Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Task 1/Gau-367.inp" -scrdir="/Users/pah111/Documents/Physical computational/Task 1/" 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= 391. 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 31-Oct-2013 ****************************************** %chk=Boat_631G_thursday1.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.77713 -1.66548 0.75997 C 1.20341 -0.71477 -0.20445 C 1.48331 0.60816 0.14156 C -0.54239 1.54054 0.59426 C -1.45535 0.52351 0.34072 C -1.32423 -0.67192 1.05745 H 0.28558 -2.55216 0.4178 H 1.31745 -1.02191 -1.22305 H -2.23123 0.64814 -0.38549 H -1.44759 -0.44938 2.09676 H -2.08086 -1.35873 0.74009 H 0.88202 -1.47029 1.80677 H 1.94209 1.12769 -0.67362 H 2.13819 0.64488 0.98695 H -0.59306 1.86324 1.61318 H -0.72927 2.38036 -0.0419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.3434 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3958 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2755 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.39 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 94.1036 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3996 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 120.8619 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 88.8538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 83.4753 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 120.6009 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7696 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.1073 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.1225 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.0206 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 110.9357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.5556 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 109.531 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 111.9381 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 108.8351 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 104.3954 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 110.8048 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 111.0267 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 111.3001 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 110.5555 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 108.7342 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.026 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 120.9863 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 120.9863 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.3976 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 108.3526 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 108.9229 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 107.9921 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 109.2701 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 109.8808 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 69.9171 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -110.3678 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 160.8334 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -19.4514 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -14.9284 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.7867 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -4.9804 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -124.2361 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 116.2598 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -123.3723 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 117.372 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -2.1321 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 115.6459 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -3.6098 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -123.1139 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -71.2084 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 170.5448 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 49.7054 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 109.0765 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -9.1702 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -130.0097 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -2.1668 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 117.7479 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -121.3116 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 117.025 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -123.0603 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -2.1199 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -122.1664 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -2.2517 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 118.6887 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 58.3838 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -121.2063 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -61.1973 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 119.2126 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.8473 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -1.7428 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -57.8226 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 61.6435 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -178.8639 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 121.7676 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -118.7664 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 0.7262 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777130 -1.665481 0.759968 2 6 0 1.203411 -0.714774 -0.204446 3 6 0 1.483309 0.608160 0.141557 4 6 0 -0.542391 1.540543 0.594257 5 6 0 -1.455351 0.523508 0.340718 6 6 0 -1.324235 -0.671919 1.057448 7 1 0 0.285583 -2.552162 0.417801 8 1 0 1.317446 -1.021915 -1.223054 9 1 0 -2.231231 0.648135 -0.385491 10 1 0 -1.447590 -0.449384 2.096756 11 1 0 -2.080857 -1.358729 0.740089 12 1 0 0.882024 -1.470286 1.806771 13 1 0 1.942085 1.127686 -0.673623 14 1 0 2.138185 0.644884 0.986949 15 1 0 -0.593061 1.863240 1.613178 16 1 0 -0.729267 2.380356 -0.041897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.459790 1.395785 0.000000 4 C 3.470906 2.961792 2.275464 0.000000 5 C 3.154587 2.983214 2.946618 1.390014 0.000000 6 C 2.343372 2.825457 3.218659 2.391823 1.399979 7 H 1.070000 2.146065 3.390943 4.179344 3.535045 8 H 2.153716 1.070000 2.132326 3.650727 3.538661 9 H 3.964232 3.699603 3.751957 2.146736 1.070000 10 H 2.866230 3.520479 3.678502 2.652677 2.007549 11 H 2.874470 3.477534 4.114629 3.285410 2.023258 12 H 1.070000 2.172345 2.730278 3.544607 3.404093 13 H 3.348744 2.039712 1.070000 2.819680 3.596733 14 H 2.691055 2.035164 1.070000 2.853402 3.653197 15 H 3.880369 3.630045 2.837641 1.070000 2.039014 16 H 4.391015 3.652601 2.840744 1.070000 2.030142 6 7 8 9 10 6 C 0.000000 7 H 2.556556 0.000000 8 H 3.507373 2.469575 0.000000 9 H 2.155751 4.149884 4.010447 0.000000 10 H 1.070000 3.200697 4.358251 2.824924 0.000000 11 H 1.070000 2.669867 3.939015 2.305872 1.751708 12 H 2.463017 1.858880 3.093617 4.357302 2.559968 13 H 4.111451 4.180489 2.304958 4.210648 4.653176 14 H 3.705036 3.738605 2.887203 4.579891 3.909843 15 H 2.696384 4.657974 4.474189 2.855653 2.512428 16 H 3.298323 5.056775 4.142416 2.318305 3.619013 11 12 13 14 15 11 H 0.000000 12 H 3.151018 0.000000 13 H 4.936081 3.745069 0.000000 14 H 4.677148 2.593066 1.740417 0.000000 15 H 3.654709 3.650445 3.492487 3.055530 0.000000 16 H 4.052043 4.565224 3.017347 3.506090 1.739320 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 -1.417972 1.101024 0.231739 2 6 0 -1.449295 -0.147795 -0.442890 3 6 0 -0.980046 -1.318267 0.155456 4 6 0 1.281923 -1.080186 0.222921 5 6 0 1.519686 0.139950 -0.399071 6 6 0 0.916625 1.282155 0.140954 7 1 0 -1.488562 1.995923 -0.350561 8 1 0 -1.847471 -0.193598 -1.434988 9 1 0 2.139819 0.203344 -1.268735 10 1 0 1.283668 1.409693 1.137906 11 1 0 1.175782 2.133013 -0.453838 12 1 0 -1.258633 1.150059 1.288672 13 1 0 -1.232092 -2.175884 -0.432648 14 1 0 -1.399111 -1.434520 1.133091 15 1 0 1.633700 -1.076398 1.233436 16 1 0 1.767376 -1.872920 -0.306992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6222030 3.1825392 2.1429147 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0411353392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.469910460 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-01 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.34D-02 4.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-04 1.62D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-07 7.03D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-10 1.47D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-13 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19277 -10.17944 -10.17870 -10.17739 -10.17074 Alpha occ. eigenvalues -- -10.16743 -0.79413 -0.76789 -0.68035 -0.65054 Alpha occ. eigenvalues -- -0.55239 -0.52824 -0.47182 -0.45022 -0.42328 Alpha occ. eigenvalues -- -0.39822 -0.39524 -0.36663 -0.35360 -0.33745 Alpha occ. eigenvalues -- -0.30614 -0.23571 -0.19800 Alpha virt. eigenvalues -- -0.02022 -0.01647 0.08881 0.10601 0.13591 Alpha virt. eigenvalues -- 0.13677 0.15331 0.18179 0.19201 0.19535 Alpha virt. eigenvalues -- 0.21070 0.22432 0.23466 0.27923 0.30922 Alpha virt. eigenvalues -- 0.35046 0.37885 0.48579 0.49717 0.54197 Alpha virt. eigenvalues -- 0.56381 0.56847 0.59843 0.60859 0.62998 Alpha virt. eigenvalues -- 0.66392 0.66891 0.71043 0.72785 0.74356 Alpha virt. eigenvalues -- 0.75321 0.79814 0.81432 0.84193 0.87121 Alpha virt. eigenvalues -- 0.88554 0.89220 0.90923 0.92349 0.93774 Alpha virt. eigenvalues -- 0.94935 0.95942 0.98807 0.99801 1.04489 Alpha virt. eigenvalues -- 1.06839 1.10518 1.12948 1.27949 1.42739 Alpha virt. eigenvalues -- 1.43982 1.49264 1.50198 1.54590 1.62056 Alpha virt. eigenvalues -- 1.74823 1.81138 1.83034 1.86827 1.87964 Alpha virt. eigenvalues -- 1.97355 1.99166 2.02461 2.08607 2.12681 Alpha virt. eigenvalues -- 2.15160 2.16280 2.22815 2.23444 2.25864 Alpha virt. eigenvalues -- 2.27899 2.29798 2.36280 2.47421 2.51098 Alpha virt. eigenvalues -- 2.55900 2.59977 2.74251 2.78034 2.80304 Alpha virt. eigenvalues -- 2.85021 4.12037 4.26381 4.29971 4.35742 Alpha virt. eigenvalues -- 4.41995 4.46917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059281 0.561221 -0.042602 -0.016218 -0.012695 0.081992 2 C 0.561221 4.799680 0.528884 -0.016718 -0.031389 -0.018785 3 C -0.042602 0.528884 5.066041 0.144026 -0.020899 -0.026274 4 C -0.016218 -0.016718 0.144026 5.068270 0.517814 -0.055367 5 C -0.012695 -0.031389 -0.020899 0.517814 4.883333 0.541954 6 C 0.081992 -0.018785 -0.026274 -0.055367 0.541954 5.156732 7 H 0.366584 -0.029208 0.005085 0.000093 0.000368 -0.003782 8 H -0.049105 0.376831 -0.057289 0.000971 -0.000514 -0.000576 9 H 0.000169 -0.000919 0.000335 -0.057094 0.379123 -0.056238 10 H -0.006012 -0.001183 0.000595 -0.009239 -0.046581 0.377491 11 H -0.005879 0.000810 0.000494 0.007479 -0.039191 0.359719 12 H 0.372562 -0.035716 -0.006679 0.000833 -0.001036 -0.006892 13 H 0.006502 -0.034766 0.365667 -0.007089 0.000392 0.000429 14 H -0.011057 -0.043486 0.375443 -0.003996 -0.000445 0.000627 15 H 0.000367 -0.001016 -0.006344 0.375084 -0.045293 -0.008586 16 H 0.000197 0.000645 -0.006877 0.362640 -0.038634 0.007582 7 8 9 10 11 12 1 C 0.366584 -0.049105 0.000169 -0.006012 -0.005879 0.372562 2 C -0.029208 0.376831 -0.000919 -0.001183 0.000810 -0.035716 3 C 0.005085 -0.057289 0.000335 0.000595 0.000494 -0.006679 4 C 0.000093 0.000971 -0.057094 -0.009239 0.007479 0.000833 5 C 0.000368 -0.000514 0.379123 -0.046581 -0.039191 -0.001036 6 C -0.003782 -0.000576 -0.056238 0.377491 0.359719 -0.006892 7 H 0.545778 -0.005187 0.000010 0.000264 -0.000419 -0.037798 8 H -0.005187 0.601634 -0.000089 -0.000022 0.000046 0.005275 9 H 0.000010 -0.000089 0.604851 0.008168 -0.009193 -0.000013 10 H 0.000264 -0.000022 0.008168 0.568015 -0.045080 -0.001488 11 H -0.000419 0.000046 -0.009193 -0.045080 0.604858 0.000382 12 H -0.037798 0.005275 -0.000013 -0.001488 0.000382 0.544520 13 H -0.000275 -0.009766 0.000018 -0.000002 -0.000006 -0.000044 14 H 0.000032 0.007496 -0.000025 -0.000091 -0.000003 0.004435 15 H -0.000001 -0.000031 0.008074 0.003824 -0.000129 -0.000088 16 H -0.000002 0.000011 -0.009291 -0.000097 -0.000446 -0.000004 13 14 15 16 1 C 0.006502 -0.011057 0.000367 0.000197 2 C -0.034766 -0.043486 -0.001016 0.000645 3 C 0.365667 0.375443 -0.006344 -0.006877 4 C -0.007089 -0.003996 0.375084 0.362640 5 C 0.000392 -0.000445 -0.045293 -0.038634 6 C 0.000429 0.000627 -0.008586 0.007582 7 H -0.000275 0.000032 -0.000001 -0.000002 8 H -0.009766 0.007496 -0.000031 0.000011 9 H 0.000018 -0.000025 0.008074 -0.009291 10 H -0.000002 -0.000091 0.003824 -0.000097 11 H -0.000006 -0.000003 -0.000129 -0.000446 12 H -0.000044 0.004435 -0.000088 -0.000004 13 H 0.590350 -0.047209 0.000407 -0.000374 14 H -0.047209 0.569249 -0.001107 0.000381 15 H 0.000407 -0.001107 0.571457 -0.046916 16 H -0.000374 0.000381 -0.046916 0.600027 Mulliken charges: 1 1 C -0.305307 2 C -0.054884 3 C -0.319606 4 C -0.311487 5 C -0.086308 6 C -0.350025 7 H 0.158459 8 H 0.130314 9 H 0.132114 10 H 0.151441 11 H 0.126558 12 H 0.161752 13 H 0.135767 14 H 0.149757 15 H 0.150299 16 H 0.131156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014904 2 C 0.075430 3 C -0.034083 4 C -0.030032 5 C 0.045806 6 C -0.072026 APT charges: 1 1 C -0.640907 2 C -0.534385 3 C -1.020964 4 C -1.029334 5 C -0.395300 6 C -1.055485 7 H 0.437420 8 H 0.488342 9 H 0.532723 10 H 0.466896 11 H 0.464059 12 H 0.346556 13 H 0.501497 14 H 0.470668 15 H 0.475772 16 H 0.492443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143068 2 C -0.046042 3 C -0.048799 4 C -0.061119 5 C 0.137423 6 C -0.124530 Electronic spatial extent (au): = 634.8680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1394 Y= 0.2287 Z= -0.0696 Tot= 0.2767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7691 YY= -37.7420 ZZ= -36.1732 XY= 0.0435 XZ= 0.2942 YZ= 0.1722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5410 YY= -0.5139 ZZ= 1.0549 XY= 0.0435 XZ= 0.2942 YZ= 0.1722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6697 YYY= 1.7375 ZZZ= 1.3807 XYY= -1.2592 XXY= -2.0734 XXZ= -2.1422 XZZ= -0.2376 YZZ= 0.5442 YYZ= -1.8901 XYZ= 0.2043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.6063 YYYY= -323.0061 ZZZZ= -93.5256 XXXY= 0.4707 XXXZ= 0.3871 YYYX= 0.4594 YYYZ= -0.3201 ZZZX= 1.4892 ZZZY= 1.0674 XXYY= -124.0632 XXZZ= -81.3796 YYZZ= -68.2563 XXYZ= -1.2751 YYXZ= 0.7319 ZZXY= 1.1588 N-N= 2.220411353392D+02 E-N=-9.863533971100D+02 KE= 2.323626521041D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 144.866 -10.244 142.500 -2.400 3.338 77.560 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 -0.015787444 0.044299509 -0.037323840 2 6 0.004567417 -0.035040195 0.039408464 3 6 0.003822529 -0.004626098 -0.009871194 4 6 -0.006250955 0.009930709 -0.010134865 5 6 0.008300868 -0.020062563 0.016766602 6 6 -0.042003249 0.019797296 -0.013987621 7 1 0.007405355 -0.017813109 0.001957804 8 1 -0.015535202 -0.003050387 -0.015479146 9 1 0.004619200 -0.007414969 -0.028947388 10 1 0.026721893 -0.011347370 0.022978369 11 1 -0.006100118 -0.021212482 -0.000400419 12 1 0.002866059 -0.001631334 0.009927151 13 1 -0.001717467 0.018565407 -0.009973327 14 1 -0.008117457 0.015280928 0.025996492 15 1 0.027729202 -0.002181743 0.019566632 16 1 0.009479368 0.016506399 -0.010483714 ------------------------------------------------------------------- Cartesian Forces: Max 0.044299509 RMS 0.018643512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032562400 RMS 0.011337303 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04279 0.00134 0.00179 0.00692 0.01095 Eigenvalues --- 0.01231 0.01806 0.02350 0.02781 0.02958 Eigenvalues --- 0.03638 0.03730 0.04034 0.04125 0.04226 Eigenvalues --- 0.04421 0.04740 0.05019 0.05165 0.05487 Eigenvalues --- 0.06109 0.07176 0.07485 0.11010 0.12340 Eigenvalues --- 0.12531 0.12780 0.18228 0.34766 0.38945 Eigenvalues --- 0.39024 0.39200 0.39271 0.39342 0.39459 Eigenvalues --- 0.39606 0.39741 0.40073 0.40204 0.42085 Eigenvalues --- 0.46048 0.51485 Eigenvectors required to have negative eigenvalues: R7 R2 A10 A16 D5 1 -0.72063 0.47236 0.12746 0.10771 0.10656 D33 A5 R5 R1 A25 1 -0.10499 -0.10448 0.10330 -0.10001 -0.09872 RFO step: Lambda0=6.027645364D-03 Lambda=-6.24381035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.04609008 RMS(Int)= 0.00249830 Iteration 2 RMS(Cart)= 0.00193717 RMS(Int)= 0.00139901 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00139900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.03013 0.00000 -0.02338 -0.02293 2.65999 R2 4.42833 -0.00413 0.00000 -0.14806 -0.14810 4.28023 R3 2.02201 0.01074 0.00000 0.01206 0.01206 2.03407 R4 2.02201 0.00970 0.00000 0.01132 0.01132 2.03333 R5 2.63765 0.02143 0.00000 -0.00573 -0.00571 2.63194 R6 2.02201 0.01396 0.00000 0.01675 0.01675 2.03876 R7 4.30000 -0.02335 0.00000 0.05745 0.05745 4.35746 R8 2.02201 0.01587 0.00000 0.01626 0.01626 2.03827 R9 2.02201 0.01610 0.00000 0.01579 0.01579 2.03780 R10 2.62674 0.03256 0.00000 0.00402 0.00401 2.63076 R11 2.02201 0.01666 0.00000 0.01630 0.01630 2.03831 R12 2.02201 0.01753 0.00000 0.01746 0.01746 2.03947 R13 2.64558 0.00918 0.00000 0.01074 0.01032 2.65590 R14 2.02201 0.01543 0.00000 0.01726 0.01726 2.03927 R15 2.02201 0.01688 0.00000 0.01705 0.01705 2.03906 R16 2.02201 0.01805 0.00000 0.01804 0.01804 2.04004 A1 1.64242 0.01179 0.00000 0.05562 0.05631 1.69873 A2 2.06646 0.00370 0.00000 0.01360 0.01069 2.07715 A3 2.10944 0.00007 0.00000 0.00386 0.00111 2.11055 A4 1.55079 0.00244 0.00000 0.02676 0.02630 1.57709 A5 1.45692 -0.00114 0.00000 0.03270 0.03177 1.48869 A6 2.10488 -0.00278 0.00000 -0.00880 -0.01093 2.09396 A7 2.12528 0.00904 0.00000 0.01385 0.01397 2.13925 A8 2.07881 -0.00800 0.00000 -0.01261 -0.01307 2.06574 A9 2.07908 -0.00102 0.00000 -0.00104 -0.00156 2.07752 A10 1.83296 -0.00205 0.00000 -0.03137 -0.03127 1.80169 A11 1.93619 0.00661 0.00000 0.03969 0.03829 1.97448 A12 1.92956 0.01348 0.00000 0.06690 0.06314 1.99270 A13 1.91168 -0.00723 0.00000 -0.01656 -0.01651 1.89517 A14 1.95369 -0.01738 0.00000 -0.10134 -0.10003 1.85366 A15 1.89953 0.00612 0.00000 0.03992 0.03516 1.93469 A16 1.82204 -0.00120 0.00000 -0.01158 -0.01145 1.81060 A17 1.93391 -0.01673 0.00000 -0.11042 -0.11013 1.82378 A18 1.93778 -0.00867 0.00000 -0.02120 -0.02112 1.91666 A19 1.94255 0.01123 0.00000 0.05934 0.05684 1.99939 A20 1.92956 0.00904 0.00000 0.04089 0.03956 1.96912 A21 1.89777 0.00595 0.00000 0.04041 0.03523 1.93300 A22 2.05994 0.01187 0.00000 0.03208 0.03135 2.09129 A23 2.11161 -0.00619 0.00000 -0.01453 -0.01439 2.09722 A24 2.11161 -0.00571 0.00000 -0.01776 -0.01763 2.09398 A25 1.96171 -0.01811 0.00000 -0.02169 -0.02147 1.94024 A26 1.89111 -0.01826 0.00000 -0.07892 -0.07855 1.81256 A27 1.90106 -0.00226 0.00000 -0.03151 -0.03127 1.86979 A28 1.88482 0.02141 0.00000 0.06815 0.06623 1.95104 A29 1.90712 0.01404 0.00000 0.04308 0.04207 1.94919 A30 1.91778 0.00335 0.00000 0.02164 0.01706 1.93485 D1 1.22028 0.00036 0.00000 0.00086 0.00010 1.22038 D2 -1.92628 0.00438 0.00000 0.04579 0.04483 -1.88145 D3 2.80707 0.00983 0.00000 0.06259 0.06278 2.86986 D4 -0.33949 0.01385 0.00000 0.10752 0.10752 -0.23197 D5 -0.26055 -0.00532 0.00000 -0.07032 -0.07054 -0.33109 D6 2.87607 -0.00129 0.00000 -0.02539 -0.02580 2.85027 D7 -0.08692 0.00133 0.00000 0.00273 0.00251 -0.08441 D8 -2.16833 -0.00218 0.00000 -0.01674 -0.01673 -2.18506 D9 2.02912 0.00571 0.00000 0.02125 0.02049 2.04960 D10 -2.15325 -0.00274 0.00000 -0.01369 -0.01383 -2.16708 D11 2.04853 -0.00625 0.00000 -0.03316 -0.03307 2.01546 D12 -0.03721 0.00164 0.00000 0.00483 0.00415 -0.03306 D13 2.01840 0.00033 0.00000 0.00210 0.00238 2.02079 D14 -0.06300 -0.00319 0.00000 -0.01737 -0.01686 -0.07986 D15 -2.14874 0.00471 0.00000 0.02062 0.02036 -2.12838 D16 -1.24282 0.00252 0.00000 0.03693 0.03687 -1.20595 D17 2.97657 0.00890 0.00000 0.05447 0.05588 3.03245 D18 0.86752 -0.01224 0.00000 -0.06704 -0.06947 0.79806 D19 1.90374 -0.00149 0.00000 -0.00798 -0.00813 1.89562 D20 -0.16005 0.00490 0.00000 0.00956 0.01089 -0.14916 D21 -2.26910 -0.01624 0.00000 -0.11194 -0.11446 -2.38356 D22 -0.03782 0.00216 0.00000 0.00736 0.00732 -0.03050 D23 2.05509 0.00617 0.00000 0.01418 0.01472 2.06981 D24 -2.11729 -0.00345 0.00000 -0.02360 -0.02216 -2.13944 D25 2.04247 0.00513 0.00000 0.02819 0.02694 2.06941 D26 -2.14781 0.00915 0.00000 0.03501 0.03434 -2.11347 D27 -0.03700 -0.00048 0.00000 -0.00277 -0.00253 -0.03953 D28 -2.13221 -0.00342 0.00000 0.00104 -0.00009 -2.13230 D29 -0.03930 0.00060 0.00000 0.00786 0.00731 -0.03199 D30 2.07151 -0.00903 0.00000 -0.02992 -0.02956 2.04195 D31 1.01899 0.00124 0.00000 -0.00032 -0.00101 1.01798 D32 -2.11545 0.00520 0.00000 0.03241 0.03186 -2.08359 D33 -1.06809 0.01609 0.00000 0.10744 0.10920 -0.95889 D34 2.08065 0.02004 0.00000 0.14017 0.14207 2.22272 D35 3.10402 -0.00512 0.00000 -0.01133 -0.01284 3.09118 D36 -0.03042 -0.00117 0.00000 0.02140 0.02003 -0.01039 D37 -1.00919 0.00180 0.00000 -0.00382 -0.00334 -1.01253 D38 1.07588 -0.01775 0.00000 -0.07003 -0.07173 1.00415 D39 -3.12176 0.00683 0.00000 0.02049 0.02191 -3.09985 D40 2.12524 -0.00215 0.00000 -0.03653 -0.03613 2.08911 D41 -2.07287 -0.02170 0.00000 -0.10275 -0.10453 -2.17739 D42 0.01268 0.00288 0.00000 -0.01223 -0.01088 0.00179 Item Value Threshold Converged? Maximum Force 0.032562 0.000450 NO RMS Force 0.011337 0.000300 NO Maximum Displacement 0.201316 0.001800 NO RMS Displacement 0.046112 0.001200 NO Predicted change in Energy=-2.697540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706306 -1.627673 0.755858 2 6 0 1.188823 -0.707235 -0.193523 3 6 0 1.505810 0.609259 0.132290 4 6 0 -0.550395 1.551686 0.580483 5 6 0 -1.448343 0.514922 0.342042 6 6 0 -1.332546 -0.688657 1.058461 7 1 0 0.244028 -2.537275 0.413040 8 1 0 1.280610 -1.029456 -1.219047 9 1 0 -2.208662 0.619848 -0.416535 10 1 0 -1.387088 -0.527324 2.123959 11 1 0 -2.066812 -1.413738 0.741399 12 1 0 0.842800 -1.458022 1.809588 13 1 0 1.961303 1.149496 -0.682608 14 1 0 2.087542 0.713117 1.034317 15 1 0 -0.486530 1.861113 1.611800 16 1 0 -0.711656 2.401802 -0.064544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407605 0.000000 3 C 2.455994 1.392764 0.000000 4 C 3.423211 2.954097 2.305867 0.000000 5 C 3.066670 2.955527 2.963092 1.392138 0.000000 6 C 2.265002 2.815157 3.255555 2.420612 1.405442 7 H 1.076383 2.146998 3.401704 4.168783 3.490712 8 H 2.141947 1.078866 2.135934 3.640492 3.502754 9 H 3.863016 3.654283 3.754813 2.147607 1.079135 10 H 2.732172 3.469641 3.691534 2.721150 2.065250 11 H 2.781395 3.460113 4.150561 3.334540 2.064393 12 H 1.075992 2.166995 2.743457 3.536952 3.360883 13 H 3.369995 2.069633 1.078606 2.840032 3.616391 14 H 2.732151 2.081511 1.078355 2.804973 3.608464 15 H 3.785118 3.558428 2.779479 1.078627 2.085570 16 H 4.349751 3.646171 2.858165 1.079241 2.065995 6 7 8 9 10 6 C 0.000000 7 H 2.513870 0.000000 8 H 3.483069 2.451883 0.000000 9 H 2.157632 4.083051 3.941985 0.000000 10 H 1.079023 3.102851 4.306326 2.906045 0.000000 11 H 1.079545 2.590393 3.898237 2.344442 1.777421 12 H 2.426570 1.863776 3.089980 4.310984 2.436684 13 H 4.154464 4.212097 2.344982 4.211879 4.679773 14 H 3.696289 3.788084 2.960633 4.535530 3.846956 15 H 2.742855 4.616986 4.414959 2.936089 2.603449 16 H 3.346278 5.053306 4.132255 2.353781 3.718270 11 12 13 14 15 11 H 0.000000 12 H 3.099811 0.000000 13 H 4.982337 3.776406 0.000000 14 H 4.676320 2.619976 1.776005 0.000000 15 H 3.738922 3.580906 3.429664 2.877017 0.000000 16 H 4.128479 4.563654 3.015789 3.448863 1.775712 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 -1.314257 1.138408 0.222360 2 6 0 -1.443157 -0.100498 -0.433267 3 6 0 -1.047566 -1.301979 0.149608 4 6 0 1.250990 -1.128241 0.208611 5 6 0 1.505217 0.101067 -0.393235 6 6 0 0.945491 1.272191 0.145692 7 1 0 -1.394219 2.044449 -0.353224 8 1 0 -1.830814 -0.109604 -1.440040 9 1 0 2.099715 0.151921 -1.292411 10 1 0 1.230945 1.414900 1.176439 11 1 0 1.192730 2.141004 -0.445454 12 1 0 -1.192564 1.188895 1.290256 13 1 0 -1.312002 -2.165962 -0.439456 14 1 0 -1.366634 -1.422642 1.172587 15 1 0 1.498318 -1.173513 1.257523 16 1 0 1.694223 -1.955128 -0.324834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388555 3.2663552 2.1627138 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2021671511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.001970 -0.000211 0.016187 Ang= -1.87 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496908975 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0097 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 -0.021008486 0.030763874 -0.021623757 2 6 0.010764149 -0.021456885 0.023889563 3 6 0.008144195 -0.006669372 -0.009178947 4 6 -0.013164294 0.007952176 -0.006077596 5 6 0.004803789 -0.009251080 0.015742894 6 6 -0.032792902 0.014489424 -0.008131058 7 1 0.008717656 -0.012505742 0.003039969 8 1 -0.014209861 0.000634361 -0.009501908 9 1 0.008875964 -0.007491533 -0.021769147 10 1 0.021945701 -0.009201824 0.011608457 11 1 -0.002075815 -0.012626153 0.000795054 12 1 0.003308999 -0.002842242 0.005442854 13 1 -0.002482441 0.012117270 -0.004598908 14 1 -0.011095198 0.011496665 0.016122063 15 1 0.023261647 -0.004747169 0.009285432 16 1 0.007006898 0.009338228 -0.005044964 ------------------------------------------------------------------- Cartesian Forces: Max 0.032792902 RMS 0.013491392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017886580 RMS 0.007495108 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04350 0.00134 0.00182 0.00695 0.01098 Eigenvalues --- 0.01259 0.01806 0.02378 0.02779 0.02938 Eigenvalues --- 0.03626 0.03731 0.04065 0.04092 0.04222 Eigenvalues --- 0.04386 0.04701 0.05027 0.05172 0.05445 Eigenvalues --- 0.06101 0.07176 0.07488 0.10959 0.12326 Eigenvalues --- 0.12513 0.12748 0.18182 0.34800 0.38941 Eigenvalues --- 0.39023 0.39198 0.39271 0.39338 0.39458 Eigenvalues --- 0.39603 0.39721 0.40072 0.40200 0.42061 Eigenvalues --- 0.46019 0.51430 Eigenvectors required to have negative eigenvalues: R7 R2 A10 D33 A16 1 0.71975 -0.47314 -0.12479 0.11305 -0.11055 D5 A5 R1 D34 R5 1 -0.10826 0.10403 0.10221 0.10153 -0.10107 RFO step: Lambda0=1.463356217D-03 Lambda=-4.30844437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.05351702 RMS(Int)= 0.00311539 Iteration 2 RMS(Cart)= 0.00240506 RMS(Int)= 0.00170707 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00170707 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65999 -0.01549 0.00000 -0.01374 -0.01329 2.64670 R2 4.28023 -0.00489 0.00000 -0.13430 -0.13416 4.14608 R3 2.03407 0.00586 0.00000 0.00874 0.00874 2.04281 R4 2.03333 0.00530 0.00000 0.00803 0.00803 2.04136 R5 2.63194 0.01100 0.00000 -0.00631 -0.00650 2.62544 R6 2.03876 0.00763 0.00000 0.01202 0.01202 2.05078 R7 4.35746 -0.01640 0.00000 -0.03330 -0.03348 4.32398 R8 2.03827 0.00849 0.00000 0.01050 0.01050 2.04877 R9 2.03780 0.00861 0.00000 0.01023 0.01023 2.04802 R10 2.63076 0.01670 0.00000 -0.00136 -0.00123 2.62953 R11 2.03831 0.00890 0.00000 0.01059 0.01059 2.04890 R12 2.03947 0.00932 0.00000 0.01084 0.01084 2.05031 R13 2.65590 0.00452 0.00000 0.00223 0.00192 2.65782 R14 2.03927 0.00832 0.00000 0.01202 0.01202 2.05129 R15 2.03906 0.00897 0.00000 0.01067 0.01067 2.04973 R16 2.04004 0.00966 0.00000 0.01147 0.01147 2.05152 A1 1.69873 0.00772 0.00000 0.05108 0.05154 1.75027 A2 2.07715 0.00200 0.00000 0.00928 0.00467 2.08182 A3 2.11055 -0.00027 0.00000 -0.00275 -0.00593 2.10462 A4 1.57709 0.00348 0.00000 0.05265 0.05222 1.62932 A5 1.48869 0.00008 0.00000 0.03571 0.03509 1.52378 A6 2.09396 -0.00242 0.00000 -0.01491 -0.01848 2.07548 A7 2.13925 0.00522 0.00000 0.00813 0.00782 2.14707 A8 2.06574 -0.00433 0.00000 -0.00678 -0.00745 2.05830 A9 2.07752 -0.00103 0.00000 -0.00353 -0.00433 2.07319 A10 1.80169 -0.00140 0.00000 -0.01383 -0.01384 1.78785 A11 1.97448 0.00482 0.00000 0.04165 0.04014 2.01462 A12 1.99270 0.00891 0.00000 0.05602 0.05213 2.04483 A13 1.89517 -0.00530 0.00000 -0.02526 -0.02520 1.86997 A14 1.85366 -0.01328 0.00000 -0.11555 -0.11447 1.73919 A15 1.93469 0.00354 0.00000 0.03566 0.02951 1.96421 A16 1.81060 0.00011 0.00000 0.00207 0.00256 1.81315 A17 1.82378 -0.01339 0.00000 -0.12327 -0.12336 1.70042 A18 1.91666 -0.00652 0.00000 -0.03186 -0.03174 1.88493 A19 1.99939 0.00743 0.00000 0.05235 0.04960 2.04899 A20 1.96912 0.00622 0.00000 0.04386 0.04217 2.01129 A21 1.93300 0.00338 0.00000 0.03515 0.02836 1.96135 A22 2.09129 0.00743 0.00000 0.02753 0.02653 2.11782 A23 2.09722 -0.00405 0.00000 -0.01463 -0.01475 2.08246 A24 2.09398 -0.00351 0.00000 -0.01484 -0.01503 2.07896 A25 1.94024 -0.01106 0.00000 -0.02555 -0.02512 1.91512 A26 1.81256 -0.01364 0.00000 -0.09569 -0.09473 1.71783 A27 1.86979 -0.00176 0.00000 -0.02414 -0.02375 1.84605 A28 1.95104 0.01354 0.00000 0.06607 0.06254 2.01358 A29 1.94919 0.00900 0.00000 0.04474 0.04332 1.99252 A30 1.93485 0.00150 0.00000 0.02067 0.01557 1.95042 D1 1.22038 -0.00086 0.00000 -0.01729 -0.01813 1.20225 D2 -1.88145 0.00340 0.00000 0.04751 0.04665 -1.83480 D3 2.86986 0.00788 0.00000 0.07414 0.07389 2.94374 D4 -0.23197 0.01215 0.00000 0.13894 0.13867 -0.09330 D5 -0.33109 -0.00553 0.00000 -0.08929 -0.08924 -0.42032 D6 2.85027 -0.00126 0.00000 -0.02449 -0.02445 2.82582 D7 -0.08441 0.00073 0.00000 0.00066 0.00099 -0.08342 D8 -2.18506 -0.00160 0.00000 -0.00801 -0.00813 -2.19319 D9 2.04960 0.00395 0.00000 0.02452 0.02390 2.07350 D10 -2.16708 -0.00243 0.00000 -0.02074 -0.02062 -2.18770 D11 2.01546 -0.00476 0.00000 -0.02941 -0.02974 1.98572 D12 -0.03306 0.00079 0.00000 0.00313 0.00229 -0.03077 D13 2.02079 0.00031 0.00000 0.00049 0.00081 2.02160 D14 -0.07986 -0.00201 0.00000 -0.00818 -0.00830 -0.08817 D15 -2.12838 0.00353 0.00000 0.02435 0.02372 -2.10466 D16 -1.20595 0.00265 0.00000 0.04341 0.04351 -1.16244 D17 3.03245 0.00746 0.00000 0.06164 0.06297 3.09542 D18 0.79806 -0.00986 0.00000 -0.07645 -0.07868 0.71938 D19 1.89562 -0.00172 0.00000 -0.02188 -0.02186 1.87376 D20 -0.14916 0.00309 0.00000 -0.00365 -0.00240 -0.15157 D21 -2.38356 -0.01423 0.00000 -0.14174 -0.14405 -2.52761 D22 -0.03050 0.00151 0.00000 0.00707 0.00701 -0.02350 D23 2.06981 0.00406 0.00000 0.01308 0.01299 2.08280 D24 -2.13944 -0.00260 0.00000 -0.02969 -0.02783 -2.16727 D25 2.06941 0.00386 0.00000 0.03603 0.03434 2.10374 D26 -2.11347 0.00641 0.00000 0.04203 0.04032 -2.07315 D27 -0.03953 -0.00026 0.00000 -0.00074 -0.00050 -0.04003 D28 -2.13230 -0.00202 0.00000 0.00146 0.00091 -2.13138 D29 -0.03199 0.00053 0.00000 0.00747 0.00690 -0.02509 D30 2.04195 -0.00613 0.00000 -0.03531 -0.03392 2.00803 D31 1.01798 0.00075 0.00000 -0.00143 -0.00249 1.01549 D32 -2.08359 0.00466 0.00000 0.05465 0.05367 -2.02992 D33 -0.95889 0.01322 0.00000 0.12014 0.12176 -0.83713 D34 2.22272 0.01714 0.00000 0.17622 0.17792 2.40064 D35 3.09118 -0.00382 0.00000 -0.01598 -0.01740 3.07378 D36 -0.01039 0.00009 0.00000 0.04010 0.03876 0.02837 D37 -1.01253 0.00154 0.00000 0.00776 0.00813 -1.00440 D38 1.00415 -0.01397 0.00000 -0.08623 -0.08839 0.91576 D39 -3.09985 0.00521 0.00000 0.02564 0.02702 -3.07283 D40 2.08911 -0.00238 0.00000 -0.04822 -0.04792 2.04120 D41 -2.17739 -0.01789 0.00000 -0.14220 -0.14444 -2.32183 D42 0.00179 0.00129 0.00000 -0.03033 -0.02902 -0.02723 Item Value Threshold Converged? Maximum Force 0.017887 0.000450 NO RMS Force 0.007495 0.000300 NO Maximum Displacement 0.259114 0.001800 NO RMS Displacement 0.053585 