 D12 -3.00789 0.00015 0.00000 0.00580 0.00580 -3.00209 D13 -0.95680 -0.00010 0.00000 -0.00148 -0.00147 -0.95827 D14 -3.10461 0.00004 0.00000 0.00152 0.00153 -3.10308 D15 1.15863 0.00007 0.00000 0.00286 0.00286 1.16149 D16 -3.10718 0.00011 0.00000 0.00603 0.00603 -3.10115 D17 0.62709 -0.00014 0.00000 -0.00132 -0.00133 0.62577 D18 -1.19503 -0.00006 0.00000 0.00166 0.00166 -1.19337 D19 -1.17553 -0.00008 0.00000 0.00376 0.00376 -1.17178 D20 -0.32257 0.00022 0.00000 0.00899 0.00899 -0.31357 D21 -2.87148 -0.00004 0.00000 0.00164 0.00164 -2.86984 D22 1.58958 0.00005 0.00000 0.00462 0.00462 1.59420 D23 1.60908 0.00003 0.00000 0.00672 0.00672 1.61580 D24 -1.15664 0.00005 0.00000 -0.00413 -0.00414 -1.16078 D25 0.96186 0.00001 0.00000 -0.00389 -0.00389 0.95797 D26 0.99036 -0.00001 0.00000 -0.00613 -0.00613 0.98423 D27 3.10887 -0.00005 0.00000 -0.00588 -0.00589 3.10298 D28 3.01023 0.00000 0.00000 -0.00765 -0.00765 3.00258 D29 -1.15445 -0.00004 0.00000 -0.00740 -0.00741 -1.16186 D30 -0.80847 0.00005 0.00000 0.00591 0.00590 -0.80257 D31 -2.16280 0.00000 0.00000 -0.00081 -0.00080 -2.16360 D32 1.53296 0.00022 0.00000 0.00909 0.00910 1.54206 D33 -1.19763 0.00005 0.00000 0.00935 0.00934 -1.18828 D34 1.59096 0.00007 0.00000 0.00288 0.00287 1.59384 D35 -3.10197 -0.00020 0.00000 0.00371 0.00372 -3.09825 D36 -0.31338 -0.00018 0.00000 -0.00276 -0.00275 -0.31613 D37 0.62190 0.00002 0.00000 0.01384 0.01384 0.63574 D38 -2.87270 0.00004 0.00000 0.00737 0.00737 -2.86533 D39 1.19607 -0.00001 0.00000 -0.00717 -0.00716 1.18891 D40 3.10586 -0.00012 0.00000 -0.00569 -0.00569 3.10017 D41 -0.62411 0.00020 0.00000 -0.00590 -0.00590 -0.63001 D42 -1.59212 -0.00005 0.00000 -0.00126 -0.00125 -1.59338 D43 0.31767 -0.00016 0.00000 0.00023 0.00022 0.31789 D44 2.87089 0.00016 0.00000 0.00001 0.00001 2.87089 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.020246 0.001800 NO RMS Displacement 0.004563 0.001200 NO Predicted change in Energy=-1.770984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061767 0.526205 0.950849 2 1 0 1.969632 1.058401 1.175701 3 1 0 1.134825 -0.535354 1.098613 4 6 0 -0.158184 1.154344 1.169592 5 6 0 -1.349666 0.516665 0.848267 6 1 0 -0.166242 2.225665 1.269459 7 1 0 -2.277961 1.041396 0.993295 8 1 0 -1.426637 -0.545487 0.989945 9 6 0 -1.263465 0.467642 -1.165556 10 1 0 -2.171324 -0.064818 -1.389572 11 1 0 -1.334501 1.528762 -1.316614 12 6 0 -0.044758 -0.161006 -1.389358 13 6 0 1.145994 0.477925 -1.062948 14 1 0 -0.035574 -1.231938 -1.490967 15 1 0 2.074381 -0.045832 -1.210374 16 1 0 1.221529 1.540452 -1.201902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076108 0.000000 3 H 1.074281 1.800806 0.000000 4 C 1.389492 2.129987 2.128846 0.000000 5 C 2.413633 3.379117 2.709633 1.389069 0.000000 6 H 2.120774 2.435826 3.056989 1.075996 2.120985 7 H 3.379499 4.251542 3.760896 2.130092 1.076154 8 H 2.709651 3.760532 2.563786 2.128537 1.074320 9 C 3.144726 4.035269 3.447355 2.673223 2.016263 10 H 4.034818 4.998976 4.164503 3.476838 2.453807 11 H 3.447986 4.165353 4.023861 2.775811 2.389828 12 C 2.678288 3.481990 2.778768 2.879450 2.677496 13 C 2.016135 2.454971 2.387301 2.672575 3.143654 14 H 3.202763 4.046928 2.925916 3.576024 3.202572 15 H 2.454281 2.631285 2.540437 3.476925 4.034663 16 H 2.385069 2.538706 3.099815 2.770681 3.444180 6 7 8 9 10 6 H 0.000000 7 H 2.436825 0.000000 8 H 3.057124 1.800823 0.000000 9 C 3.197474 2.453372 2.387308 0.000000 10 H 4.041919 2.629285 2.539232 1.076060 0.000000 11 H 2.922033 2.542306 3.103419 1.074169 1.801414 12 C 3.574949 3.479943 2.778218 1.389435 2.128740 13 C 3.196354 4.033498 3.446762 2.411664 3.377255 14 H 4.426290 4.045727 2.925952 2.121835 2.435956 15 H 4.040998 4.998110 4.165115 3.377407 4.249527 16 H 2.916000 4.161055 4.020959 2.706924 3.758133 11 12 13 14 15 11 H 0.000000 12 C 2.126980 0.000000 13 C 2.705819 1.390204 0.000000 14 H 3.055990 1.075781 2.122012 0.000000 15 H 3.756475 2.129800 1.076085 2.436696 0.000000 16 H 2.558629 2.129221 1.074233 3.057779 1.801034 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 0.985629 1.199013 -0.257235 2 1 0 1.318934 2.115064 0.198580 3 1 0 0.829792 1.275192 -1.317420 4 6 0 1.411358 -0.011517 0.275737 5 6 0 0.965652 -1.214537 -0.256805 6 1 0 1.805439 -0.014171 1.276967 7 1 0 1.282044 -2.136317 0.199622 8 1 0 0.808856 -1.288508 -1.317044 9 6 0 -0.984073 -1.197968 0.256629 10 1 0 -1.316648 -2.113986 -0.199673 11 1 0 -0.831588 -1.272241 1.317322 12 6 0 -1.414757 0.011142 -0.275437 13 6 0 -0.963798 1.213611 0.256889 14 1 0 -1.810440 0.014863 -1.275801 15 1 0 -1.282224 2.135401 -0.197935 16 1 0 -0.804235 1.286242 1.316719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910738 4.0408061 2.4733459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8256245779 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000146 -0.000959 -0.002786 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619309373 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104041 -0.000405436 -0.000058608 2 1 -0.000067038 0.000033686 -0.000079838 3 1 -0.000248008 0.000042474 0.000262000 4 6 0.000236324 0.000122050 0.000504666 5 6 -0.000295774 -0.000302672 -0.000184716 6 1 -0.000054793 -0.000084930 -0.000039811 7 1 0.000140711 0.000036478 0.000067538 8 1 0.000234829 0.000070908 0.000219740 9 6 -0.000321208 -0.000183884 -0.000902869 10 1 -0.000149184 0.000172452 -0.000013596 11 1 -0.000055361 0.000074462 0.000128549 12 6 0.000616326 0.000620353 0.001057801 13 6 0.000147939 -0.000221880 -0.000579712 14 1 0.000003287 -0.000013524 0.000002807 15 1 0.000078786 0.000097451 0.000011591 16 1 -0.000162794 -0.000057990 -0.000395542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057801 RMS 0.000307200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534604 RMS 0.000159439 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06061 0.00265 0.01126 0.01266 0.01345 Eigenvalues --- 0.01569 0.01824 0.02454 0.02769 0.03101 Eigenvalues --- 0.03396 0.03645 0.04288 0.04677 0.05803 Eigenvalues --- 0.06072 0.06268 0.06301 0.06712 0.06770 Eigenvalues --- 0.07469 0.07817 0.10552 0.10713 0.13533 Eigenvalues --- 0.13837 0.13973 0.17127 0.32429 0.35975 Eigenvalues --- 0.37294 0.39025 0.39054 0.39694 0.39762 Eigenvalues --- 0.39858 0.40324 0.40394 0.40513 0.43783 Eigenvalues --- 0.48225 0.53737 Eigenvectors required to have negative eigenvalues: R4 R9 D35 R10 D36 1 0.52418 -0.46386 -0.23770 -0.21188 -0.19140 D1 D2 R5 R15 R14 1 -0.16662 -0.15272 0.14724 -0.14604 0.14278 RFO step: Lambda0=3.835555460D-07 Lambda=-2.55754171D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237415 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03355 -0.00006 0.00000 -0.00023 -0.00023 2.03332 R2 2.03010 -0.00002 0.00000 -0.00007 -0.00007 2.03003 R3 2.62576 -0.00007 0.00000 -0.00019 -0.00019 2.62557 R4 3.80994 0.00037 0.00000 0.00789 0.00789 3.81783 R5 2.62496 0.00004 0.00000 0.00016 0.00016 2.62512 R6 2.03334 -0.00009 0.00000 -0.00025 -0.00025 2.03309 R7 2.03364 -0.00009 0.00000 -0.00027 -0.00027 2.03337 R8 2.03017 -0.00015 0.00000 -0.00011 -0.00011 2.03006 R9 3.81019 0.00019 0.00000 0.00880 0.00880 3.81898 R10 4.63702 -0.00001 0.00000 0.00671 0.00671 4.64373 R11 4.79845 0.00017 0.00000 0.01076 0.01076 4.80921 R12 2.03346 -0.00001 0.00000 -0.00009 -0.00009 2.03337 R13 2.02989 0.00006 0.00000 0.00010 0.00010 2.02999 R14 2.62565 0.00023 0.00000 -0.00053 -0.00053 2.62512 R15 2.62711 -0.00050 0.00000 -0.00161 -0.00161 2.62549 R16 2.03293 0.00001 0.00000 0.00016 0.00016 2.03309 R17 2.03351 0.00002 0.00000 -0.00017 -0.00017 2.03333 R18 2.03001 -0.00002 0.00000 0.00005 0.00005 2.03005 A1 1.98514 0.00010 0.00000 0.00123 0.00123 1.98637 A2 2.07630 -0.00004 0.00000 0.00071 0.00071 2.07701 A3 1.75718 -0.00018 0.00000 -0.00166 -0.00166 1.75552 A4 2.07689 -0.00019 0.00000 -0.00214 -0.00214 2.07475 A5 1.68191 0.00015 0.00000 0.00123 0.00123 1.68314 A6 1.77700 0.00026 0.00000 0.00076 0.00076 1.77776 A7 2.10499 -0.00025 0.00000 -0.00152 -0.00152 2.10347 A8 2.06154 0.00018 0.00000 0.00096 0.00097 2.06251 A9 2.06249 0.00005 0.00000 0.00029 0.00029 2.06278 A10 2.07703 0.00000 0.00000 0.00028 0.00028 2.07731 A11 2.07695 -0.00016 0.00000 -0.00195 -0.00195 2.07500 A12 1.77781 0.00006 0.00000 0.00013 0.00013 1.77793 A13 2.22304 0.00006 0.00000 -0.00048 -0.00048 2.22256 A14 1.98504 0.00008 0.00000 0.00119 0.00119 1.98623 A15 1.75518 0.00001 0.00000 -0.00004 -0.00004 1.75514 A16 1.52038 0.00001 0.00000 -0.00050 -0.00050 1.51988 A17 1.68177 0.00008 0.00000 0.00080 0.00080 1.68257 A18 1.68465 0.00012 0.00000 -0.00146 -0.00146 1.68320 A19 1.78174 -0.00026 0.00000 -0.00446 -0.00446 1.77728 A20 1.98640 -0.00009 0.00000 0.00027 0.00027 1.98667 A21 2.07442 0.00022 0.00000 0.00218 0.00218 2.07660 A22 2.07408 0.00001 0.00000 0.00134 0.00133 2.07541 A23 1.21445 0.00004 0.00000 -0.00028 -0.00028 