0.001200 NO Predicted change in Energy=-2.353527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633907 -1.592061 0.754814 2 6 0 1.169075 -0.698529 -0.181564 3 6 0 1.500770 0.614484 0.128591 4 6 0 -0.541919 1.549019 0.564139 5 6 0 -1.438940 0.508058 0.345084 6 6 0 -1.346980 -0.699569 1.060138 7 1 0 0.227085 -2.533936 0.414303 8 1 0 1.236198 -1.024422 -1.214523 9 1 0 -2.168705 0.594570 -0.453831 10 1 0 -1.311287 -0.598972 2.139542 11 1 0 -2.062054 -1.455225 0.749953 12 1 0 0.805195 -1.448652 1.811705 13 1 0 1.947610 1.184723 -0.677988 14 1 0 1.987583 0.790038 1.080824 15 1 0 -0.349412 1.833681 1.592470 16 1 0 -0.662935 2.408654 -0.086678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400574 0.000000 3 C 2.452029 1.389325 0.000000 4 C 3.359361 2.921480 2.288151 0.000000 5 C 2.979107 2.921465 2.949592 1.391486 0.000000 6 C 2.194010 2.805772 3.271727 2.439321 1.406458 7 H 1.081009 2.147352 3.408292 4.157444 3.469029 8 H 2.136178 1.085226 2.135408 3.598324 3.455030 9 H 3.754572 3.589848 3.715462 2.143285 1.085498 10 H 2.586016 3.398477 3.663886 2.772668 2.112319 11 H 2.699437 3.446812 4.166954 3.372065 2.099207 12 H 1.080243 2.160605 2.751950 3.515277 3.319012 13 H 3.389581 2.097425 1.084163 2.805948 3.601843 14 H 2.759187 2.116462 1.083768 2.690984 3.515947 15 H 3.661187 3.444574 2.655665 1.084230 2.121395 16 H 4.289012 3.608303 2.819043 1.084979 2.097824 6 7 8 9 10 6 C 0.000000 7 H 2.501936 0.000000 8 H 3.457227 2.439265 0.000000 9 H 2.154560 4.034974 3.846187 0.000000 10 H 1.084670 3.014486 4.233254 2.980821 0.000000 11 H 1.085616 2.552732 3.863059 2.379523 1.796602 12 H 2.399549 1.861394 3.086064 4.260457 2.304112 13 H 4.174441 4.240487 2.382078 4.164441 4.662666 14 H 3.652214 3.820000 3.020837 4.434874 3.732664 15 H 2.774144 4.560319 4.308378 3.005423 2.672507 16 H 3.382921 5.047010 4.082247 2.386010 3.797661 11 12 13 14 15 11 H 0.000000 12 H 3.057529 0.000000 13 H 5.008567 3.799783 0.000000 14 H 4.642224 2.635140 1.802996 0.000000 15 H 3.802615 3.486387 3.294304 2.610081 0.000000 16 H 4.193691 4.542915 2.943229 3.317864 1.802339 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 -1.209193 1.174809 0.211260 2 6 0 -1.432174 -0.052910 -0.424815 3 6 0 -1.092009 -1.273520 0.144942 4 6 0 1.193344 -1.173152 0.197088 5 6 0 1.486967 0.056390 -0.384502 6 6 0 0.982371 1.256526 0.147643 7 1 0 -1.322979 2.090427 -0.352014 8 1 0 -1.799696 -0.037108 -1.445791 9 1 0 2.042406 0.084297 -1.316711 10 1 0 1.166464 1.409466 1.205578 11 1 0 1.227939 2.138940 -0.435113 12 1 0 -1.129195 1.229930 1.287126 13 1 0 -1.360242 -2.149075 -0.435458 14 1 0 -1.292497 -1.398787 1.202612 15 1 0 1.312890 -1.258216 1.271345 16 1 0 1.579072 -2.038735 -0.331267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4858737 3.3913621 2.2030937 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2077983180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.000794 0.000212 0.017237 Ang= -1.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.520181143 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021633662 0.019056538 -0.010786216 2 6 0.014238230 -0.012111867 0.011977559 3 6 0.008340476 -0.005474635 -0.006902980 4 6 -0.012797626 0.006299992 -0.002304648 5 6 0.000270796 -0.000856119 0.012429262 6 6 -0.020230446 0.007119663 -0.002900261 7 1 0.008186005 -0.007898480 0.003395609 8 1 -0.011651894 0.002636598 -0.005046494 9 1 0.010183773 -0.006715513 -0.014825830 10 1 0.014640752 -0.005460405 0.003673076 11 1 -0.000449580 -0.005896621 0.001320898 12 1 0.003412950 -0.003248949 0.002384963 13 1 -0.002252972 0.006777144 -0.001264331 14 1 -0.010369779 0.006938211 0.008059458 15 1 0.015795526 -0.005508266 0.002335440 16 1 0.004317452 0.004342709 -0.001545505 ------------------------------------------------------------------- Cartesian Forces: Max 0.021633662 RMS 0.009149718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012732390 RMS 0.004449100 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04441 0.00135 0.00241 0.00700 0.01096 Eigenvalues --- 0.01277 0.01804 0.02502 0.02752 0.02905 Eigenvalues --- 0.03584 0.03717 0.03949 0.04189 0.04206 Eigenvalues --- 0.04311 0.04673 0.05030 0.05159 0.05395 Eigenvalues --- 0.06117 0.07170 0.07506 0.10787 0.12263 Eigenvalues --- 0.12455 0.12630 0.18105 0.34809 0.38929 Eigenvalues --- 0.39022 0.39196 0.39269 0.39335 0.39457 Eigenvalues --- 0.39601 0.39713 0.40072 0.40200 0.41989 Eigenvalues --- 0.45927 0.51403 Eigenvectors required to have negative eigenvalues: R7 R2 D33 A10 D34 1 0.71607 -0.47331 0.12445 -0.12131 0.11822 A16 D5 A5 R1 A1 1 -0.11300 -0.11267 0.10547 0.10298 0.10248 RFO step: Lambda0=1.122271649D-05 Lambda=-2.49868597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.06284196 RMS(Int)= 0.00324553 Iteration 2 RMS(Cart)= 0.00264225 RMS(Int)= 0.00173893 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00173892 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64670 -0.00506 0.00000 -0.00857 -0.00831 2.63839 R2 4.14608 -0.00415 0.00000 -0.07040 -0.07018 4.07590 R3 2.04281 0.00273 0.00000 0.00648 0.00648 2.04929 R4 2.04136 0.00244 0.00000 0.00584 0.00584 2.04721 R5 2.62544 0.00442 0.00000 -0.00010 -0.00044 2.62500 R6 2.05078 0.00329 0.00000 0.00728 0.00728 2.05806 R7 4.32398 -0.00937 0.00000 -0.14737 -0.14762 4.17636 R8 2.04877 0.00358 0.00000 0.00519 0.00519 2.05396 R9 2.04802 0.00354 0.00000 0.00509 0.00509 2.05311 R10 2.62953 0.00635 0.00000 0.00053 0.00076 2.63029 R11 2.04890 0.00358 0.00000 0.00526 0.00526 2.05416 R12 2.05031 0.00388 0.00000 0.00462 0.00462 2.05493 R13 2.65782 0.00262 0.00000 -0.00458 -0.00468 2.65314 R14 2.05129 0.00353 0.00000 0.00741 0.00741 2.05871 R15 2.04973 0.00363 0.00000 0.00508 0.00508 2.05481 R16 2.05152 0.00402 0.00000 0.00538 0.00538 2.05689 A1 1.75027 0.00432 0.00000 0.03848 0.03876 1.78902 A2 2.08182 0.00066 0.00000 0.00268 -0.00328 2.07854 A3 2.10462 -0.00061 0.00000 -0.01220 -0.01569 2.08893 A4 1.62932 0.00356 0.00000 0.08165 0.08113 1.71044 A5 1.52378 0.00116 0.00000 0.04239 0.04228 1.56606 A6 2.07548 -0.00209 0.00000 -0.02683 -0.03242 2.04306 A7 2.14707 0.00209 0.00000 -0.00284 -0.00398 2.14310 A8 2.05830 -0.00165 0.00000 0.00066 -0.00067 2.05763 A9 2.07319 -0.00078 0.00000 -0.00620 -0.00759 2.06560 A10 1.78785 -0.00059 0.00000 0.01299 0.01299 1.80084 A11 2.01462 0.00312 0.00000 0.04167 0.04055 2.05517 A12 2.04483 0.00458 0.00000 0.03438 0.03189 2.07672 A13 1.86997 -0.00351 0.00000 -0.04027 -0.04041 1.82956 A14 1.73919 -0.00876 0.00000 -0.11622 -0.11596 1.62323 A15 1.96421 0.00161 0.00000 0.02649 0.01985 1.98406 A16 1.81315 0.00046 0.00000 0.01563 0.01642 1.82957 A17 1.70042 -0.00877 0.00000 -0.10770 -0.10832 1.59210 A18 1.88493 -0.00431 0.00000 -0.04892 -0.04886 1.83607 A19 2.04899 0.00373 0.00000 0.02965 0.02778 2.07678 A20 2.01129 0.00387 0.00000 0.04447 0.04307 2.05436 A21 1.96135 0.00141 0.00000 0.02577 0.01927 1.98063 A22 2.11782 0.00381 0.00000 0.02051 0.01922 2.13705 A23 2.08246 -0.00229 0.00000 -0.01660 -0.01755 2.06492 A24 2.07896 -0.00180 0.00000 -0.01133 -0.01249 2.06647 A25 1.91512 -0.00561 0.00000 -0.03981 -0.03914 1.87598 A26 1.71783 -0.00783 0.00000 -0.08099 -0.08011 1.63772 A27 1.84605 -0.00117 0.00000 -0.00981 -0.00939 1.83666 A28 2.01358 0.00630 0.00000 0.04337 0.03903 2.05261 A29 1.99252 0.00489 0.00000 0.04096 0.03956 2.03207 A30 1.95042 0.00039 0.00000 0.01934 0.01621 1.96662 D1 1.20225 -0.00132 0.00000 -0.03867 -0.03928 1.16297 D2 -1.83480 0.00268 0.00000 0.05631 0.05587 -1.77893 D3 2.94374 0.00566 0.00000 0.08156 0.08064 3.02438 D4 -0.09330 0.00965 0.00000 0.17654 0.17579 0.08249 D5 -0.42032 -0.00515 0.00000 -0.10927 -0.10864 -0.52896 D6 2.82582 -0.00116 0.00000 -0.01429 -0.01349 2.81233 D7 -0.08342 0.00034 0.00000 0.00386 0.00475 -0.07867 D8 -2.19319 -0.00064 0.00000 0.01124 0.01081 -2.18238 D9 2.07350 0.00229 0.00000 0.02434 0.02444 2.09794 D10 -2.18770 -0.00196 0.00000 -0.02567 -0.02519 -2.21289 D11 1.98572 -0.00295 0.00000 -0.01829 -0.01913 1.96659 D12 -0.03077 -0.00002 0.00000 -0.00519 -0.00551 -0.03628 D13 2.02160 0.00016 0.00000 0.00122 0.00135 2.02295 D14 -0.08817 -0.00082 0.00000 0.00860 0.00741 -0.08075 D15 -2.10466 0.00211 0.00000 0.02170 0.02104 -2.08362 D16 -1.16244 0.00223 0.00000 0.04307 0.04320 -1.11924 D17 3.09542 0.00536 0.00000 0.06345 0.06407 -3.12369 D18 0.71938 -0.00675 0.00000 -0.07390 -0.07536 0.64402 D19 1.87376 -0.00184 0.00000 -0.05229 -0.05197 1.82179 D20 -0.15157 0.00128 0.00000 -0.03191 -0.03110 -0.18267 D21 -2.52761 -0.01082 0.00000 -0.16926 -0.17053 -2.69814 D22 -0.02350 0.00092 0.00000 0.00573 0.00565 -0.01784 D23 2.08280 0.00186 0.00000 0.00291 0.00199 2.08478 D24 -2.16727 -0.00167 0.00000 -0.03000 -0.02824 -2.19551 D25 2.10374 0.00259 0.00000 0.04154 0.03964 2.14338 D26 -2.07315 0.00353 0.00000 0.03871 0.03597 -2.03718 D27 -0.04003 0.00000 0.00000 0.00580 0.00574 -0.03428 D28 -2.13138 -0.00067 0.00000 0.00607 0.00675 -2.12464 D29 -0.02509 0.00027 0.00000 0.00324 0.00308 -0.02201 D30 2.00803 -0.00327 0.00000 -0.02966 -0.02714 1.98088 D31 1.01549 0.00050 0.00000 0.01027 0.00949 1.02499 D32 -2.02992 0.00403 0.00000 0.10112 0.10013 -1.92979 D33 -0.83713 0.00920 0.00000 0.11764 0.11860 -0.71853 D34 2.40064 0.01273 0.00000 0.20849 0.20924 2.60988 D35 3.07378 -0.00243 0.00000 -0.01576 -0.01645 3.05733 D36 0.02837 0.00110 0.00000 0.07509 0.07419 0.10256 D37 -1.00440 0.00079 0.00000 0.00749 0.00736 -0.99704 D38 0.91576 -0.00897 0.00000 -0.09401 -0.09567 0.82009 D39 -3.07283 0.00306 0.00000 0.02138 0.02226 -3.05057 D40 2.04120 -0.00276 0.00000 -0.08347 -0.08362 1.95758 D41 -2.32183 -0.01252 0.00000 -0.18497 -0.18665 -2.50848 D42 -0.02723 -0.00049 0.00000 -0.06958 -0.06873 -0.09596 Item Value Threshold Converged? Maximum Force 0.012732 0.000450 NO RMS Force 0.004449 0.000300 NO Maximum Displacement 0.272998 0.001800 NO RMS Displacement 0.063152 0.001200 NO Predicted change in Energy=-1.624416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575141 -1.566712 0.752201 2 6 0 1.146684 -0.691907 -0.173740 3 6 0 1.461974 0.626005 0.131667 4 6 0 -0.510026 1.532141 0.549266 5 6 0 -1.424778 0.502318 0.349142 6 6 0 -1.374357 -0.700767 1.071090 7 1 0 0.252284 -2.547632 0.421195 8 1 0 1.175121 -1.001959 -1.217363 9 1 0 -2.091844 0.563487 -0.509997 10 1 0 -1.249871 -0.636493 2.149387 11 1 0 -2.082151 -1.473089 0.775634 12 1 0 0.793915 -1.449751 1.806750 13 1 0 1.888837 1.240115 -0.657021 14 1 0 1.843119 0.860339 1.121722 15 1 0 -0.207849 1.778615 1.563928 16 1 0 -0.571007 2.397153 -0.106880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.445310 1.389090 0.000000 4 C 3.289629 2.865975 2.210035 0.000000 5 C 2.905687 2.883053 2.897573 1.391889 0.000000 6 C 2.156872 2.811642 3.269192 2.450561 1.403982 7 H 1.084438 2.144205 3.408687 4.152357 3.481368 8 H 2.134972 1.089078 2.133643 3.518858 3.387663 9 H 3.639189 3.489576 3.611822 2.135995 1.089421 10 H 2.479538 3.338184 3.608213 2.794769 2.137373 11 H 2.659044 3.454987 4.169138 3.399152 2.125152 12 H 1.083336 2.149678 2.749722 3.489013 3.295117 13 H 3.404406 2.125338 1.086910 2.700917 3.540728 14 H 2.763131 2.138390 1.086459 2.513228 3.377012 15 H 3.530324 3.310246 2.483584 1.087014 2.141390 16 H 4.214724 3.535141 2.706822 1.087424 2.127741 6 7 8 9 10 6 C 0.000000 7 H 2.545434 0.000000 8 H 3.439124 2.434257 0.000000 9 H 2.147780 4.005136 3.691076 0.000000 10 H 1.087360 2.982545 4.165232 3.036641 0.000000 11 H 1.088462 2.594197 3.847573 2.408440 1.811017 12 H 2.409061 1.848910 3.080762 4.212843 2.226174 13 H 4.171550 4.264726 2.418733 4.040453 4.609672 14 H 3.576558 3.825672 3.063608 4.270194 3.586529 15 H 2.784055 4.498219 4.168906 3.054035 2.694683 16 H 3.410293 5.040592 3.979459 2.416150 3.841172 11 12 13 14 15 11 H 0.000000 12 H 3.055405 0.000000 13 H 5.018240 3.808465 0.000000 14 H 4.579565 2.628043 1.819409 0.000000 15 H 3.835100 3.388929 3.101401 2.290250 0.000000 16 H 4.247489 4.508178 2.773486 3.114364 1.818261 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 -1.117703 1.210606 0.199037 2 6 0 -1.420595 -0.004573 -0.418141 3 6 0 -1.104099 -1.234081 0.145520 4 6 0 1.105394 -1.214147 0.190241 5 6 0 1.462173 0.005012 -0.378720 6 6 0 1.038446 1.235151 0.148898 7 1 0 -1.291786 2.134392 -0.341631 8 1 0 -1.749583 0.019195 -1.456068 9 1 0 1.940121 -0.001852 -1.357677 10 1 0 1.134449 1.383092 1.221860 11 1 0 1.301130 2.123603 -0.422416 12 1 0 -1.088108 1.270508 1.280310 13 1 0 -1.362886 -2.129124 -0.414212 14 1 0 -1.181753 -1.355227 1.222407 15 1 0 1.107512 -1.310972 1.272931 16 1 0 1.409203 -2.121428 -0.326511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4586375 3.5469826 2.2601189 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8143197865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.000762 -0.000489 0.018318 Ang= 2.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535798175 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013573607 0.008166518 -0.005215525 2 6 0.013355678 -0.006526348 0.004226625 3 6 0.004758224 -0.001560076 -0.003577545 4 6 -0.006760686 0.003890626 0.000744703 5 6 -0.004358169 0.002762768 0.007151418 6 6 -0.009301555 0.003633734 0.000067747 7 1 0.004755028 -0.003680925 0.002778753 8 1 -0.008005001 0.002718943 -0.001827341 9 1 0.008631937 -0.005267467 -0.008140014 10 1 0.007431608 -0.002441851 -0.000128938 11 1 0.000161913 -0.001697928 0.001224041 12 1 0.001806331 -0.002122667 0.000894342 13 1 -0.000933375 0.002381302 0.000161688 14 1 -0.004971229 0.001730888 0.001967116 15 1 0.005847675 -0.003398791 -0.000585300 16 1 0.001155229 0.001411274 0.000258230 ------------------------------------------------------------------- Cartesian Forces: Max 0.013573607 RMS 0.005088302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007089972 RMS 0.001961505 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04399 0.00131 0.00257 0.00702 0.01101 Eigenvalues --- 0.01282 0.01844 0.02617 0.02759 0.02932 Eigenvalues --- 0.03510 0.03694 0.03934 0.04178 0.04191 Eigenvalues --- 0.04246 0.04717 0.04985 0.05124 0.05383 Eigenvalues --- 0.06103 0.07133 0.07555 0.10525 0.12080 Eigenvalues --- 0.12342 0.12383 0.18021 0.34760 0.38907 Eigenvalues --- 0.39021 0.39194 0.39268 0.39333 0.39455 Eigenvalues --- 0.39600 0.39716 0.40071 0.40202 0.41885 Eigenvalues --- 0.45789 0.51380 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D33 D5 1 -0.69617 0.48308 -0.14289 -0.13785 0.12298 D21 A10 A16 A5 A1 1 0.11928 0.11646 0.11254 -0.11104 -0.10801 RFO step: Lambda0=2.163682567D-04 Lambda=-9.98829910D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05985694 RMS(Int)= 0.00815994 Iteration 2 RMS(Cart)= 0.00673183 RMS(Int)= 0.00103780 Iteration 3 RMS(Cart)= 0.00008292 RMS(Int)= 0.00103407 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63839 -0.00010 0.00000 -0.01889 -0.01907 2.61933 R2 4.07590 -0.00157 0.00000 0.15160 0.15149 4.22738 R3 2.04929 0.00107 0.00000 0.00439 0.00439 2.05368 R4 2.04721 0.00100 0.00000 0.00551 0.00551 2.05272 R5 2.62500 0.00150 0.00000 0.01314 0.01307 2.63807 R6 2.05806 0.00077 0.00000 0.00306 0.00306 2.06112 R7 4.17636 -0.00129 0.00000 -0.05883 -0.05872 4.11764 R8 2.05396 0.00086 0.00000 0.00104 0.00104 2.05500 R9 2.05311 0.00042 0.00000 0.00044 0.00044 2.05355 R10 2.63029 0.00133 0.00000 0.01056 0.01068 2.64097 R11 2.05416 0.00031 0.00000 -0.00040 -0.00040 2.05376 R12 2.05493 0.00090 0.00000 -0.00018 -0.00018 2.05476 R13 2.65314 0.00065 0.00000 -0.02659 -0.02646 2.62668 R14 2.05871 0.00084 0.00000 0.00332 0.00332 2.06203 R15 2.05481 0.00058 0.00000 -0.00141 -0.00141 2.05341 R16 2.05689 0.00077 0.00000 -0.00197 -0.00197 2.05493 A1 1.78902 0.00177 0.00000 -0.00607 -0.00649 1.78253 A2 2.07854 0.00024 0.00000 0.01535 0.01442 2.09296 A3 2.08893 -0.00059 0.00000 -0.00883 -0.00889 2.08004 A4 1.71044 0.00182 0.00000 0.05372 0.05362 1.76406 A5 1.56606 0.00110 0.00000 0.01618 0.01616 1.58222 A6 2.04306 -0.00160 0.00000 -0.03339 -0.03446 2.00860 A7 2.14310 -0.00004 0.00000 -0.00447 -0.00573 2.13737 A8 2.05763 -0.00026 0.00000 -0.00340 -0.00581 2.05182 A9 2.06560 -0.00024 0.00000 -0.01201 -0.01431 2.05129 A10 1.80084 -0.00024 0.00000 0.01515 0.01534 1.81618 A11 2.05517 0.00145 0.00000 0.02628 0.02588 2.08105 A12 2.07672 0.00093 0.00000 -0.00104 -0.00096 2.07576 A13 1.82956 -0.00154 0.00000 -0.05230 -0.05223 1.77733 A14 1.62323 -0.00298 0.00000 -0.02456 -0.02471 1.59852 A15 1.98406 0.00037 0.00000 0.00954 0.00811 1.99217 A16 1.82957 0.00011 0.00000 -0.00509 -0.00465 1.82492 A17 1.59210 -0.00271 0.00000 0.00536 0.00550 1.59759 A18 1.83607 -0.00188 0.00000 -0.06011 -0.06015 1.77592 A19 2.07678 0.00070 0.00000 -0.00689 -0.00747 2.06931 A20 2.05436 0.00160 0.00000 0.02850 0.02782 2.08218 A21 1.98063 0.00027 0.00000 0.01350 0.01300 1.99362 A22 2.13705 0.00086 0.00000 0.00983 0.00663 2.14368 A23 2.06492 -0.00060 0.00000 -0.01826 -0.02068 2.04424 A24 2.06647 -0.00067 0.00000 -0.01345 -0.01587 2.05060 A25 1.87598 -0.00160 0.00000 -0.05863 -0.05780 1.81818 A26 1.63772 -0.00315 0.00000 -0.05680 -0.05647 1.58125 A27 1.83666 -0.00130 0.00000 -0.02631 -0.02545 1.81121 A28 2.05261 0.00198 0.00000 0.02760 0.02283 2.07544 A29 2.03207 0.00197 0.00000 0.04212 0.03930 2.07137 A30 1.96662 0.00014 0.00000 0.02849 0.02525 1.99187 D1 1.16297 -0.00088 0.00000 -0.01676 -0.01707 1.14590 D2 -1.77893 0.00226 0.00000 0.10107 0.10095 -1.67798 D3 3.02438 0.00257 0.00000 0.05051 0.05026 3.07463 D4 0.08249 0.00571 0.00000 0.16834 0.16827 0.25076 D5 -0.52896 -0.00307 0.00000 -0.02974 -0.02974 -0.55870 D6 2.81233 0.00007 0.00000 0.08809 0.08828 2.90061 D7 -0.07867 0.00037 0.00000 0.02801 0.02816 -0.05051 D8 -2.18238 -0.00007 0.00000 0.03665 0.03592 -2.14646 D9 2.09794 0.00108 0.00000 0.03061 0.03077 2.12871 D10 -2.21289 -0.00108 0.00000 -0.00540 -0.00509 -2.21798 D11 1.96659 -0.00152 0.00000 0.00324 0.00267 1.96926 D12 -0.03628 -0.00036 0.00000 -0.00280 -0.00248 -0.03877 D13 2.02295 0.00025 0.00000 0.02226 0.02225 2.04520 D14 -0.08075 -0.00019 0.00000 0.03090 0.03001 -0.05075 D15 -2.08362 0.00097 0.00000 0.02486 0.02485 -2.05877 D16 -1.11924 0.00129 0.00000 -0.00974 -0.00990 -1.12914 D17 -3.12369 0.00264 0.00000 0.03131 0.03134 -3.09235 D18 0.64402 -0.00209 0.00000 -0.03019 -0.03044 0.61358 D19 1.82179 -0.00186 0.00000 -0.12714 -0.12697 1.69482 D20 -0.18267 -0.00052 0.00000 -0.08609 -0.08572 -0.26839 D21 -2.69814 -0.00525 0.00000 -0.14760 -0.14750 -2.84564 D22 -0.01784 0.00029 0.00000 0.00082 0.00155 -0.01630 D23 2.08478 0.00018 0.00000 -0.00562 -0.00538 2.07940 D24 -2.19551 -0.00065 0.00000 0.00123 0.00132 -2.19419 D25 2.14338 0.00111 0.00000 0.01375 0.01384 2.15722 D26 -2.03718 0.00099 0.00000 0.00731 0.00691 -2.03027 D27 -0.03428 0.00016 0.00000 0.01415 0.01361 -0.02067 D28 -2.12464 0.00026 0.00000 0.00633 0.00718 -2.11746 D29 -0.02201 0.00015 0.00000 -0.00011 0.00024 -0.02177 D30 1.98088 -0.00068 0.00000 0.00673 0.00694 1.98783 D31 1.02499 0.00070 0.00000 0.06852 0.06926 1.09425 D32 -1.92979 0.00336 0.00000 0.20728 0.20746 -1.72233 D33 -0.71853 0.00363 0.00000 0.06771 0.06820 -0.65033 D34 2.60988 0.00630 0.00000 0.20647 0.20639 2.81627 D35 3.05733 -0.00070 0.00000 0.00503 0.00517 3.06251 D36 0.10256 0.00196 0.00000 0.14379 0.14336 0.24592 D37 -0.99704 -0.00051 0.00000 -0.06052 -0.06067 -1.05771 D38 0.82009 -0.00443 0.00000 -0.15332 -0.15460 0.66549 D39 -3.05057 0.00110 0.00000 -0.01034 -0.00927 -3.05984 D40 1.95758 -0.00317 0.00000 -0.19989 -0.19981 1.75777 D41 -2.50848 -0.00709 0.00000 -0.29269 -0.29374 -2.80222 D42 -0.09596 -0.00157 0.00000 -0.14971 -0.14841 -0.24437 Item Value Threshold Converged? Maximum Force 0.007090 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.296248 0.001800 NO RMS Displacement 0.061970 0.001200 NO Predicted change in Energy=-7.098585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579762 -1.575237 0.735224 2 6 0 1.134654 -0.695080 -0.180560 3 6 0 1.438394 0.628810 0.141766 4 6 0 -0.501108 1.530796 0.557239 5 6 0 -1.420606 0.499832 0.345666 6 6 0 -1.431508 -0.666836 1.101184 7 1 0 0.302007 -2.578473 0.423108 8 1 0 1.056929 -0.951435 -1.237851 9 1 0 -1.935076 0.481693 -0.616447 10 1 0 -1.222648 -0.605315 2.165763 11 1 0 -2.126273 -1.458035 0.829538 12 1 0 0.831038 -1.473191 1.787073 13 1 0 1.829664 1.287078 -0.630351 14 1 0 1.793288 0.857975 1.142981 15 1 0 -0.207053 1.763586 1.577280 16 1 0 -0.496273 2.385694 -0.114633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386088 0.000000 3 C 2.438701 1.396008 0.000000 4 C 3.293539 2.859124 2.178960 0.000000 5 C 2.908460 2.869509 2.869163 1.397543 0.000000 6 C 2.237036 2.868598 3.291735 2.447673 1.389978 7 H 1.086760 2.145900 3.414264 4.189162 3.528365 8 H 2.123638 1.090698 2.132143 3.436757 3.279007 9 H 3.518861 3.316328 3.460756 2.129418 1.091178 10 H 2.497173 3.327185 3.563815 2.769646 2.138525 11 H 2.710213 3.498005 4.187458 3.412978 2.136666 12 H 1.086251 2.137574 2.737577 3.508710 3.322706 13 H 3.408796 2.148092 1.087461 2.627217 3.483765 14 H 2.749442 2.144188 1.086691 2.461713 3.330629 15 H 3.532120 3.306844 2.460877 1.086804 2.141649 16 H 4.191548 3.486465 2.625894 1.087330 