1.21417 A24 2.10078 0.00053 0.00000 0.00284 0.00283 2.10361 A25 2.06362 -0.00028 0.00000 -0.00116 -0.00117 2.06245 A26 2.06279 -0.00020 0.00000 -0.00004 -0.00004 2.06275 A27 1.78211 -0.00042 0.00000 -0.00395 -0.00395 1.77816 A28 1.75640 0.00009 0.00000 -0.00107 -0.00107 1.75534 A29 1.67946 0.00044 0.00000 0.00321 0.00321 1.68267 A30 2.07499 0.00016 0.00000 0.00231 0.00231 2.07730 A31 2.07652 -0.00016 0.00000 -0.00174 -0.00174 2.07478 A32 1.98563 -0.00005 0.00000 0.00053 0.00053 1.98616 D1 3.10276 0.00000 0.00000 -0.00053 -0.00053 3.10223 D2 0.31499 0.00005 0.00000 0.00024 0.00024 0.31524 D3 -0.62541 -0.00020 0.00000 -0.00049 -0.00049 -0.62590 D4 2.87001 -0.00016 0.00000 0.00028 0.00028 2.87029 D5 1.19337 0.00007 0.00000 0.00069 0.00069 1.19407 D6 -1.59439 0.00011 0.00000 0.00147 0.00147 -1.59292 D7 -3.10295 0.00007 0.00000 -0.00066 -0.00066 -3.10361 D8 1.03542 0.00001 0.00000 -0.00134 -0.00134 1.03408 D9 -0.98319 -0.00007 0.00000 -0.00250 -0.00250 -0.98569 D10 1.16133 -0.00004 0.00000 -0.00191 -0.00191 1.15942 D11 -0.98348 -0.00009 0.00000 -0.00259 -0.00259 -0.98607 D12 -3.00209 -0.00018 0.00000 -0.00375 -0.00375 -3.00585 D13 -0.95827 0.00004 0.00000 -0.00024 -0.00023 -0.95851 D14 -3.10308 -0.00001 0.00000 -0.00091 -0.00091 -3.10400 D15 1.16149 -0.00009 0.00000 -0.00208 -0.00208 1.15941 D16 -3.10115 -0.00007 0.00000 -0.00135 -0.00135 -3.10250 D17 0.62577 0.00006 0.00000 -0.00085 -0.00085 0.62492 D18 -1.19337 -0.00001 0.00000 -0.00119 -0.00119 -1.19457 D19 -1.17178 0.00000 0.00000 -0.00225 -0.00225 -1.17403 D20 -0.31357 -0.00008 0.00000 -0.00199 -0.00199 -0.31557 D21 -2.86984 0.00005 0.00000 -0.00149 -0.00149 -2.87134 D22 1.59420 -0.00003 0.00000 -0.00184 -0.00184 1.59237 D23 1.61580 -0.00002 0.00000 -0.00289 -0.00289 1.61291 D24 -1.16078 -0.00010 0.00000 0.00163 0.00162 -1.15916 D25 0.95797 -0.00012 0.00000 0.00139 0.00139 0.95936 D26 0.98423 -0.00008 0.00000 0.00196 0.00196 0.98619 D27 3.10298 -0.00010 0.00000 0.00173 0.00173 3.10471 D28 3.00258 0.00003 0.00000 0.00340 0.00340 3.00597 D29 -1.16186 0.00000 0.00000 0.00317 0.00317 -1.15870 D30 -0.80257 -0.00011 0.00000 -0.00322 -0.00323 -0.80579 D31 -2.16360 -0.00003 0.00000 0.00186 0.00186 -2.16174 D32 1.54206 -0.00027 0.00000 -0.00506 -0.00506 1.53700 D33 -1.18828 -0.00025 0.00000 -0.00612 -0.00612 -1.19441 D34 1.59384 -0.00013 0.00000 -0.00110 -0.00111 1.59273 D35 -3.09825 -0.00005 0.00000 -0.00322 -0.00322 -3.10147 D36 -0.31613 0.00008 0.00000 0.00179 0.00180 -0.31434 D37 0.63574 -0.00027 0.00000 -0.01016 -0.01017 0.62557 D38 -2.86533 -0.00015 0.00000 -0.00515 -0.00515 -2.87048 D39 1.18891 0.00012 0.00000 0.00555 0.00555 1.19446 D40 3.10017 0.00002 0.00000 0.00261 0.00261 3.10279 D41 -0.63001 -0.00008 0.00000 0.00480 0.00480 -0.62521 D42 -1.59338 0.00001 0.00000 0.00076 0.00076 -1.59261 D43 0.31789 -0.00009 0.00000 -0.00217 -0.00218 0.31571 D44 2.87089 -0.00019 0.00000 0.00001 0.00001 2.87090 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.011221 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-1.260550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061056 0.525935 0.952218 2 1 0 1.969561 1.057185 1.176134 3 1 0 1.131496 -0.535621 1.101000 4 6 0 -0.158435 1.154653 1.171232 5 6 0 -1.349306 0.515854 0.849500 6 1 0 -0.167045 2.225895 1.270489 7 1 0 -2.278223 1.038998 0.995221 8 1 0 -1.423138 -0.546463 0.991174 9 6 0 -1.263458 0.468636 -1.169042 10 1 0 -2.171871 -0.062983 -1.392582 11 1 0 -1.334128 1.530199 -1.317512 12 6 0 -0.044321 -0.160393 -1.387617 13 6 0 1.146941 0.478011 -1.065695 14 1 0 -0.036105 -1.231641 -1.486843 15 1 0 2.075646 -0.045475 -1.211408 16 1 0 1.221147 1.540235 -1.207840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074243 1.801396 0.000000 4 C 1.389392 2.130232 2.127411 0.000000 5 C 2.412571 3.378551 2.706147 1.389155 0.000000 6 H 2.121177 2.437185 3.056290 1.075865 2.121135 7 H 3.378737 4.251673 3.757233 2.130225 1.076011 8 H 2.706062 3.757166 2.557016 2.127367 1.074262 9 C 3.147442 4.037159 3.449265 2.677420 2.020918 10 H 4.036921 5.000454 4.165762 3.479900 2.457356 11 H 3.449222 4.166098 4.024440 2.777974 2.392712 12 C 2.677262 3.480091 2.777869 2.879249 2.676750 13 C 2.020308 2.457222 2.392123 2.676880 3.146530 14 H 3.200290 4.043867 2.923126 3.574175 3.199490 15 H 2.457068 2.632009 2.545367 3.479712 4.036425 16 H 2.391712 2.544954 3.106116 2.777031 3.448077 6 7 8 9 10 6 H 0.000000 7 H 2.437534 0.000000 8 H 3.056428 1.801353 0.000000 9 C 3.200218 2.457456 2.392165 0.000000 10 H 4.043543 2.631971 2.544926 1.076013 0.000000 11 H 2.922983 2.545845 3.106522 1.074223 1.801576 12 C 3.574208 3.479479 2.776478 1.389154 2.129786 13 C 3.199908 4.036561 3.447544 2.412632 3.378468 14 H 4.424317 4.042714 2.921284 2.120928 2.436421 15 H 4.043340 5.000147 4.164594 3.378716 4.251415 16 H 2.922212 4.165370 4.022712 2.706122 3.757261 11 12 13 14 15 11 H 0.000000 12 C 2.127586 0.000000 13 C 2.706698 1.389351 0.000000 14 H 3.056354 1.075865 2.121291 0.000000 15 H 3.757734 2.130379 1.075994 2.437692 0.000000 16 H 2.557648 2.127408 1.074258 3.056439 1.801293 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 0.982798 1.201948 -0.256476 2 1 0 1.310888 2.119773 0.199266 3 1 0 0.829221 1.275106 -1.317165 4 6 0 1.412680 -0.006589 0.277424 5 6 0 0.971452 -1.210596 -0.256839 6 1 0 1.804797 -0.008485 1.279285 7 1 0 1.290877 -2.131853 0.198191 8 1 0 0.816230 -1.281878 -1.317436 9 6 0 -0.983048 -1.201851 0.256937 10 1 0 -1.310882 -2.119570 -0.199262 11 1 0 -0.829161 -1.275226 1.317546 12 6 0 -1.412581 0.006351 -0.277385 13 6 0 -0.971293 1.210752 0.256450 14 1 0 -1.804655 0.007853 -1.279264 15 1 0 -1.290800 2.131798 -0.198914 16 1 0 -0.816564 1.282391 1.317089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901508 4.0331843 2.4710950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7474182042 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000036 0.000601 -0.001797 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322252 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053440 -0.000100887 -0.000097542 2 1 -0.000002324 0.000010946 0.000003505 3 1 -0.000011537 -0.000007475 0.000002409 4 6 0.000012522 0.000067197 -0.000058398 5 6 -0.000050120 -0.000064810 0.000097750 6 1 -0.000017614 -0.000002649 -0.000002707 7 1 0.000030228 0.000022973 -0.000003252 8 1 0.000030703 0.000016165 0.000004993 9 6 0.000012712 -0.000044170 -0.000046009 10 1 -0.000010106 0.000043835 -0.000006553 11 1 0.000032725 0.000004714 0.000025828 12 6 0.000024229 -0.000045288 0.000022221 13 6 0.000028727 0.000135933 0.000097243 14 1 0.000021626 0.000002338 0.000009873 15 1 -0.000024054 -0.000034487 -0.000011700 16 1 -0.000024275 -0.000004335 -0.000037660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135933 RMS 0.000044414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079159 RMS 0.000020232 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06186 0.00424 0.01140 0.01335 0.01374 Eigenvalues --- 0.01568 0.01879 0.02477 0.02769 0.03013 Eigenvalues --- 0.03362 0.03638 0.04310 0.04687 0.05846 Eigenvalues --- 0.06064 0.06229 0.06317 0.06677 0.06741 Eigenvalues --- 0.07644 0.07871 0.10465 0.10665 0.13542 Eigenvalues --- 0.13849 0.14007 0.17491 0.32471 0.35983 Eigenvalues --- 0.37301 0.39027 0.39055 0.39695 0.39762 Eigenvalues --- 0.39858 0.40325 0.40396 0.40514 0.43787 Eigenvalues --- 0.48249 0.53760 Eigenvectors required to have negative eigenvalues: R4 R9 D35 R10 D36 1 -0.52452 0.46532 0.22664 0.21926 0.18587 D1 D2 R5 R15 R14 1 0.16369 0.15372 -0.14623 0.14393 -0.14235 RFO step: Lambda0=9.297499594D-08 Lambda=-4.27716688D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038195 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R2 2.03003 0.00001 0.00000 0.00000 0.00000 2.03002 R3 2.62557 -0.00001 0.00000 -0.00028 -0.00028 2.62529 R4 3.81783 -0.00008 0.00000 0.00068 0.00068 3.81851 R5 2.62512 -0.00005 0.00000 0.00015 0.00015 2.62527 R6 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R7 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03332 R8 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R9 3.81898 0.00002 0.00000 -0.00045 -0.00045 3.81853 R10 4.64373 -0.00001 0.00000 -0.00026 -0.00026 4.64347 R11 4.80921 0.00001 0.00000 0.00106 0.00106 4.81028 R12 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03333 R13 2.02999 0.00000 0.00000 0.00001 0.00001 2.02999 R14 2.62512 0.00000 0.00000 0.00021 0.00021 2.62534 R15 2.62549 -0.00003 0.00000 -0.00018 -0.00018 2.62532 R16 2.03309 0.00000 0.00000 -0.00004 -0.00004 2.03305 R17 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R18 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03003 A1 1.98637 0.00001 0.00000 0.00020 0.00020 1.98657 A2 2.07701 -0.00002 0.00000 0.00006 0.00006 2.07707 A3 1.75552 -0.00003 0.00000 -0.00050 -0.00050 1.75502 A4 2.07475 0.00001 0.00000 0.00015 0.00015 2.07490 A5 1.68314 0.00002 0.00000 -0.00011 -0.00011 1.68303 A6 1.77776 0.00003 0.00000 -0.00012 -0.00012 1.77764 A7 2.10347 -0.00001 0.00000 -0.00021 -0.00021 2.10326 A8 2.06251 0.00002 0.00000 0.00021 0.00021 2.06272 A9 2.06278 0.00000 0.00000 0.00003 0.00003 2.06281 A10 2.07731 -0.00002 0.00000 -0.00017 -0.00017 2.07714 A11 2.07500 0.00001 0.00000 -0.00021 -0.00021 2.07479 A12 1.77793 -0.00003 0.00000 -0.00021 -0.00021 1.77773 A13 2.22256 -0.00003 0.00000 -0.00018 -0.00018 2.22238 A14 1.98623 0.00002 0.00000 0.00027 0.00027 1.98650 A15 1.75514 0.00002 0.00000 0.00012 0.00012 1.75526 A16 1.51988 0.00001 0.00000 -0.00014 -0.00014 1.51974 A17 1.68257 0.00000 0.00000 0.00032 0.00032 1.68289 A18 1.68320 0.00000 0.00000 -0.00025 -0.00025 1.68295 A19 1.77728 0.00001 0.00000 0.00035 0.00035 1.77763 A20 1.98667 -0.00001 0.00000 -0.00009 -0.00009 1.98658 A21 2.07660 0.00003 0.00000 0.00052 0.00052 2.07712 A22 2.07541 -0.00002 0.00000 -0.00057 -0.00057 2.07484 A23 1.21417 0.00000 0.00000 -0.00042 -0.00042 1.21376 A24 2.10361 -0.00002 0.00000 -0.00047 -0.00047 2.10314 A25 2.06245 0.00003 0.00000 0.00033 0.00033 2.06278 A26 2.06275 0.00000 0.00000 0.00010 0.00010 2.06285 A27 1.77816 -0.00002 0.00000 -0.00029 -0.00029 1.77787 A28 1.75534 0.00002 0.00000 -0.00005 -0.00005 1.75528 A29 1.68267 0.00004 0.00000 0.00045 0.00045 1.68312 A30 2.07730 -0.00003 0.00000 -0.00025 -0.00025 2.07705 A31 2.07478 0.00000 0.00000 -0.00015 -0.00015 2.07463 A32 1.98616 0.00002 0.00000 0.00037 0.00037 1.98653 D1 3.10223 0.00002 0.00000 -0.00017 -0.00017 3.10206 D2 0.31524 0.00001 0.00000 -0.00028 -0.00028 0.31496 D3 -0.62590 0.00001 0.00000 0.00065 0.00065 -0.62525 D4 2.87029 0.00000 0.00000 0.00054 0.00054 2.87083 D5 1.19407 0.00004 0.00000 0.00049 0.00049 1.19456 D6 -1.59292 0.00004 0.00000 0.00038 0.00038 -1.59254 D7 -3.10361 -0.00002 0.00000 -0.00052 -0.00052 -3.10413 D8 1.03408 0.00002 0.00000 -0.00012 -0.00012 1.03396 D9 -0.98569 -0.00001 0.00000 -0.00061 -0.00061 -0.98630 D10 1.15942 -0.00002 0.00000 -0.00059 -0.00059 1.15883 D11 -0.98607 0.00002 0.00000 -0.00020 -0.00020 -0.98627 D12 -3.00585 -0.00001 0.00000 -0.00068 -0.00068 -3.00653 D13 -0.95851 -0.00004 0.00000 -0.00068 -0.00068 -0.95919 D14 -3.10400 0.00000 0.00000 -0.00029 -0.00029 -3.10428 D15 1.15941 -0.00003 0.00000 -0.00077 -0.00077 1.15864 D16 -3.10250 0.00001 0.00000 -0.00017 -0.00017 -3.10267 D17 0.62492 -0.00001 0.00000 -0.00005 -0.00005 0.62486 D18 -1.19457 0.00001 0.00000 -0.00023 -0.00023 -1.19480 D19 -1.17403 -0.00001 0.00000 -0.00072 -0.00072 -1.17475 D20 -0.31557 0.00002 0.00000 -0.00002 -0.00002 -0.31559 D21 -2.87134 0.00000 0.00000 0.00009 0.00009 -2.87124 D22 1.59237 0.00002 0.00000 -0.00008 -0.00008 1.59229 D23 1.61291 0.00000 0.00000 -0.00057 -0.00057 1.61233 D24 -1.15916 0.00002 0.00000 0.00076 0.00076 -1.15840 D25 0.95936 0.00000 0.00000 0.00017 0.00017 0.95953 D26 0.98619 0.00000 0.00000 0.00054 0.00054 0.98674 D27 3.10471 -0.00002 0.00000 -0.00005 -0.00005 3.10466 D28 3.00597 0.00002 0.00000 0.00093 0.00093 3.00691 D29 -1.15870 0.00000 0.00000 0.00034 0.00034 -1.15835 D30 -0.80579 -0.00003 0.00000 -0.00068 -0.00068 -0.80648 D31 -2.16174 0.00001 0.00000 0.00002 0.00002 -2.16172 D32 1.53700 0.00001 0.00000 0.00046 0.00046 1.53746 D33 -1.19441 -0.00002 0.00000 -0.00027 -0.00027 -1.19467 D34 1.59273 -0.00001 0.00000 -0.00034 -0.00034 1.59239 D35 -3.10147 -0.00002 0.00000 -0.00084 -0.00084 -3.10231 D36 -0.31434 -0.00001 0.00000 -0.00091 -0.00091 -0.31525 D37 0.62557 -0.00002 0.00000 -0.00055 -0.00055 0.62502 D38 -2.87048 -0.00002 0.00000 -0.00062 -0.00062 -2.87111 D39 1.19446 0.00002 0.00000 0.00015 0.00015 1.19461 D40 3.10279 0.00001 0.00000 -0.00021 -0.00021 3.10257 D41 -0.62521 -0.00001 0.00000 -0.00016 -0.00016 -0.62537 D42 -1.59261 0.00001 0.00000 0.00017 0.00017 -1.59244 D43 0.31571 0.00000 0.00000 -0.00018 -0.00018 0.31552 D44 2.87090 -0.00002 0.00000 -0.00013 -0.00013 2.87077 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.673785D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0203 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0209 -DE/DX = 0.0 ! ! R10 R(5,10) 2.4574 -DE/DX = 0.0 ! ! R11 R(8,10) 2.5449 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3894 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.004 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5838 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8743 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4368 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8583 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5199 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.173 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1887 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0214 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8886 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.868 -DE/DX = 0.0 ! ! A13 A(4,5,10) 127.3432 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8028 -DE/DX = 0.0 ! ! A15 A(7,5,9) 100.562 -DE/DX = 0.0 ! ! A16 A(7,5,10) 87.0829 -DE/DX = 0.0 ! ! A17 A(8,5,9) 96.4041 -DE/DX = 0.0 ! ! A18 A(5,9,11) 96.4402 -DE/DX = 0.0 ! ! A19 A(5,9,12) 101.8306 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8277 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.9802 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.9121 -DE/DX = 0.0 ! ! A23 A(8,10,9) 69.567 -DE/DX = 0.0 ! ! A24 A(9,12,13) 120.528 -DE/DX = 0.0 ! ! A25 A(9,12,14) 118.1697 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1869 -DE/DX = 0.0 ! ! A27 A(1,13,12) 101.8811 -DE/DX = 0.0 ! ! A28 A(1,13,15) 100.5733 -DE/DX = 0.0 ! ! A29 A(1,13,16) 96.4101 -DE/DX = 0.0 ! ! A30 A(12,13,15) 119.0205 -DE/DX = 0.0 ! ! A31 A(12,13,16) 118.8762 -DE/DX = 0.0 ! ! A32 A(15,13,16) 113.7986 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7445 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0618 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8617 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4557 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4149 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2678 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.8238 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 59.2487 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.476 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 66.4299 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.4976 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -172.2223 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9184 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.8459 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 66.4294 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7602 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.805 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4436 -DE/DX = 0.0 ! ! D19 D(1,4,5,10) -67.2668 -DE/DX = 0.0 ! ! D20 D(6,4,5,7) -18.0807 -DE/DX = 0.0 ! ! D21 D(6,4,5,8) -164.5154 -DE/DX = 0.0 ! ! D22 D(6,4,5,9) 91.236 -DE/DX = 0.0 ! ! D23 D(6,4,5,10) 92.4127 -DE/DX = 0.0 ! ! D24 D(4,5,9,11) -66.4148 -DE/DX = 0.0 ! ! D25 D(4,5,9,12) 54.9672 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.5047 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.8867 -DE/DX = 0.0 ! ! D28 D(8,5,9,11) 172.2297 -DE/DX = 0.0 ! ! D29 D(8,5,9,12) -66.3884 -DE/DX = 0.0 ! ! D30 D(9,8,10,5) -46.1685 -DE/DX = 0.0 ! ! D31 D(11,9,10,8) -123.8587 -DE/DX = 0.0 ! ! D32 D(12,9,10,8) 88.0638 -DE/DX = 0.0 ! ! D33 D(5,9,12,13) -68.4344 -DE/DX = 0.0 ! ! D34 D(5,9,12,14) 91.2567 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) -177.7012 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -18.0101 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) 35.8425 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) -164.4664 -DE/DX = 0.0 ! ! D39 D(9,12,13,1) 68.4377 -DE/DX = 0.0 ! ! D40 D(9,12,13,15) 177.7765 -DE/DX = 0.0 ! ! D41 D(9,12,13,16) -35.8218 -DE/DX = 0.0 ! ! D42 D(14,12,13,1) -91.25 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 18.0888 -DE/DX = 0.0 ! ! D44 D(14,12,13,16) 164.4905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061056 0.525935 0.952218 2 1 0 1.969561 1.057185 1.176134 3 1 0 1.131496 -0.535621 1.101000 4 6 0 -0.158435 1.154653 1.171232 5 6 0 -1.349306 0.515854 0.849500 6 1 0 -0.167045 2.225895 1.270489 7 1 0 -2.278223 1.038998 0.995221 8 1 0 -1.423138 -0.546463 0.991174 9 6 0 -1.263458 0.468636 -1.169042 10 1 0 -2.171871 -0.062983 -1.392582 11 1 0 -1.334128 1.530199 -1.317512 12 6 0 -0.044321 -0.160393 -1.387617 13 6 0 1.146941 0.478011 -1.065695 14 1 0 -0.036105 -1.231641 -1.486843 15 1 0 2.075646 -0.045475 -1.211408 16 1 0 1.221147 1.540235 -1.207840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074243 1.801396 