2.150056 6 7 8 9 10 6 C 0.000000 7 H 2.668187 0.000000 8 H 3.427011 2.444575 0.000000 9 H 2.126723 3.930627 3.375218 0.000000 10 H 1.086617 3.042166 4.111065 3.070803 0.000000 11 H 1.087422 2.705016 3.829297 2.426926 1.824600 12 H 2.497953 1.833555 3.077893 4.153296 2.261469 13 H 4.177467 4.287890 2.444814 3.849949 4.551484 14 H 3.567367 3.814619 3.079700 4.139791 3.504736 15 H 2.762772 4.521586 4.110226 3.072744 2.643755 16 H 3.416257 5.056617 3.848440 2.438686 3.830660 11 12 13 14 15 11 H 0.000000 12 H 3.108503 0.000000 13 H 5.031536 3.802667 0.000000 14 H 4.563453 2.602905 1.824872 0.000000 15 H 3.823790 3.405638 3.041202 2.238327 0.000000 16 H 4.280492 4.502137 2.623529 3.026154 1.825716 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 -1.137244 1.209315 0.191095 2 6 0 -1.424310 -0.002614 -0.417231 3 6 0 -1.085647 -1.228617 0.158148 4 6 0 1.093020 -1.214178 0.190842 5 6 0 1.445089 0.005569 -0.393446 6 6 0 1.099434 1.233281 0.159079 7 1 0 -1.363320 2.140301 -0.321938 8 1 0 -1.646931 0.008866 -1.484906 9 1 0 1.728018 -0.010813 -1.447179 10 1 0 1.125011 1.349194 1.239193 11 1 0 1.340812 2.139687 -0.391057 12 1 0 -1.134777 1.270004 1.275647 13 1 0 -1.294426 -2.146552 -0.386258 14 1 0 -1.131301 -1.332639 1.238885 15 1 0 1.106412 -1.294258 1.274609 16 1 0 1.328447 -2.140321 -0.327925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456990 3.5454599 2.2669199 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8777272410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000464 -0.002652 0.000636 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542452876 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235520 -0.000768252 -0.001197148 2 6 0.004218539 -0.002635676 -0.000473457 3 6 -0.002755689 0.003758688 -0.000115541 4 6 0.002862021 -0.000371620 0.000116191 5 6 -0.002238795 0.000196478 -0.000817564 6 6 -0.006497125 0.003494527 0.001826496 7 1 0.000595443 -0.000276783 0.000568457 8 1 -0.002521740 0.001001656 -0.000171233 9 1 0.003214072 -0.002045073 -0.001791910 10 1 0.003513577 -0.001367464 -0.000222007 11 1 0.000622153 -0.000900362 0.000401672 12 1 -0.001211342 0.000152669 0.000464718 13 1 0.000510998 -0.000221273 0.000284913 14 1 -0.000590683 -0.000087269 0.000380560 15 1 0.001464478 -0.000424362 0.000002096 16 1 -0.000950387 0.000494115 0.000743759 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497125 RMS 0.001874839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908789 RMS 0.000775313 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04447 0.00141 0.00512 0.00698 0.01102 Eigenvalues --- 0.01419 0.01851 0.02602 0.02727 0.02907 Eigenvalues --- 0.03466 0.03679 0.03920 0.04077 0.04177 Eigenvalues --- 0.04243 0.04671 0.04952 0.05112 0.05363 Eigenvalues --- 0.06038 0.07083 0.07553 0.10397 0.11632 Eigenvalues --- 0.11955 0.12302 0.17938 0.34720 0.38890 Eigenvalues --- 0.39019 0.39193 0.39267 0.39334 0.39454 Eigenvalues --- 0.39599 0.39715 0.40071 0.40200 0.41785 Eigenvalues --- 0.45728 0.51392 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D34 D5 1 0.69092 -0.49632 0.12977 0.12127 -0.12038 A10 A16 A5 A1 D6 1 -0.11607 -0.11081 0.11043 0.10981 -0.10854 RFO step: Lambda0=2.061881372D-04 Lambda=-1.78786161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03362670 RMS(Int)= 0.00118236 Iteration 2 RMS(Cart)= 0.00118972 RMS(Int)= 0.00034187 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00034187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61933 0.00092 0.00000 0.00896 0.00903 2.62836 R2 4.22738 0.00068 0.00000 0.01406 0.01397 4.24135 R3 2.05368 -0.00006 0.00000 0.00030 0.00030 2.05398 R4 2.05272 0.00018 0.00000 0.00150 0.00150 2.05422 R5 2.63807 0.00196 0.00000 -0.00092 -0.00078 2.63730 R6 2.06112 0.00011 0.00000 0.00109 0.00109 2.06221 R7 4.11764 -0.00279 0.00000 0.08934 0.08943 4.20707 R8 2.05500 -0.00015 0.00000 -0.00061 -0.00061 2.05440 R9 2.05355 0.00014 0.00000 0.00065 0.00065 2.05420 R10 2.64097 0.00157 0.00000 -0.00583 -0.00593 2.63504 R11 2.05376 0.00031 0.00000 0.00004 0.00004 2.05381 R12 2.05476 -0.00008 0.00000 -0.00069 -0.00069 2.05406 R13 2.62668 0.00029 0.00000 -0.00450 -0.00461 2.62207 R14 2.06203 0.00010 0.00000 0.00033 0.00033 2.06236 R15 2.05341 0.00038 0.00000 -0.00076 -0.00076 2.05264 R16 2.05493 0.00016 0.00000 -0.00227 -0.00227 2.05266 A1 1.78253 0.00028 0.00000 0.00907 0.00878 1.79131 A2 2.09296 0.00022 0.00000 0.00629 0.00626 2.09922 A3 2.08004 0.00018 0.00000 0.00435 0.00445 2.08449 A4 1.76406 0.00020 0.00000 -0.00150 -0.00141 1.76265 A5 1.58222 -0.00086 0.00000 -0.01732 -0.01726 1.56495 A6 2.00860 -0.00025 0.00000 -0.00688 -0.00697 2.00163 A7 2.13737 -0.00025 0.00000 0.00350 0.00345 2.14082 A8 2.05182 0.00002 0.00000 -0.00979 -0.01028 2.04154 A9 2.05129 -0.00005 0.00000 -0.00714 -0.00765 2.04365 A10 1.81618 0.00012 0.00000 -0.01739 -0.01741 1.79877 A11 2.08105 -0.00008 0.00000 0.00405 0.00402 2.08507 A12 2.07576 -0.00002 0.00000 -0.00725 -0.00733 2.06843 A13 1.77733 0.00023 0.00000 0.01169 0.01172 1.78905 A14 1.59852 -0.00032 0.00000 -0.00640 -0.00658 1.59194 A15 1.99217 0.00008 0.00000 0.01009 0.01011 2.00227 A16 1.82492 0.00056 0.00000 -0.02203 -0.02237 1.80255 A17 1.59759 -0.00049 0.00000 -0.00966 -0.00964 1.58795 A18 1.77592 -0.00007 0.00000 0.01003 0.01020 1.78612 A19 2.06931 0.00026 0.00000 -0.00060 -0.00093 2.06838 A20 2.08218 -0.00021 0.00000 0.00613 0.00627 2.08845 A21 1.99362 -0.00007 0.00000 0.00662 0.00658 2.00020 A22 2.14368 -0.00012 0.00000 -0.00381 -0.00470 2.13897 A23 2.04424 0.00015 0.00000 -0.00110 -0.00121 2.04303 A24 2.05060 -0.00019 0.00000 -0.00805 -0.00807 2.04253 A25 1.81818 -0.00072 0.00000 -0.01931 -0.01961 1.79856 A26 1.58125 -0.00167 0.00000 -0.02503 -0.02477 1.55648 A27 1.81121 -0.00069 0.00000 -0.04595 -0.04533 1.76589 A28 2.07544 0.00094 0.00000 0.01177 0.01060 2.08604 A29 2.07137 0.00075 0.00000 0.02592 0.02454 2.09591 A30 1.99187 -0.00001 0.00000 0.01220 0.01040 2.00227 D1 1.14590 -0.00056 0.00000 -0.00205 -0.00210 1.14380 D2 -1.67798 0.00045 0.00000 0.04789 0.04781 -1.63016 D3 3.07463 -0.00002 0.00000 0.00520 0.00516 3.07979 D4 0.25076 0.00099 0.00000 0.05514 0.05507 0.30583 D5 -0.55870 0.00025 0.00000 0.01178 0.01181 -0.54689 D6 2.90061 0.00125 0.00000 0.06172 0.06173 2.96234 D7 -0.05051 0.00034 0.00000 0.03454 0.03427 -0.01624 D8 -2.14646 -0.00003 0.00000 0.03277 0.03288 -2.11358 D9 2.12871 0.00052 0.00000 0.03281 0.03279 2.16149 D10 -2.21798 -0.00009 0.00000 0.02479 0.02459 -2.19340 D11 1.96926 -0.00046 0.00000 0.02303 0.02320 1.99245 D12 -0.03877 0.00009 0.00000 0.02306 0.02310 -0.01566 D13 2.04520 0.00034 0.00000 0.03586 0.03560 2.08080 D14 -0.05075 -0.00003 0.00000 0.03410 0.03421 -0.01654 D15 -2.05877 0.00052 0.00000 0.03413 0.03412 -2.02465 D16 -1.12914 0.00043 0.00000 -0.00233 -0.00233 -1.13147 D17 -3.09235 0.00010 0.00000 -0.00666 -0.00662 -3.09897 D18 0.61358 0.00011 0.00000 -0.02303 -0.02295 0.59063 D19 1.69482 -0.00056 0.00000 -0.05271 -0.05275 1.64207 D20 -0.26839 -0.00089 0.00000 -0.05704 -0.05703 -0.32543 D21 -2.84564 -0.00088 0.00000 -0.07342 -0.07336 -2.91900 D22 -0.01630 -0.00003 0.00000 0.00052 0.00065 -0.01565 D23 2.07940 0.00019 0.00000 -0.00716 -0.00695 2.07245 D24 -2.19419 -0.00001 0.00000 -0.00142 -0.00127 -2.19547 D25 2.15722 0.00004 0.00000 0.00286 0.00285 2.16007 D26 -2.03027 0.00026 0.00000 -0.00482 -0.00475 -2.03502 D27 -0.02067 0.00006 0.00000 0.00092 0.00092 -0.01975 D28 -2.11746 0.00008 0.00000 0.01319 0.01314 -2.10432 D29 -0.02177 0.00029 0.00000 0.00550 0.00554 -0.01623 D30 1.98783 0.00010 0.00000 0.01125 0.01121 1.99904 D31 1.09425 0.00070 0.00000 0.04736 0.04729 1.14154 D32 -1.72233 0.00129 0.00000 0.09455 0.09461 -1.62772 D33 -0.65033 0.00085 0.00000 0.07230 0.07228 -0.57805 D34 2.81627 0.00145 0.00000 0.11949 0.11961 2.93588 D35 3.06251 0.00091 0.00000 0.04734 0.04722 3.10972 D36 0.24592 0.00150 0.00000 0.09453 0.09455 0.34047 D37 -1.05771 -0.00028 0.00000 -0.06577 -0.06577 -1.12348 D38 0.66549 -0.00238 0.00000 -0.10314 -0.10356 0.56193 D39 -3.05984 0.00071 0.00000 -0.00787 -0.00728 -3.06713 D40 1.75777 -0.00081 0.00000 -0.11191 -0.11189 1.64588 D41 -2.80222 -0.00291 0.00000 -0.14928 -0.14968 -2.95190 D42 -0.24437 0.00017 0.00000 -0.05401 -0.05341 -0.29777 Item Value Threshold Converged? Maximum Force 0.002909 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.156854 0.001800 NO RMS Displacement 0.033667 0.001200 NO Predicted change in Energy=-9.144375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566186 -1.573715 0.725706 2 6 0 1.134194 -0.691252 -0.187059 3 6 0 1.458542 0.625977 0.140656 4 6 0 -0.525942 1.542931 0.561806 5 6 0 -1.417591 0.495256 0.334417 6 6 0 -1.440753 -0.649016 1.118872 7 1 0 0.276106 -2.573607 0.413519 8 1 0 1.004326 -0.922475 -1.245620 9 1 0 -1.852072 0.420994 -0.663963 10 1 0 -1.185566 -0.580896 2.172483 11 1 0 -2.104508 -1.470327 0.864409 12 1 0 0.808945 -1.480185 1.781164 13 1 0 1.863860 1.283161 -0.624655 14 1 0 1.797976 0.840860 1.150735 15 1 0 -0.229785 1.759251 1.584885 16 1 0 -0.528726 2.404903 -0.100375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390868 0.000000 3 C 2.444837 1.395597 0.000000 4 C 3.306522 2.882434 2.226286 0.000000 5 C 2.892942 2.862052 2.885614 1.394405 0.000000 6 C 2.244427 2.887489 3.314879 2.439638 1.387539 7 H 1.086919 2.154129 3.421981 4.196565 3.506107 8 H 2.121840 1.091274 2.127387 3.418587 3.220583 9 H 3.428997 3.222160 3.413150 2.126000 1.091353 10 H 2.479413 3.310726 3.546290 2.745911 2.142528 11 H 2.676291 3.493098 4.196860 3.415137 2.148549 12 H 1.087047 2.145252 2.747573 3.522497 3.309517 13 H 3.416017 2.149933 1.087141 2.680733 3.508352 14 H 2.743744 2.139548 1.087037 2.498067 3.335519 15 H 3.532764 3.317407 2.494104 1.086827 2.138279 16 H 4.208401 3.515536 2.678041 1.086962 2.150785 6 7 8 9 10 6 C 0.000000 7 H 2.673795 0.000000 8 H 3.412332 2.451385 0.000000 9 H 2.119577 3.828544 3.209711 0.000000 10 H 1.086213 3.033371 4.073786 3.081143 0.000000 11 H 1.086219 2.662302 3.797000 2.444737 1.829372 12 H 2.488095 1.830285 3.083931 4.083398 2.222594 13 H 4.206384 4.298074 2.447290 3.814844 4.538468 14 H 3.565125 3.810271 3.079244 4.097837 3.459318 15 H 2.735574 4.516823 4.089797 3.078972 2.595203 16 H 3.412445 5.069261 3.838395 2.450464 3.809504 11 12 13 14 15 11 H 0.000000 12 H 3.054300 0.000000 13 H 5.054400 3.812727 0.000000 14 H 4.544552 2.600552 1.830841 0.000000 15 H 3.803136 3.407555 3.080921 2.267982 0.000000 16 H 4.293169 4.519232 2.694001 3.070024 1.829298 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 -1.113375 1.226809 0.185663 2 6 0 -1.429330 0.012294 -0.414038 3 6 0 -1.123009 -1.217955 0.169354 4 6 0 1.103201 -1.226735 0.185563 5 6 0 1.432632 -0.010357 -0.411316 6 6 0 1.130955 1.212698 0.170399 7 1 0 -1.318261 2.161883 -0.329166 8 1 0 -1.601172 0.022286 -1.491651 9 1 0 1.608292 -0.017377 -1.488417 10 1 0 1.123331 1.303207 1.252808 11 1 0 1.343721 2.135765 -0.361154 12 1 0 -1.099192 1.299333 1.270196 13 1 0 -1.358150 -2.135867 -0.363581 14 1 0 -1.154208 -1.300579 1.252797 15 1 0 1.113689 -1.291919 1.270383 16 1 0 1.335504 -2.157252 -0.325966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354772 3.5198115 2.2604475 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5839868013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000074 -0.002481 0.006748 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542979456 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0103 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 0.000616379 0.000895153 -0.000706371 2 6 -0.001006956 -0.001137907 0.000427477 3 6 -0.001996208 -0.000330627 0.000724801 4 6 0.001868534 -0.000503990 0.000298824 5 6 0.000193492 0.000141140 -0.001944480 6 6 -0.000127978 -0.001305929 0.001089292 7 1 0.000450057 0.000214758 -0.000259484 8 1 0.000450821 -0.000143342 0.000038988 9 1 -0.000511997 0.000346551 0.000268882 10 1 -0.000345732 0.000382764 0.000239450 11 1 -0.000520731 -0.000015445 0.000061310 12 1 0.000464855 -0.000036660 -0.000442077 13 1 -0.000441461 0.000378166 0.000422318 14 1 -0.000408566 0.000925070 -0.000053898 15 1 0.000617074 0.000395260 -0.000049283 16 1 0.000698417 -0.000204961 -0.000115748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996208 RMS 0.000707171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002977202 RMS 0.000519400 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04187 0.00132 0.00677 0.00787 0.01088 Eigenvalues --- 0.01364 0.01947 0.02604 0.02702 0.02900 Eigenvalues --- 0.03447 0.03664 0.03950 0.04062 0.04166 Eigenvalues --- 0.04357 0.04657 0.04949 0.05129 0.05441 Eigenvalues --- 0.06020 0.07056 0.07538 0.10332 0.11424 Eigenvalues --- 0.11765 0.12277 0.17864 0.34732 0.38887 Eigenvalues --- 0.39021 0.39192 0.39268 0.39333 0.39454 Eigenvalues --- 0.39599 0.39715 0.40071 0.40201 0.41799 Eigenvalues --- 0.45713 0.51384 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D5 D6 1 -0.65705 0.51647 -0.14247 0.13504 0.13463 A5 D33 D38 A1 A10 1 -0.11917 -0.11569 -0.11478 -0.11393 0.10964 RFO step: Lambda0=1.359032112D-04 Lambda=-3.63435366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01440065 RMS(Int)= 0.00023203 Iteration 2 RMS(Cart)= 0.00019354 RMS(Int)= 0.00015201 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62836 -0.00171 0.00000 0.00571 0.00575 2.63411 R2 4.24135 0.00096 0.00000 -0.08226 -0.08230 4.15905 R3 2.05398 -0.00024 0.00000 -0.00044 -0.00044 2.05354 R4 2.05422 -0.00033 0.00000 -0.00091 -0.00091 2.05331 R5 2.63730 0.00010 0.00000 -0.00525 -0.00523 2.63207 R6 2.06221 -0.00006 0.00000 -0.00034 -0.00034 2.06187 R7 4.20707 -0.00298 0.00000 -0.03772 -0.03769 4.16938 R8 2.05440 -0.00023 0.00000 -0.00027 -0.00027 2.05412 R9 2.05420 0.00001 0.00000 -0.00028 -0.00028 2.05392 R10 2.63504 0.00088 0.00000 -0.00319 -0.00320 2.63185 R11 2.05381 0.00020 0.00000 0.00012 0.00012 2.05393 R12 2.05406 -0.00009 0.00000 0.00022 0.00022 2.05428 R13 2.62207 0.00149 0.00000 0.01190 0.01185 2.63391 R14 2.06236 -0.00007 0.00000 -0.00025 -0.00025 2.06211 R15 2.05264 0.00017 0.00000 0.00131 0.00131 2.05395 R16 2.05266 0.00032 0.00000 0.00150 0.00150 2.05416 A1 1.79131 0.00026 0.00000 0.02267 0.02278 1.81409 A2 2.09922 -0.00026 0.00000 -0.01447 -0.01510 2.08411 A3 2.08449 -0.00021 0.00000 -0.01056 -0.01128 2.07320 A4 1.76265 0.00036 0.00000 0.01688 0.01706 1.77971 A5 1.56495 0.00002 0.00000 0.02011 0.02021 1.58516 A6 2.00163 0.00018 0.00000 -0.00257 -0.00324 1.99838 A7 2.14082 -0.00037 0.00000 -0.00870 -0.00883 2.13198 A8 2.04154 0.00031 0.00000 0.00296 0.00299 2.04453 A9 2.04365 0.00010 0.00000 0.00114 0.00115 2.04479 A10 1.79877 0.00083 0.00000 0.00797 0.00800 1.80677 A11 2.08507 0.00006 0.00000 0.00526 0.00529 2.09036 A12 2.06843 0.00048 0.00000 0.00882 0.00877 2.07719 A13 1.78905 -0.00079 0.00000 -0.00523 -0.00530 1.78375 A14 1.59194 -0.00069 0.00000 -0.02119 -0.02116 1.57078 A15 2.00227 -0.00022 0.00000 -0.00523 -0.00539 1.99688 A16 1.80255 0.00011 0.00000 0.00258 0.00256 1.80512 A17 1.58795 -0.00035 0.00000 -0.01306 -0.01308 1.57487 A18 1.78612 -0.00046 0.00000 0.00033 0.00036 1.78648 A19 2.06838 0.00044 0.00000 0.00610 0.00614 2.07452 A20 2.08845 0.00011 0.00000 0.00131 0.00125 2.08970 A21 2.00020 -0.00019 0.00000 -0.00247 -0.00251 1.99769 A22 2.13897 -0.00043 0.00000 -0.00317 -0.00311 2.13586 A23 2.04303 0.00017 0.00000 0.00249 0.00246 2.04549 A24 2.04253 0.00029 0.00000 0.00219 0.00215 2.04468 A25 1.79856 -0.00075 0.00000 0.00302 0.00290 1.80146 A26 1.55648 0.00045 0.00000 0.02668 0.02675 1.58322 A27 1.76589 0.00066 0.00000 0.00524 0.00534 1.77122 A28 2.08604 -0.00017 0.00000 -0.00700 -0.00722 2.07882 A29 2.09591 0.00003 0.00000 -0.00655 -0.00666 2.08925 A30 2.00227 -0.00001 0.00000 -0.00224 -0.00254 1.99973 D1 1.14380 -0.00026 0.00000 -0.02588 -0.02591 1.11789 D2 -1.63016 -0.00040 0.00000 -0.01205 -0.01208 -1.64224 D3 3.07979 0.00026 0.00000 0.00459 0.00435 3.08414 D4 0.30583 0.00011 0.00000 0.01842 0.01818 0.32401 D5 -0.54689 -0.00038 0.00000 -0.06011 -0.05990 -0.60678 D6 2.96234 -0.00052 0.00000 -0.04628 -0.04607 2.91627 D7 -0.01624 0.00002 0.00000 0.01216 0.01224 -0.00400 D8 -2.11358 0.00017 0.00000 0.01211 0.01212 -2.10145 D9 2.16149 0.00004 0.00000 0.00835 0.00832 2.16981 D10 -2.19340 0.00006 0.00000 0.01227 0.01228 -2.18111 D11 1.99245 0.00020 0.00000 0.01222 0.01217 2.00463 D12 -0.01566 0.00007 0.00000 0.00846 0.00836 -0.00730 D13 2.08080 -0.00016 0.00000 0.00921 0.00932 2.09012 D14 -0.01654 -0.00002 0.00000 0.00915 0.00921 -0.00733 D15 -2.02465 -0.00015 0.00000 0.00540 0.00540 -2.01925 D16 -1.13147 -0.00025 0.00000 0.02127 0.02122 -1.11026 D17 -3.09897 0.00011 0.00000 0.01956 0.01952 -3.07946 D18 0.59063 -0.00043 0.00000 0.00370 0.00365 0.59429 D19 1.64207 -0.00006 0.00000 0.00777 0.00774 1.64982 D20 -0.32543 0.00030 0.00000 0.00606 0.00604 -0.31938 D21 -2.91900 -0.00024 0.00000 -0.00979 -0.00982 -2.92882 D22 -0.01565 -0.00002 0.00000 0.01028 0.01018 -0.00546 D23 2.07245 0.00035 0.00000 0.01334 0.01329 2.08573 D24 -2.19547 0.00001 0.00000 0.00756 0.00751 -2.18795 D25 2.16007 0.00006 0.00000 0.01730 0.01719 2.17726 D26 -2.03502 0.00043 0.00000 0.02036 0.02030 -2.01473 D27 -0.01975 0.00009 0.00000 0.01458 0.01452 -0.00523 D28 -2.10432 -0.00045 0.00000 0.00579 0.00579 -2.09853 D29 -0.01623 -0.00008 0.00000 0.00885 0.00889 -0.00734 D30 1.99904 -0.00042 0.00000 0.00307 0.00312 2.00216 D31 1.14154 0.00006 0.00000 -0.01411 -0.01417 1.12737 D32 -1.62772 -0.00012 0.00000 -0.01926 -0.01928 -1.64700 D33 -0.57805 0.00027 0.00000 -0.00212 -0.00215 -0.58020 D34 2.93588 0.00009 0.00000 -0.00727 -0.00727 2.92861 D35 3.10972 -0.00039 0.00000 -0.01120 -0.01125 3.09848 D36 0.34047 -0.00056 0.00000 -0.01635 -0.01636 0.32411 D37 -1.12348 0.00013 0.00000 0.00186 0.00191 -1.12157 D38 0.56193 0.00017 0.00000 0.03325 0.03318 0.59511 D39 -3.06713 -0.00018 0.00000 -0.00373 -0.00363 -3.07076 D40 1.64588 0.00028 0.00000 0.00707 0.00709 1.65296 D41 -2.95190 0.00032 0.00000 0.03846 0.03836 -2.91354 D42 -0.29777 -0.00002 0.00000 0.00148 0.00154 -0.29623 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.061853 0.001800 NO RMS Displacement 0.014397 0.001200 NO Predicted change in Energy=-1.178024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541203 -1.564261 0.722598 2 6 0 1.134882 -0.690829 -0.187158 3 6 0 1.449216 0.624721 0.145253 4 6 0 -0.517428 1.537403 0.554242 5 6 0 -1.411007 0.491902 0.334931 6 6 0 -1.423481 -0.657113 1.123795 7 1 0 0.265844 -2.564756 0.399992 8 1 0 1.020897 -0.923037 -1.247146 9 1 0 -1.861057 0.420134 -0.656566 10 1 0 -1.184909 -0.575222 2.181026 11 1 0 -2.094552 -1.474889 0.873788 12 1 0 0.808760 -1.487169 1.772881 13 1 0 1.858159 1.289563 -0.611258 14 1 0 1.765245 0.850872 1.160294 15 1 0 -0.208120 1.758306 1.572507 16 1 0 -0.518462 2.396236 -0.112199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393913 0.000000 3 C 2.439151 1.392831 0.000000 4 C 3.281670 2.871379 2.206342 0.000000 5 C 2.861681 2.855342 2.869581 1.392714 0.000000 6 C 2.200877 2.874883 3.294394 2.441561 1.393807 7 H 1.086686 2.147457 3.411455 4.179116 3.487007 8 H 2.126303 1.091094 2.125509 3.415436 3.227875 9 H 3.407458 3.229587 3.412137 2.125955 1.091220 10 H 2.466713 3.317091 3.538764 2.748662 2.144281 11 H 2.641600 3.488495 4.182992 3.415162 2.150783 12 H 1.086565 2.140623 2.742159 3.520211 3.303299 13 H 3.414361 2.150569 1.086995 2.657673 3.495566 14 H 2.742759 2.142388 1.086888 2.459516 3.301312 15 H 3.510454 3.301263 2.463500 1.086892 2.140633 16 H 4.183935 3.502732 2.660132 1.087078 2.150128 6 7 8 9 10 6 C 0.000000 7 H 2.648926 0.000000 8 H 3.415708 2.445078 0.000000 9 H 2.126410 3.814392 3.233969 0.000000 10 H 1.086904 3.038916 4.091323 3.082181 0.000000 11 H 1.087013 2.642680 3.809058 2.446961 1.829132 12 H 2.468441 1.827779 3.079579 4.082638 2.230010 13 H 4.191553 4.291138 2.449686 3.819755 4.531505 14 H 3.527509 3.806938 3.081651 4.078796 3.432061 15 H 2.740929 4.504253 4.080506 3.080855 2.601877 16 H 3.416091 5.048654 3.830836 2.450280 3.812164 11 12 13 14 15 11 H 0.000000 12 H 3.039365 0.000000 13 H 5.046928 3.807308 0.000000 14 H 4.515449 2.599339 1.827424 0.000000 15 H 3.807937 3.406949 3.042706 2.210775 0.000000 16 H 4.294396 4.516179 2.668728 3.036890 1.827977 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 -1.077837 1.233979 0.179761 2 6 0 -1.430415 0.021267 -0.410165 3 6 0 -1.122695 -1.204755 0.174776 4 6 0 1.083431 -1.235490 0.178015 5 6 0 1.424608 -0.021340 -0.412825 6 6 0 1.122854 1.205752 0.175297 7 1 0 -1.292374 2.163174 -0.341254 8 1 0 -1.619722 0.026872 -1.484697 9 1 0 1.613824 -0.025365 -1.487508 10 1 0 1.139656 1.291184 1.258708 11 1 0 1.350031 2.127357 -0.354451 12 1 0 -1.090254 1.311819 1.263463 13 1 0 -1.364534 -2.127354 -0.346649 14 1 0 -1.125423 -1.287277 1.258523 15 1 0 1.085231 -1.310121 1.262340 16 1 0 1.303888 -2.166759 -0.337617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429129 3.5731078 2.2827821 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2205023419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000158 -0.000995 0.004017 