0.000000 4 C 1.389392 2.130232 2.127411 0.000000 5 C 2.412571 3.378551 2.706147 1.389155 0.000000 6 H 2.121177 2.437185 3.056290 1.075865 2.121135 7 H 3.378737 4.251673 3.757233 2.130225 1.076011 8 H 2.706062 3.757166 2.557016 2.127367 1.074262 9 C 3.147442 4.037159 3.449265 2.677420 2.020918 10 H 4.036921 5.000454 4.165762 3.479900 2.457356 11 H 3.449222 4.166098 4.024440 2.777974 2.392712 12 C 2.677262 3.480091 2.777869 2.879249 2.676750 13 C 2.020308 2.457222 2.392123 2.676880 3.146530 14 H 3.200290 4.043867 2.923126 3.574175 3.199490 15 H 2.457068 2.632009 2.545367 3.479712 4.036425 16 H 2.391712 2.544954 3.106116 2.777031 3.448077 6 7 8 9 10 6 H 0.000000 7 H 2.437534 0.000000 8 H 3.056428 1.801353 0.000000 9 C 3.200218 2.457456 2.392165 0.000000 10 H 4.043543 2.631971 2.544926 1.076013 0.000000 11 H 2.922983 2.545845 3.106522 1.074223 1.801576 12 C 3.574208 3.479479 2.776478 1.389154 2.129786 13 C 3.199908 4.036561 3.447544 2.412632 3.378468 14 H 4.424317 4.042714 2.921284 2.120928 2.436421 15 H 4.043340 5.000147 4.164594 3.378716 4.251415 16 H 2.922212 4.165370 4.022712 2.706122 3.757261 11 12 13 14 15 11 H 0.000000 12 C 2.127586 0.000000 13 C 2.706698 1.389351 0.000000 14 H 3.056354 1.075865 2.121291 0.000000 15 H 3.757734 2.130379 1.075994 2.437692 0.000000 16 H 2.557648 2.127408 1.074258 3.056439 1.801293 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 0.982798 1.201948 -0.256476 2 1 0 1.310888 2.119773 0.199266 3 1 0 0.829221 1.275106 -1.317165 4 6 0 1.412680 -0.006589 0.277424 5 6 0 0.971452 -1.210596 -0.256839 6 1 0 1.804797 -0.008485 1.279285 7 1 0 1.290877 -2.131853 0.198191 8 1 0 0.816230 -1.281878 -1.317436 9 6 0 -0.983048 -1.201851 0.256937 10 1 0 -1.310882 -2.119570 -0.199262 11 1 0 -0.829161 -1.275226 1.317546 12 6 0 -1.412581 0.006351 -0.277385 13 6 0 -0.971293 1.210752 0.256450 14 1 0 -1.804655 0.007853 -1.279264 15 1 0 -1.290800 2.131798 -0.198914 16 1 0 -0.816564 1.282391 1.317089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901508 4.0331843 2.4710950 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03224 -0.95523 -0.87206 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65467 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52886 -0.50791 -0.50750 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33708 -0.28109 Alpha virt. eigenvalues -- 0.14414 0.20670 0.28000 0.28795 0.30967 Alpha virt. eigenvalues -- 0.32792 0.33099 0.34114 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41869 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57307 0.57365 0.87997 0.88830 0.89376 Alpha virt. eigenvalues -- 0.93602 0.97947 0.98266 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12139 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26116 1.28955 1.29579 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40627 1.41959 1.43377 Alpha virt. eigenvalues -- 1.45964 1.48827 1.61275 1.62727 1.67669 Alpha virt. eigenvalues -- 1.77724 1.95830 2.00039 2.28260 2.30774 Alpha virt. eigenvalues -- 2.75354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372997 0.387635 0.397045 0.438262 -0.112760 -0.042403 2 H 0.387635 0.471809 -0.024089 -0.044479 0.003384 -0.002381 3 H 0.397045 -0.024089 0.474416 -0.049711 0.000557 0.002275 4 C 0.438262 -0.044479 -0.049711 5.303536 0.438666 0.407686 5 C -0.112760 0.003384 0.000557 0.438666 5.372970 -0.042392 6 H -0.042403 -0.002381 0.002275 0.407686 -0.042392 0.468786 7 H 0.003382 -0.000062 -0.000042 -0.044469 0.387638 -0.002380 8 H 0.000556 -0.000042 0.001852 -0.049720 0.397083 0.002275 9 C -0.018432 0.000187 0.000459 -0.055690 0.093074 0.000215 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010526 -0.000016 11 H 0.000458 -0.000011 -0.000005 -0.006377 -0.020957 0.000397 12 C -0.055740 0.001084 -0.006374 -0.052629 -0.055796 0.000009 13 C 0.093616 -0.010558 -0.021011 -0.055803 -0.018465 0.000221 14 H 0.000217 -0.000016 0.000397 0.000010 0.000220 0.000004 15 H -0.010567 -0.000290 -0.000565 0.001084 0.000187 -0.000016 16 H -0.021036 -0.000564 0.000961 -0.006383 0.000462 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000556 -0.018432 0.000187 0.000458 -0.055740 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001852 0.000459 -0.000011 -0.000005 -0.006374 4 C -0.044469 -0.049720 -0.055690 0.001084 -0.006377 -0.052629 5 C 0.387638 0.397083 0.093074 -0.010526 -0.020957 -0.055796 6 H -0.002380 0.002275 0.000215 -0.000016 0.000397 0.000009 7 H 0.471764 -0.024102 -0.010526 -0.000291 -0.000564 0.001083 8 H -0.024102 0.474417 -0.020998 -0.000562 0.000957 -0.006395 9 C -0.010526 -0.020998 5.372966 0.387640 0.397077 0.438628 10 H -0.000291 -0.000562 0.387640 0.471831 -0.024076 -0.044557 11 H -0.000564 0.000957 0.397077 -0.024076 0.474254 -0.049664 12 C 0.001083 -0.006395 0.438628 -0.044557 -0.049664 5.303574 13 C 0.000187 0.000462 -0.112741 0.003387 0.000556 0.438274 14 H -0.000016 0.000397 -0.042425 -0.002386 0.002273 0.407701 15 H 0.000000 -0.000011 0.003381 -0.000062 -0.000042 -0.044445 16 H -0.000011 -0.000005 0.000560 -0.000042 0.001849 -0.049718 13 14 15 16 1 C 0.093616 0.000217 -0.010567 -0.021036 2 H -0.010558 -0.000016 -0.000290 -0.000564 3 H -0.021011 0.000397 -0.000565 0.000961 4 C -0.055803 0.000010 0.001084 -0.006383 5 C -0.018465 0.000220 0.000187 0.000462 6 H 0.000221 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000462 0.000397 -0.000011 -0.000005 9 C -0.112741 -0.042425 0.003381 0.000560 10 H 0.003387 -0.002386 -0.000062 -0.000042 11 H 0.000556 0.002273 -0.000042 0.001849 12 C 0.438274 0.407701 -0.044445 -0.049718 13 C 5.372991 -0.042379 0.387629 0.397054 14 H -0.042379 0.468769 -0.002378 0.002275 15 H 0.387629 -0.002378 0.471792 -0.024098 16 H 0.397054 0.002275 -0.024098 0.474459 Mulliken charges: 1 1 C -0.433418 2 H 0.218392 3 H 0.223846 4 C -0.225066 5 C -0.433346 6 H 0.207324 7 H 0.218409 8 H 0.223836 9 C -0.433376 10 H 0.218401 11 H 0.223873 12 C -0.225035 13 C -0.433418 14 H 0.207338 15 H 0.218401 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 4 C -0.017742 5 C 0.008899 9 C 0.008899 12 C -0.017697 13 C 0.008822 Electronic spatial extent (au): = 569.9671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0007 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6401 ZZ= -36.8783 XY= 0.0428 XZ= 2.0270 YZ= -0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3239 ZZ= 2.0857 XY= 0.0428 XZ= 2.0270 YZ= -0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0026 ZZZ= 0.0008 XYY= 0.0014 XXY= 0.0016 XXZ= 0.0000 XZZ= -0.0015 YZZ= -0.0029 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7102 YYYY= -308.2888 ZZZZ= -86.4789 XXXY= 0.2906 XXXZ= 13.2488 YYYX= 0.0800 YYYZ= -0.0512 ZZZX= 2.6544 ZZZY= -0.0164 XXYY= -111.5088 XXZZ= -73.4735 YYZZ= -68.8232 XXYZ= -0.0229 YYXZ= 4.0268 ZZXY= 0.0181 N-N= 2.317474182042D+02 E-N=-1.001835103479D+03 KE= 2.312262074738D+02 1\1\GINC-DYN1210-65\FTS\RHF\3-21G\C6H10\TC1309\04-Feb-2014\0\\# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Required \\0,1\C,1.0610556062,0.5259348003,0.952218164\H,1.9695606584,1.0571848 679,1.1761337073\H,1.1314962215,-0.5356211626,1.1009999777\C,-0.158434 5599,1.1546525317,1.1712321308\C,-1.349306158,0.5158538717,0.849500290 4\H,-0.1670451206,2.225894722,1.2704892599\H,-2.2782230854,1.038997534 3,0.9952205151\H,-1.4231375641,-0.54646294,0.9911741418\C,-1.263458353 2,0.4686356335,-1.1690415773\H,-2.1718714665,-0.0629828138,-1.39258204 98\H,-1.3341283824,1.530199026,-1.317512494\C,-0.0443205237,-0.1603932 853,-1.3876168438\C,1.146940572,0.4780113909,-1.0656945903\H,-0.036104 5627,-1.2316410939,-1.4868430498\H,2.0756457994,-0.0454751344,-1.21140 83106\H,1.2211470289,1.5402346217,-1.2078401316\\Version=EM64M-G09RevD .01\State=1-A\HF=-231.6193223\RMSD=7.284e-09\RMSF=4.441e-05\Dipole=-0. 0002806,-0.0000684,-0.0000865\Quadrupole=2.4587154,1.9254293,-4.384144 8,0.0117894,0.2943708,-0.2055323\PG=C01 [X(C6H10)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 1.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 11:57:01 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chair_optfreq_berny_part_b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0610556062,0.5259348003,0.952218164 H,0,1.9695606584,1.0571848679,1.1761337073 H,0,1.1314962215,-0.5356211626,1.1009999777 C,0,-0.1584345599,1.1546525317,1.1712321308 C,0,-1.349306158,0.5158538717,0.8495002904 H,0,-0.1670451206,2.225894722,1.2704892599 H,0,-2.2782230854,1.0389975343,0.9952205151 H,0,-1.4231375641,-0.54646294,0.9911741418 C,0,-1.2634583532,0.4686356335,-1.1690415773 H,0,-2.1718714665,-0.0629828138,-1.3925820498 H,0,-1.3341283824,1.530199026,-1.317512494 C,0,-0.0443205237,-0.1603932853,-1.3876168438 C,0,1.146940572,0.4780113909,-1.0656945903 H,0,-0.0361045627,-1.2316410939,-1.4868430498 H,0,2.0756457994,-0.0454751344,-1.2114083106 H,0,1.2211470289,1.5402346217,-1.2078401316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0209 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.4574 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.5449 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8106 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.004 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5838 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8743 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4368 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8583 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5199 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.173 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1887 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0214 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8886 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.868 calculate D2E/DX2 analytically ! ! A13 A(4,5,10) 127.3432 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 113.8028 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 100.562 calculate D2E/DX2 analytically ! ! A16 A(7,5,10) 87.0829 calculate D2E/DX2 analytically ! ! A17 A(8,5,9) 96.4041 calculate D2E/DX2 analytically ! ! A18 A(5,9,11) 96.4402 calculate D2E/DX2 analytically ! ! A19 A(5,9,12) 101.8306 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 113.8277 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 118.9802 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 118.9121 calculate D2E/DX2 analytically ! ! A23 A(8,10,9) 69.567 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 120.528 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 118.1697 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 118.1869 calculate D2E/DX2 analytically ! ! A27 A(1,13,12) 101.8811 calculate D2E/DX2 analytically ! ! A28 A(1,13,15) 100.5733 calculate D2E/DX2 analytically ! ! A29 A(1,13,16) 96.4101 calculate D2E/DX2 analytically ! ! A30 A(12,13,15) 119.0205 calculate D2E/DX2 analytically ! ! A31 A(12,13,16) 118.8762 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 113.7986 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7445 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0618 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8617 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4557 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4149 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2678 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.8238 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 59.2487 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.476 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 66.4299 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.4976 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -172.2223 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.9184 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.8459 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 66.4294 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7602 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.805 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4436 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,10) -67.2668 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,7) -18.0807 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,8) -164.5154 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,9) 91.236 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,10) 92.4127 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,11) -66.4148 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,12) 54.9672 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.5047 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.8867 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,11) 172.2297 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,12) -66.3884 calculate D2E/DX2 analytically ! ! D30 D(9,8,10,5) -46.1685 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,8) -123.8587 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,8) 88.0638 calculate D2E/DX2 analytically ! ! D33 D(5,9,12,13) -68.4344 calculate D2E/DX2 analytically ! ! D34 D(5,9,12,14) 91.2567 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) -177.7012 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) -18.0101 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 35.8425 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) -164.4664 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,1) 68.4377 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,15) 177.7765 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,16) -35.8218 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,1) -91.25 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 18.0888 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) 164.4905 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061056 0.525935 0.952218 2 1 0 1.969561 1.057185 1.176134 3 1 0 1.131496 -0.535621 1.101000 4 6 0 -0.158435 1.154653 1.171232 5 6 0 -1.349306 0.515854 0.849500 6 1 0 -0.167045 2.225895 1.270489 7 1 0 -2.278223 1.038998 0.995221 8 1 0 -1.423138 -0.546463 0.991174 9 6 0 -1.263458 0.468636 -1.169042 10 1 0 -2.171871 -0.062983 -1.392582 11 1 0 -1.334128 1.530199 -1.317512 12 6 0 -0.044321 -0.160393 -1.387617 13 6 0 1.146941 0.478011 -1.065695 14 1 0 -0.036105 -1.231641 -1.486843 15 1 0 2.075646 -0.045475 -1.211408 16 1 0 1.221147 1.540235 -1.207840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074243 1.801396 0.000000 4 C 1.389392 2.130232 2.127411 0.000000 5 C 2.412571 3.378551 2.706147 1.389155 0.000000 6 H 2.121177 2.437185 3.056290 1.075865 2.121135 7 H 3.378737 4.251673 3.757233 2.130225 1.076011 8 H 2.706062 3.757166 2.557016 2.127367 1.074262 9 C 3.147442 4.037159 3.449265 2.677420 2.020918 10 H 4.036921 5.000454 4.165762 3.479900 2.457356 11 H 3.449222 4.166098 4.024440 2.777974 2.392712 12 C 2.677262 3.480091 2.777869 2.879249 2.676750 13 C 2.020308 2.457222 2.392123 2.676880 3.146530 14 H 3.200290 4.043867 2.923126 3.574175 3.199490 15 H 2.457068 2.632009 2.545367 3.479712 4.036425 16 H 2.391712 2.544954 3.106116 2.777031 3.448077 6 7 8 9 10 6 H 0.000000 7 H 2.437534 0.000000 8 H 3.056428 1.801353 0.000000 9 C 3.200218 2.457456 2.392165 0.000000 10 H 4.043543 2.631971 2.544926 1.076013 0.000000 11 H 2.922983 2.545845 3.106522 1.074223 1.801576 12 C 3.574208 3.479479 2.776478 1.389154 2.129786 13 C 3.199908 4.036561 3.447544 2.412632 3.378468 14 H 4.424317 4.042714 2.921284 2.120928 2.436421 15 H 4.043340 5.000147 4.164594 3.378716 4.251415 16 H 2.922212 4.165370 4.022712 2.706122 3.757261 11 12 13 14 15 11 H 0.000000 12 C 2.127586 0.000000 13 C 2.706698 1.389351 0.000000 14 H 3.056354 1.075865 2.121291 0.000000 15 H 3.757734 2.130379 1.075994 2.437692 0.000000 16 H 2.557648 2.127408 1.074258 3.056439 1.801293 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 0.982798 1.201948 -0.256476 2 1 0 1.310888 2.119773 0.199266 3 1 0 0.829221 1.275106 -1.317165 4 6 0 1.412680 -0.006589 0.277424 5 6 0 0.971452 -1.210596 -0.256839 6 1 0 1.804797 -0.008485 1.279285 7 1 0 1.290877 -2.131853 0.198191 8 1 0 0.816230 -1.281878 -1.317436 9 6 0 -0.983048 -1.201851 0.256937 10 1 0 -1.310882 -2.119570 -0.199262 11 1 0 -0.829161 -1.275226 1.317546 12 6 0 -1.412581 0.006351 -0.277385 13 6 0 -0.971293 1.210752 0.256450 14 1 0 -1.804655 0.007853 -1.279264 15 1 0 -1.290800 2.131798 -0.198914 16 1 0 -0.816564 1.282391 1.317089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901508 4.0331843 2.4710950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7474182042 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322252 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.94D-08 6.79D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.79D-09 1.45D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.88D-10 3.58D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D-12 5.43D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-14 8.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03224 -0.95523 -0.87206 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65467 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52886 -0.50791 -0.50750 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33708 -0.28109 Alpha virt. eigenvalues -- 0.14414 0.20670 0.28000 0.28795 0.30967 Alpha virt. eigenvalues -- 0.32792 0.33099 0.34114 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41869 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57307 0.57365 0.87997 0.88830 0.89376 Alpha virt. eigenvalues -- 0.93602 0.97947 0.98266 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12139 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26116 1.28955 1.29579 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40627 1.41959 1.43377 Alpha virt. eigenvalues -- 1.45964 1.48827 1.61275 1.62727 1.67669 Alpha virt. eigenvalues -- 1.77724 1.95830 2.00039 2.28260 2.30774 Alpha virt. eigenvalues -- 2.75354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372997 0.387635 0.397045 0.438262 -0.112760 -0.042403 2 H 0.387635 0.471809 -0.024089 -0.044479 0.003384 -0.002381 3 H 0.397045 -0.024089 0.474416 -0.049711 0.000557 0.002275 4 C 0.438262 -0.044479 -0.049711 5.303536 0.438666 0.407686 5 C -0.112760 0.003384 0.000557 0.438666 5.372970 -0.042392 6 H -0.042403 -0.002381 0.002275 0.407686 -0.042392 0.468786 7 H 0.003382 -0.000062 -0.000042 -0.044469 0.387638 -0.002380 8 H 0.000556 -0.000042 0.001852 -0.049720 0.397083 0.002275 9 C -0.018432 0.000187 0.000459 -0.055690 0.093075 0.000215 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010526 -0.000016 11 H 0.000458 -0.000011 -0.000005 -0.006377 -0.020957 0.000397 12 C -0.055740 0.001084 -0.006374 -0.052629 -0.055796 0.000009 13 C 0.093616 -0.010558 -0.021011 -0.055803 -0.018465 0.000221 14 H 0.000217 -0.000016 0.000397 0.000010 0.000220 0.000004 15 H -0.010567 -0.000290 -0.000565 0.001084 0.000187 -0.000016 16 H -0.021036 -0.000564 0.000961 -0.006383 0.000462 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000556 -0.018432 0.000187 0.000458 -0.055740 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001852 0.000459 -0.000011 -0.000005 -0.006374 4 C -0.044469 -0.049720 -0.055690 0.001084 -0.006377 -0.052629 5 C 0.387638 0.397083 0.093075 -0.010526 -0.020957 -0.055796 6 H -0.002380 0.002275 0.000215 -0.000016 0.000397 0.000009 7 H 0.471764 -0.024102 -0.010526 -0.000291 -0.000564 0.001083 8 H -0.024102 0.474417 -0.020998 -0.000562 0.000957 -0.006395 9 C -0.010526 -0.020998 5.372966 0.387640 0.397077 0.438628 10 H -0.000291 -0.000562 0.387640 0.471831 -0.024076 -0.044557 11 H -0.000564 0.000957 0.397077 -0.024076 0.474254 -0.049664 12 C 0.001083 -0.006395 0.438628 -0.044557 -0.049664 5.303574 13 C 0.000187 0.000462 -0.112741 0.003387 0.000556 0.438274 14 H -0.000016 0.000397 -0.042425 -0.002386 0.002273 0.407701 15 H 0.000000 -0.000011 0.003381 -0.000062 -0.000042 -0.044445 16 H -0.000011 -0.000005 0.000560 -0.000042 0.001849 -0.049718 13 14 15 16 1 C 0.093616 0.000217 -0.010567 -0.021036 2 H -0.010558 -0.000016 -0.000290 -0.000564 3 H -0.021011 0.000397 -0.000565 0.000961 4 C -0.055803 0.000010 0.001084 -0.006383 5 C -0.018465 0.000220 0.000187 0.000462 6 H 0.000221 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000462 0.000397 -0.000011 -0.000005 9 C -0.112741 -0.042425 0.003381 0.000560 10 H 0.003387 -0.002386 -0.000062 -0.000042 11 H 0.000556 0.002273 -0.000042 0.001849 12 C 0.438274 0.407701 -0.044445 -0.049718 13 C 5.372991 -0.042379 0.387629 0.397054 14 H -0.042379 0.468769 -0.002378 0.002275 15 H 0.387629 -0.002378 0.471792 -0.024098 16 H 0.397054 0.002275 -0.024098 0.474459 Mulliken charges: 1 1 C -0.433418 2 H 0.218392 3 H 0.223846 4 C -0.225066 5 C -0.433346 6 H 0.207324 7 H 0.218409 8 H 0.223836 9 C -0.433375 10 H 0.218401 11 H 0.223873 12 C -0.225035 13 C -0.433418 14 H 0.207338 15 H 0.218401 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 4 C -0.017743 5 C 0.008899 9 C 0.008899 12 C -0.017696 13 C 0.008822 APT charges: 1 1 C 0.084356 2 H 0.017899 3 H -0.009755 4 C -0.212370 5 C 0.084133 6 H 0.027406 7 H 0.018061 8 H -0.009723 9 C 0.084269 10 H 0.017985 11 H -0.009642 12 C -0.212330 13 C 0.084122 14 H 0.027399 15 H 0.017946 16 H -0.009754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092499 4 C -0.184964 5 C 0.092470 9 C 0.092612 12 C -0.184931 13 C 0.092313 Electronic spatial extent (au): = 569.9671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0007 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6401 ZZ= -36.8783 XY= 0.0428 XZ= 2.0270 YZ= -0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3239 ZZ= 2.0857 XY= 0.0428 XZ= 2.0270 YZ= -0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0026 ZZZ= 0.0008 XYY= 0.0014 XXY= 0.0016 XXZ= 0.0000 XZZ= -0.0015 YZZ= -0.0029 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7102 YYYY= -308.2888 ZZZZ= -86.4789 XXXY= 0.2906 XXXZ= 13.2488 YYYX= 0.0800 YYYZ= -0.0512 ZZZX= 2.6544 ZZZY= -0.0164 XXYY= -111.5088 XXZZ= -73.4735 YYZZ= -68.8232 XXYZ= -0.0229 YYXZ= 4.0268 ZZXY= 0.0181 N-N= 2.317474182042D+02 E-N=-1.001835102983D+03 KE= 2.312262073045D+02 Exact polarizability: 64.168 0.043 70.952 5.802 -0.028 49.758 Approx polarizability: 63.873 0.037 69.203 7.397 -0.036 45.868 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9476 -2.6779 -0.0008 -0.0006 -0.0005 5.0304 Low frequencies --- 5.3898 209.5028 395.8461 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0392026 2.5528908 0.4528937 Diagonal vibrational hyperpolarizability: -0.0150658 0.0896082 0.0003916 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 -- -817.9476 209.5028 395.8461 Red. masses -- 9.8796 2.2190 6.7650 Frc consts -- 3.8944 0.0574 0.6246 IR Inten -- 5.8480 1.5705 0.0000 Raman Activ -- 0.0009 0.0000 16.9073 Depolar (P) -- 0.2647 0.5926 0.3829 Depolar (U) -- 0.4185 0.7442 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.01 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.15 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.15 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1658 421.8891 496.8936 Red. masses -- 4.3763 1.9983 1.8039 Frc consts -- 0.4530 0.2096 0.2624 IR Inten -- 0.0009 6.3585 0.0000 Raman Activ -- 17.2260 0.0015 3.8867 Depolar (P) -- 0.7500 0.7451 0.5428 Depolar (U) -- 0.8571 0.8539 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.03 -0.28 8 1 -0.26 0.23 0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.03 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.01 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9877 574.7161 876.1758 Red. masses -- 1.5775 2.6374 1.6027 Frc consts -- 0.2591 0.5133 0.7249 IR Inten -- 1.2916 0.0000 171.2767 Raman Activ -- 0.0000 36.1911 0.0137 Depolar (P) -- 0.6587 0.7495 0.7195 Depolar (U) -- 0.7942 0.8568 0.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.12 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.15 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.35 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.38 0.03 -0.12 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.04 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.35 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.31 0.00 -0.17 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.35 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 10 11 12 A A A Frequencies -- 876.5983 905.3287 909.6332 Red. masses -- 1.3915 1.1816 1.1447 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.2417 30.1571 0.0041 Raman Activ -- 9.7544 0.0002 0.7375 Depolar (P) -- 0.7224 0.6572 0.7500 Depolar (U) -- 0.8388 0.7931 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.29 -0.02 0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 4 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.29 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.32 0.02 -0.16 -0.42 0.02 0.16 -0.21 -0.10 0.26 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.32 -0.02 -0.16 0.42 0.02 -0.16 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.28 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0970 1087.1920 1097.1861 Red. masses -- 1.2974 1.9478 1.2740 Frc consts -- 0.7939 1.3565 0.9036 IR Inten -- 3.4976 0.0007 38.4442 Raman Activ -- 0.0001 36.3593 0.0005 Depolar (P) -- 0.2118 0.1278 0.1295 Depolar (U) -- 0.3495 0.2266 0.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 0.23 -0.29 -0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.02 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 16 1 0.23 -0.29 -0.10 0.03 0.09 -0.01 -0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4438 1135.3257 1137.2335 Red. masses -- 1.0525 1.7018 1.0262 Frc consts -- 0.7605 1.2924 0.7819 IR Inten -- 0.0000 4.3270 2.7736 Raman Activ -- 3.5561 0.0000 0.0001 Depolar (P) -- 0.7500 0.7029 0.6968 Depolar (U) -- 0.8571 0.8255 0.8213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.25 0.16 -0.10 -0.31 0.27 -0.09 -0.23 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.36 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.25 -0.16 0.10 -0.31 0.27 -0.10 -0.23 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9400 1221.8920 1247.3814 Red. masses -- 1.2570 1.1708 1.2330 Frc consts -- 1.0051 1.0299 1.1304 IR Inten -- 0.0000 0.0000 0.0004 Raman Activ -- 20.9655 12.5882 7.7182 Depolar (P) -- 0.6646 0.0865 0.7500 Depolar (U) -- 0.7985 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.06 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 3 1 0.16 -0.01 -0.01 0.43 0.02 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.19 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.34 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.02 0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 11 1 -0.16 0.01 0.01 -0.44 -0.02 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.19 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.04 0.05 22 23 24 A A A Frequencies -- 1267.1490 1367.9738 1391.4575 Red. masses -- 1.3421 1.4596 1.8717 Frc consts -- 1.2696 1.6093 2.1352 IR Inten -- 6.2135 2.9407 0.0001 Raman Activ -- 0.0005 0.0002 23.8597 Depolar (P) -- 0.6975 0.6525 0.2109 Depolar (U) -- 0.8218 0.7897 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.07 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1412.0378 1414.3362 1575.3358 Red. masses -- 1.3660 1.9605 1.4005 Frc consts -- 1.6047 2.3106 2.0477 IR Inten -- 0.0015 1.1689 4.9073 Raman Activ -- 26.0719 0.0345 0.0001 Depolar (P) -- 0.7500 0.7493 0.2173 Depolar (U) -- 0.8571 0.8567 0.3570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.08 -0.21 0.04 -0.11 0.37 -0.04 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 -0.01 0.03 0.03 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 -0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0424 1677.7712 1679.5024 Red. masses -- 1.2440 1.4317 1.2233 Frc consts -- 1.8905 2.3745 2.0331 IR Inten -- 0.0000 0.2098 11.4838 Raman Activ -- 18.3042 0.0081 0.0026 Depolar (P) -- 0.7500 0.7467 0.7463 Depolar (U) -- 0.8571 0.8550 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 2 1 -0.07 0.19 -0.29 0.01 0.09 -0.31 -0.07 0.15 -0.31 3 1 0.08 0.26 0.02 0.11 0.36 0.03 0.07 0.31 0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.01 -0.03 7 1 0.07 0.19 0.29 -0.01 0.07 0.27 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.10 0.32 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.31 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.32 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.01 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.02 -0.10 0.34 -0.03 0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7591 1732.0678 3299.1133 Red. masses -- 1.2186 2.5169 1.0605 Frc consts -- 2.0283 4.4488 6.8006 IR Inten -- 0.0016 0.0000 18.7904 Raman Activ -- 18.7628 3.3417 0.4719 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.10 0.29 0.15 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.22 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 -0.01 0.03 0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.34 0.03 0.02 0.22 0.12 -0.35 0.18 8 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.29 9 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 10 1 -0.05 0.15 -0.33 0.03 -0.02 0.22 0.12 0.35 0.18 11 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.10 -0.29 0.15 16 1 0.07 -0.31 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.22 34 35 36 A A A Frequencies -- 3299.6371 3303.9019 3306.0026 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7925 6.8397 6.8072 IR Inten -- 0.1899 0.0200 42.1649 Raman Activ -- 48.2223 148.1847 0.0693 Depolar (P) -- 0.7498 0.2719 0.2644 Depolar (U) -- 0.8570 0.4275 0.4182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.12 0.35 0.18 -0.10 -0.29 -0.15 -0.11 -0.32 -0.17 3 1 -0.06 0.02 -0.34 0.04 -0.01 0.22 0.06 -0.02 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.01 7 1 -0.10 0.29 -0.15 -0.10 0.30 -0.15 0.10 -0.30 0.16 8 1 0.05 0.01 0.30 0.04 0.01 0.23 -0.05 -0.01 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.10 -0.29 -0.15 0.11 0.30 0.16 -0.11 -0.30 -0.16 11 1 0.05 -0.01 0.29 -0.04 0.01 -0.24 0.05 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 15 1 0.12 -0.35 0.18 0.10 -0.28 0.15 0.11 -0.32 0.16 16 1 -0.06 -0.01 -0.35 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.7381 3319.3377 3372.3805 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0497 7.0337 7.4687 IR Inten -- 26.6456 0.0009 6.2382 Raman Activ -- 0.0090 320.9985 0.0043 Depolar (P) -- 0.1883 0.1405 0.6683 Depolar (U) -- 0.3170 0.2464 0.8012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.30 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9699 3378.4190 3382.8989 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4926 7.4890 7.4990 IR Inten -- 0.0022 0.0001 43.3315 Raman Activ -- 122.4380 95.6246 0.0055 Depolar (P) -- 0.6493 0.7397 0.7282 Depolar (U) -- 0.7873 0.8504 0.8427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 2 1 0.07 0.20 0.10 0.12 0.34 0.17 -0.09 -0.27 -0.13 3 1 0.04 -0.02 0.24 0.07 -0.03 0.45 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.02 0.00 0.04 -0.06 0.00 -0.16 7 1 0.12 -0.35 0.17 -0.06 0.19 -0.09 -0.09 0.26 -0.13 8 1 0.07 0.03 0.44 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.03 0.02 0.03 0.05 0.01 0.02 0.04 10 1 -0.07 -0.19 -0.09 -0.12 -0.34 -0.17 -0.09 -0.27 -0.13 11 1 -0.04 0.02 -0.23 -0.07 0.03 -0.46 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 -0.02 0.00 -0.04 -0.06 0.00 -0.16 15 1 -0.12 0.35 -0.17 0.07 -0.19 0.09 -0.09 0.27 -0.13 16 1 -0.07 -0.03 -0.43 0.04 0.02 0.27 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.17689 447.47303 730.34069 X 0.99990 0.00297 0.01384 Y -0.00296 1.00000 -0.00005 Z -0.01384 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19356 0.11859 Rotational constants (GHZ): 4.59015 4.03318 2.47109 1 imaginary frequencies ignored. Zero-point vibrational energy 400702.7 (Joules/Mol) 95.77024 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.43 569.53 603.09 607.00 714.92 (Kelvin) 759.66 826.89 1260.62 1261.23 1302.56 1308.76 1466.25 1564.22 1578.60 1593.36 1633.48 1636.22 1676.09 1758.03 1794.70 1823.14 1968.21 2001.99 2031.60 2034.91 2266.55 2310.73 2413.94 2416.43 2418.23 2492.06 4746.68 4747.44 4753.57 4756.59 4772.04 4775.78 4852.10 4860.14 4860.79 4867.23 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816794D-57 -57.087887 -131.449719 Total V=0 0.129451D+14 13.112105 30.191738 Vib (Bot) 0.217785D-69 -69.661971 -160.402617 Vib (Bot) 1 0.948225D+00 -0.023088 -0.053163 Vib (Bot) 2 0.451632D+00 -0.345216 -0.794888 Vib (Bot) 3 0.419169D+00 -0.377611 -0.869481 Vib (Bot) 4 0.415596D+00 -0.381328 -0.878041 Vib (Bot) 5 0.331672D+00 -0.479291 -1.103609 Vib (Bot) 6 0.303470D+00 -0.517884 -1.192472 Vib (Bot) 7 0.266545D+00 -0.574229 -1.322212 Vib (V=0) 0.345161D+01 0.538021 1.238840 Vib (V=0) 1 0.157198D+01 0.196446 0.452333 Vib (V=0) 2 0.117377D+01 0.069584 0.160224 Vib (V=0) 3 0.115246D+01 0.061625 0.141898 Vib (V=0) 4 0.115017D+01 0.060762 0.139909 Vib (V=0) 5 0.110001D+01 0.041395 0.095315 Vib (V=0) 6 0.108489D+01 0.035385 0.081477 Vib (V=0) 7 0.106661D+01 0.028005 0.064485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128318D+06 5.108287 11.762265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053447 -0.000100885 -0.000097533 2 1 -0.000002320 0.000010950 0.000003505 3 1 -0.000011538 -0.000007473 0.000002408 4 6 0.000012529 0.000067187 -0.000058386 5 6 -0.000050131 -0.000064822 0.000097737 6 1 -0.000017612 -0.000002640 -0.000002707 7 1 0.000030231 0.000022973 -0.000003251 8 1 0.000030705 0.000016171 0.000004995 9 6 0.000012701 -0.000044169 -0.000046011 10 1 -0.000010102 0.000043841 -0.000006552 11 1 0.000032724 0.000004711 0.000025830 12 6 0.000024237 -0.000045293 0.000022225 13 6 0.000028720 0.000135921 0.000097219 14 1 0.000021628 0.000002347 0.000009874 15 1 -0.000024051 -0.000034485 -0.000011696 16 1 -0.000024273 -0.000004333 -0.000037657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135921 RMS 0.000044411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079148 RMS 0.000020231 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06259 0.00517 0.00928 0.01267 0.01352 Eigenvalues --- 0.01673 0.02027 0.02715 0.03123 0.03709 Eigenvalues --- 0.04142 0.04739 0.05358 0.05575 0.05868 Eigenvalues --- 0.06444 0.06523 0.06677 0.06704 0.07497 Eigenvalues --- 0.08357 0.09169 0.09679 0.10863 0.13865 Eigenvalues --- 0.14446 0.16385 0.17305 0.35018 0.35868 Eigenvalues --- 0.37195 0.38845 0.38928 0.39150 0.39196 Eigenvalues --- 0.39346 0.39608 0.39694 0.39818 0.46281 Eigenvalues --- 0.51456 0.54389 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D35 D36 1 -0.55787 0.42389 0.23560 0.17065 0.14670 R3 R15 R14 R5 D31 1 0.14394 0.14338 -0.14024 -0.13720 0.12435 Angle between quadratic step and forces= 62.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049045 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62557 -0.00001 0.00000 -0.00023 -0.00023 2.62534 R4 3.81783 -0.00008 0.00000 0.00023 0.00023 3.81806 R5 2.62512 -0.00005 0.00000 0.00022 0.00022 2.62534 R6 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R7 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R8 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R9 3.81898 0.00002 0.00000 -0.00092 -0.00092 3.81806 R10 4.64373 -0.00001 0.00000 -0.00042 -0.00042 4.64331 R11 4.80921 0.00001 0.00000 0.00139 0.00139 4.81060 R12 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R13 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R14 2.62512 0.00000 0.00000 0.00022 0.00022 2.62534 R15 2.62549 -0.00003 0.00000 -0.00016 -0.00016 2.62534 R16 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 A1 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 A2 2.07701 -0.00002 0.00000 0.00006 0.00006 2.07708 A3 1.75552 -0.00003 0.00000 -0.00023 -0.00023 1.75528 A4 2.07475 0.00001 0.00000 0.00000 0.00000 2.07474 A5 1.68314 0.00002 0.00000 0.00002 0.00002 1.68316 A6 1.77776 0.00003 0.00000 -0.00014 -0.00014 1.77762 A7 2.10347 -0.00001 0.00000 -0.00033 -0.00033 2.10314 A8 2.06251 0.00002 0.00000 0.00032 0.00032 2.06283 A9 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A10 2.07731 -0.00002 0.00000 -0.00024 -0.00024 2.07707 A11 2.07500 0.00001 0.00000 -0.00025 -0.00025 2.07474 A12 1.77793 -0.00003 0.00000 -0.00031 -0.00031 1.77762 A13 2.22256 -0.00003 0.00000 -0.00028 -0.00028 2.22228 A14 1.98623 0.00002 0.00000 0.00028 0.00028 1.98651 A15 1.75514 0.00002 0.00000 0.00015 0.00015 1.75528 A16 1.51988 0.00001 0.00000 -0.00007 -0.00007 1.51981 A17 1.68257 0.00000 0.00000 0.00059 0.00059 1.68316 A18 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A19 1.77728 0.00001 0.00000 0.00034 0.00034 1.77762 A20 1.98667 -0.00001 0.00000 -0.00016 -0.00016 1.98651 A21 2.07660 0.00003 0.00000 0.00048 0.00048 2.07707 A22 2.07541 -0.00002 0.00000 -0.00066 -0.00066 2.07474 A23 1.21417 0.00000 0.00000 -0.00054 -0.00054 1.21363 A24 2.10361 -0.00002 0.00000 -0.00047 -0.00047 2.10314 A25 2.06245 0.00003 0.00000 0.00038 0.00038 2.06283 A26 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A27 1.77816 -0.00002 0.00000 -0.00054 -0.00054 1.77762 A28 1.75534 0.00002 0.00000 -0.00005 -0.00005 1.75528 A29 1.68267 0.00004 0.00000 0.00049 0.00049 1.68316 A30 2.07730 -0.00003 0.00000 -0.00022 -0.00022 2.07707 A31 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A32 1.98616 0.00002 0.00000 0.00035 0.00035 1.98651 D1 3.10223 0.00002 0.00000 0.00046 0.00046 3.10268 D2 0.31524 0.00001 0.00000 0.00033 0.00033 0.31557 D3 -0.62590 0.00001 0.00000 0.00087 0.00087 -0.62503 D4 2.87029 0.00000 0.00000 0.00074 0.00074 2.87104 D5 1.19407 0.00004 0.00000 0.00081 0.00081 1.19488 D6 -1.59292 0.00004 0.00000 0.00068 0.00068 -1.59224 D7 -3.10361 -0.00002 0.00000 -0.00092 -0.00092 -3.10454 D8 1.03408 0.00002 0.00000 -0.00047 -0.00047 1.03362 D9 -0.98569 -0.00001 0.00000 -0.00095 -0.00095 -0.98664 D10 1.15942 -0.00002 0.00000 -0.00103 -0.00103 1.15839 D11 -0.98607 0.00002 0.00000 -0.00057 -0.00057 -0.98664 D12 -3.00585 -0.00001 0.00000 -0.00105 -0.00105 -3.00690 D13 -0.95851 -0.00004 0.00000 -0.00099 -0.00099 -0.95950 D14 -3.10400 0.00000 0.00000 -0.00054 -0.00054 -3.10454 D15 1.15941 -0.00003 0.00000 -0.00102 -0.00102 1.15839 D16 -3.10250 0.00001 0.00000 -0.00018 -0.00018 -3.10268 D17 0.62492 -0.00001 0.00000 0.00012 0.00012 0.62503 D18 -1.19457 0.00001 0.00000 -0.00031 -0.00031 -1.19488 D19 -1.17403 -0.00001 0.00000 -0.00079 -0.00079 -1.17482 D20 -0.31557 0.00002 0.00000 0.00000 0.00000 -0.31556 D21 -2.87134 0.00000 0.00000 0.00030 0.00030 -2.87103 D22 1.59237 0.00002 0.00000 -0.00012 -0.00012 1.59224 D23 1.61291 0.00000 0.00000 -0.00060 -0.00060 1.61230 D24 -1.15916 0.00002 0.00000 0.00076 0.00076 -1.15839 D25 0.95936 0.00000 0.00000 0.00014 0.00014 0.95950 D26 0.98619 0.00000 0.00000 0.00045 0.00045 0.98664 D27 3.10471 -0.00002 0.00000 -0.00017 -0.00017 3.10453 D28 3.00597 0.00002 0.00000 0.00092 0.00092 3.00690 D29 -1.15870 0.00000 0.00000 0.00030 0.00030 -1.15839 D30 -0.80579 -0.00003 0.00000 -0.00052 -0.00052 -0.80631 D31 -2.16174 0.00001 0.00000 -0.00025 -0.00025 -2.16199 D32 1.53700 0.00001 0.00000 0.00057 0.00057 1.53758 D33 -1.19441 -0.00002 0.00000 -0.00047 -0.00047 -1.19487 D34 1.59273 -0.00001 0.00000 -0.00048 -0.00048 1.59225 D35 -3.10147 -0.00002 0.00000 -0.00121 -0.00121 -3.10268 D36 -0.31434 -0.00001 0.00000 -0.00123 -0.00123 -0.31556 D37 0.62557 -0.00002 0.00000 -0.00054 -0.00054 0.62503 D38 -2.87048 -0.00002 0.00000 -0.00055 -0.00055 -2.87103 D39 1.19446 0.00002 0.00000 0.00041 0.00041 1.19488 D40 3.10279 0.00001 0.00000 -0.00010 -0.00010 3.10268 D41 -0.62521 -0.00001 0.00000 0.00018 0.00018 -0.62503 D42 -1.59261 0.00001 0.00000 0.00037 0.00037 -1.59224 D43 0.31571 0.00000 0.00000 -0.00014 -0.00014 0.31556 D44 2.87090 -0.00002 0.00000 0.00014 0.00014 2.87104 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001767 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-2.251574D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0203 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0209 -DE/DX = 0.0 ! ! R10 R(5,10) 2.4574 -DE/DX = 0.0 ! ! R11 R(8,10) 2.5449 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3894 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.004 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5838 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8743 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4368 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8583 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5199 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.173 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1887 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0214 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8886 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.868 -DE/DX = 0.0 ! ! A13 A(4,5,10) 127.3432 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8028 -DE/DX = 0.0 ! ! A15 A(7,5,9) 100.562 -DE/DX = 0.0 ! ! A16 A(7,5,10) 87.0829 -DE/DX = 0.0 ! ! A17 A(8,5,9) 96.4041 -DE/DX = 0.0 ! ! A18 A(5,9,11) 96.4402 -DE/DX = 0.0 ! ! A19 A(5,9,12) 101.8306 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8277 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.9802 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.9121 -DE/DX = 0.0 ! ! A23 A(8,10,9) 69.567 -DE/DX = 0.0 ! ! A24 A(9,12,13) 120.528 -DE/DX = 0.0 ! ! A25 A(9,12,14) 118.1697 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1869 -DE/DX = 0.0 ! ! A27 A(1,13,12) 101.8811 -DE/DX = 0.0 ! ! A28 A(1,13,15) 100.5733 -DE/DX = 0.0 ! ! A29 A(1,13,16) 96.4101 -DE/DX = 0.0 ! ! A30 A(12,13,15) 119.0205 -DE/DX = 0.0 ! ! A31 A(12,13,16) 118.8762 -DE/DX = 0.0 ! ! A32 A(15,13,16) 113.7986 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7445 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0618 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8617 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4557 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4149 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2678 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.8238 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 59.2487 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.476 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 66.4299 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.4976 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -172.2223 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9184 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.8459 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 66.4294 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7602 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.805 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4436 -DE/DX = 0.0 ! ! D19 D(1,4,5,10) -67.2668 -DE/DX = 0.0 ! ! D20 D(6,4,5,7) -18.0807 -DE/DX = 0.0 ! ! D21 D(6,4,5,8) -164.5154 -DE/DX = 0.0 ! ! D22 D(6,4,5,9) 91.236 -DE/DX = 0.0 ! ! D23 D(6,4,5,10) 92.4127 -DE/DX = 0.0 ! ! D24 D(4,5,9,11) -66.4148 -DE/DX = 0.0 ! ! D25 D(4,5,9,12) 54.9672 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.5047 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.8867 -DE/DX = 0.0 ! ! D28 D(8,5,9,11) 172.2297 -DE/DX = 0.0 ! ! D29 D(8,5,9,12) -66.3884 -DE/DX = 0.0 ! ! D30 D(9,8,10,5) -46.1685 -DE/DX = 0.0 ! ! D31 D(11,9,10,8) -123.8587 -DE/DX = 0.0 ! ! D32 D(12,9,10,8) 88.0638 -DE/DX = 0.0 ! ! D33 D(5,9,12,13) -68.4344 -DE/DX = 0.0 ! ! D34 D(5,9,12,14) 91.2567 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) -177.7012 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -18.0101 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) 35.8425 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) -164.4664 -DE/DX = 0.0 ! ! D39 D(9,12,13,1) 68.4377 -DE/DX = 0.0 ! ! D40 D(9,12,13,15) 177.7765 -DE/DX = 0.0 ! ! D41 D(9,12,13,16) -35.8218 -DE/DX = 0.0 ! ! D42 D(14,12,13,1) -91.25 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 18.0888 -DE/DX = 0.0 ! ! 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 20.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 11:57:07 2014.