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543062875 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466188 -0.000326171 -0.000316588 2 6 -0.000357701 0.000613876 0.000070010 3 6 0.000456692 -0.000101244 0.000002291 4 6 -0.000848586 -0.000018973 0.000336039 5 6 -0.000924838 0.000639621 0.000430667 6 6 0.001465029 -0.000580389 -0.000981232 7 1 -0.000192535 -0.000344481 0.000307082 8 1 0.000088918 0.000016511 -0.000034280 9 1 0.000273392 -0.000089380 -0.000013818 10 1 -0.000116765 0.000052856 -0.000124135 11 1 -0.000432721 0.000365298 0.000402365 12 1 -0.000216788 -0.000045659 0.000289622 13 1 -0.000062294 0.000039082 -0.000029281 14 1 0.000273213 -0.000215138 -0.000154090 15 1 -0.000225177 0.000201162 -0.000043238 16 1 0.000353973 -0.000206971 -0.000141414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465029 RMS 0.000415921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626826 RMS 0.000188343 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04420 0.00012 0.00676 0.00761 0.01083 Eigenvalues --- 0.01407 0.02149 0.02619 0.02779 0.02999 Eigenvalues --- 0.03477 0.03673 0.03950 0.04115 0.04240 Eigenvalues --- 0.04326 0.04656 0.04953 0.05175 0.05417 Eigenvalues --- 0.06076 0.07055 0.07596 0.10377 0.11414 Eigenvalues --- 0.11723 0.12275 0.17838 0.34739 0.38889 Eigenvalues --- 0.39021 0.39193 0.39268 0.39333 0.39454 Eigenvalues --- 0.39600 0.39718 0.40071 0.40216 0.41831 Eigenvalues --- 0.45692 0.51384 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D41 D6 1 0.64680 -0.53496 -0.14172 0.13684 -0.13622 A5 D38 A1 R1 A10 1 0.12079 0.11988 0.11278 0.10681 -0.10589 RFO step: Lambda0=2.887480852D-06 Lambda=-1.67554439D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07982378 RMS(Int)= 0.00265127 Iteration 2 RMS(Cart)= 0.00334404 RMS(Int)= 0.00067581 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00067580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63411 0.00039 0.00000 0.00692 0.00695 2.64107 R2 4.15905 -0.00006 0.00000 -0.06446 -0.06434 4.09471 R3 2.05354 0.00028 0.00000 0.00201 0.00201 2.05555 R4 2.05331 0.00022 0.00000 0.00101 0.00101 2.05433 R5 2.63207 -0.00004 0.00000 -0.00142 -0.00153 2.63054 R6 2.06187 0.00002 0.00000 0.00027 0.00027 2.06214 R7 4.16938 0.00059 0.00000 -0.01774 -0.01784 4.15154 R8 2.05412 0.00002 0.00000 -0.00023 -0.00023 2.05390 R9 2.05392 -0.00011 0.00000 -0.00020 -0.00020 2.05372 R10 2.63185 -0.00029 0.00000 0.00841 0.00846 2.64031 R11 2.05393 -0.00006 0.00000 -0.00037 -0.00037 2.05355 R12 2.05428 -0.00008 0.00000 0.00080 0.00080 2.05508 R13 2.63391 -0.00009 0.00000 -0.00650 -0.00649 2.62742 R14 2.06211 -0.00009 0.00000 -0.00060 -0.00060 2.06151 R15 2.05395 -0.00014 0.00000 0.00043 0.00043 2.05438 R16 2.05416 -0.00010 0.00000 -0.00041 -0.00041 2.05375 A1 1.81409 -0.00043 0.00000 0.00834 0.00595 1.82004 A2 2.08411 0.00033 0.00000 -0.00631 -0.00613 2.07798 A3 2.07320 0.00008 0.00000 0.00882 0.00896 2.08217 A4 1.77971 0.00000 0.00000 0.02607 0.02714 1.80685 A5 1.58516 0.00002 0.00000 -0.01839 -0.01769 1.56747 A6 1.99838 -0.00021 0.00000 -0.01162 -0.01165 1.98674 A7 2.13198 0.00013 0.00000 0.00163 0.00007 2.13205 A8 2.04453 -0.00002 0.00000 -0.00195 -0.00137 2.04316 A9 2.04479 -0.00007 0.00000 -0.00233 -0.00164 2.04315 A10 1.80677 -0.00002 0.00000 -0.00684 -0.00914 1.79763 A11 2.09036 0.00008 0.00000 0.00358 0.00394 2.09431 A12 2.07719 -0.00016 0.00000 -0.00295 -0.00293 2.07426 A13 1.78375 -0.00011 0.00000 -0.01726 -0.01602 1.76773 A14 1.57078 0.00030 0.00000 0.02809 0.02853 1.59931 A15 1.99688 0.00000 0.00000 -0.00204 -0.00206 1.99482 A16 1.80512 -0.00008 0.00000 0.01210 0.00979 1.81491 A17 1.57487 0.00013 0.00000 0.00954 0.00971 1.58458 A18 1.78648 -0.00017 0.00000 -0.00974 -0.00843 1.77805 A19 2.07452 0.00006 0.00000 0.01422 0.01434 2.08886 A20 2.08970 0.00005 0.00000 -0.00917 -0.00885 2.08084 A21 1.99769 -0.00004 0.00000 -0.01079 -0.01090 1.98679 A22 2.13586 -0.00014 0.00000 -0.00771 -0.00882 2.12704 A23 2.04549 0.00011 0.00000 0.00011 0.00048 2.04597 A24 2.04468 -0.00004 0.00000 -0.00006 0.00017 2.04485 A25 1.80146 0.00052 0.00000 0.01565 0.01327 1.81473 A26 1.58322 -0.00007 0.00000 -0.00562 -0.00491 1.57831 A27 1.77122 0.00013 0.00000 0.00854 0.00941 1.78063 A28 2.07882 -0.00011 0.00000 -0.01219 -0.01206 2.06676 A29 2.08925 -0.00016 0.00000 0.00913 0.00932 2.09858 A30 1.99973 -0.00003 0.00000 -0.00770 -0.00788 1.99186 D1 1.11789 0.00009 0.00000 -0.06130 -0.06185 1.05604 D2 -1.64224 0.00000 0.00000 -0.05291 -0.05292 -1.69516 D3 3.08414 -0.00005 0.00000 -0.02584 -0.02660 3.05755 D4 0.32401 -0.00014 0.00000 -0.01745 -0.01766 0.30635 D5 -0.60678 0.00028 0.00000 -0.04736 -0.04733 -0.65411 D6 2.91627 0.00020 0.00000 -0.03897 -0.03840 2.87788 D7 -0.00400 0.00001 0.00000 0.12247 0.12249 0.11849 D8 -2.10145 0.00007 0.00000 0.13433 0.13444 -1.96701 D9 2.16981 0.00010 0.00000 0.14259 0.14266 2.31247 D10 -2.18111 -0.00017 0.00000 0.11422 0.11408 -2.06703 D11 2.00463 -0.00012 0.00000 0.12608 0.12603 2.13065 D12 -0.00730 -0.00008 0.00000 0.13434 0.13425 0.12696 D13 2.09012 0.00003 0.00000 0.12758 0.12754 2.21767 D14 -0.00733 0.00009 0.00000 0.13944 0.13949 0.13216 D15 -2.01925 0.00012 0.00000 0.14770 0.14771 -1.87154 D16 -1.11026 -0.00016 0.00000 -0.04854 -0.04759 -1.15785 D17 -3.07946 -0.00005 0.00000 -0.02371 -0.02291 -3.10237 D18 0.59429 0.00013 0.00000 -0.02019 -0.02011 0.57418 D19 1.64982 -0.00006 0.00000 -0.05685 -0.05647 1.59335 D20 -0.31938 0.00005 0.00000 -0.03202 -0.03179 -0.35117 D21 -2.92882 0.00023 0.00000 -0.02850 -0.02898 -2.95781 D22 -0.00546 -0.00012 0.00000 0.12058 0.12024 0.11478 D23 2.08573 -0.00003 0.00000 0.13970 0.13946 2.22520 D24 -2.18795 -0.00006 0.00000 0.12988 0.12967 -2.05829 D25 2.17726 -0.00009 0.00000 0.11392 0.11388 2.29114 D26 -2.01473 0.00000 0.00000 0.13304 0.13310 -1.88163 D27 -0.00523 -0.00003 0.00000 0.12322 0.12330 0.11807 D28 -2.09853 -0.00003 0.00000 0.11679 0.11669 -1.98185 D29 -0.00734 0.00006 0.00000 0.13591 0.13591 0.12857 D30 2.00216 0.00003 0.00000 0.12609 0.12611 2.12827 D31 1.12737 -0.00019 0.00000 -0.07987 -0.08081 1.04656 D32 -1.64700 0.00004 0.00000 -0.05626 -0.05663 -1.70363 D33 -0.58020 -0.00031 0.00000 -0.10281 -0.10303 -0.68323 D34 2.92861 -0.00009 0.00000 -0.07921 -0.07885 2.84976 D35 3.09848 -0.00043 0.00000 -0.08795 -0.08881 3.00967 D36 0.32411 -0.00021 0.00000 -0.06435 -0.06463 0.25948 D37 -1.12157 0.00002 0.00000 -0.03894 -0.03830 -1.15987 D38 0.59511 0.00021 0.00000 -0.04016 -0.04021 0.55490 D39 -3.07076 -0.00043 0.00000 -0.06505 -0.06439 -3.13515 D40 1.65296 -0.00017 0.00000 -0.06250 -0.06240 1.59057 D41 -2.91354 0.00002 0.00000 -0.06372 -0.06431 -2.97785 D42 -0.29623 -0.00063 0.00000 -0.08860 -0.08850 -0.38472 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.254525 0.001800 NO RMS Displacement 0.079637 0.001200 NO Predicted change in Energy=-1.144778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511246 -1.583725 0.670621 2 6 0 1.135880 -0.673267 -0.186213 3 6 0 1.447365 0.624048 0.210867 4 6 0 -0.528410 1.539784 0.500901 5 6 0 -1.420318 0.476313 0.340653 6 6 0 -1.379640 -0.645834 1.160574 7 1 0 0.219522 -2.557921 0.284571 8 1 0 1.042018 -0.855412 -1.258041 9 1 0 -1.889756 0.361697 -0.637388 10 1 0 -1.060014 -0.521479 2.192190 11 1 0 -2.082592 -1.460604 1.008477 12 1 0 0.776859 -1.590549 1.724753 13 1 0 1.900169 1.314638 -0.495781 14 1 0 1.717620 0.804338 1.247954 15 1 0 -0.249054 1.861876 1.500462 16 1 0 -0.515703 2.337960 -0.237618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397592 0.000000 3 C 2.441711 1.392020 0.000000 4 C 3.296361 2.852995 2.196902 0.000000 5 C 2.843162 2.851888 2.874417 1.397193 0.000000 6 C 2.166828 2.853494 3.241373 2.436531 1.390373 7 H 1.087748 2.147853 3.411445 4.171018 3.449463 8 H 2.128824 1.091239 2.123864 3.361113 3.223726 9 H 3.355647 3.229425 3.453222 2.129989 1.090905 10 H 2.431542 3.240646 3.394822 2.718798 2.133916 11 H 2.618646 3.522179 4.176428 3.416934 2.153193 12 H 1.087102 2.149905 2.765116 3.605623 3.318920 13 H 3.419080 2.152147 1.086875 2.634779 3.525343 14 H 2.737059 2.139759 1.086780 2.478633 3.282902 15 H 3.624756 3.345125 2.464368 1.086694 2.153323 16 H 4.154412 3.434801 2.644290 1.087501 2.149060 6 7 8 9 10 6 C 0.000000 7 H 2.642116 0.000000 8 H 3.429000 2.440223 0.000000 9 H 2.123206 3.717961 3.234481 0.000000 10 H 1.087133 3.069742 4.053904 3.078146 0.000000 11 H 1.086796 2.651014 3.907243 2.463095 1.824500 12 H 2.421006 1.822240 3.083471 4.062242 2.176122 13 H 4.164626 4.293046 2.454910 3.910458 4.399908 14 H 3.421061 3.804890 3.080782 4.094339 3.219413 15 H 2.771707 4.607881 4.081649 3.084289 2.610848 16 H 3.406517 4.978242 3.696672 2.439970 3.791653 11 12 13 14 15 11 H 0.000000 12 H 2.950661 0.000000 13 H 5.082041 3.825272 0.000000 14 H 4.430454 2.616840 1.826018 0.000000 15 H 3.826589 3.608606 2.983892 2.247211 0.000000 16 H 4.293831 4.577641 2.636337 3.089766 1.821724 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 -1.135557 1.189195 0.120940 2 6 0 -1.421856 -0.071407 -0.410267 3 6 0 -1.044047 -1.248369 0.229843 4 6 0 1.149388 -1.186729 0.122970 5 6 0 1.426249 0.075440 -0.408467 6 6 0 1.027809 1.244403 0.230212 7 1 0 -1.383696 2.075561 -0.458697 8 1 0 -1.605840 -0.127442 -1.484424 9 1 0 1.618026 0.134356 -1.480766 10 1 0 0.980978 1.250363 1.316319 11 1 0 1.252083 2.212387 -0.210053 12 1 0 -1.190061 1.338194 1.196402 13 1 0 -1.252571 -2.209529 -0.232745 14 1 0 -1.021532 -1.270465 1.316165 15 1 0 1.221142 -1.346604 1.195441 16 1 0 1.369553 -2.072018 -0.469019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468971 3.6120634 2.3013743 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6911725194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 -0.000901 0.001016 -0.027549 Ang= -3.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542552550 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301678 -0.000414875 0.000094312 2 6 0.000230278 -0.000143676 0.000869134 3 6 0.000487717 -0.001127402 -0.000762313 4 6 -0.002218249 -0.000198568 -0.001561700 5 6 0.001928435 0.005088419 -0.001206673 6 6 0.000235765 -0.002671713 0.002800778 7 1 -0.000135955 0.000178846 0.000037291 8 1 0.000141262 -0.000003859 0.000085350 9 1 0.000069063 0.000000438 -0.000166333 10 1 -0.001615433 0.000619930 0.000448427 11 1 0.000181070 -0.000351591 -0.000855029 12 1 0.000928634 0.000385165 -0.000543224 13 1 -0.000254034 -0.000003329 -0.000320662 14 1 -0.000099519 -0.000007817 0.000324226 15 1 0.000827335 -0.001727782 0.000359296 16 1 -0.001008048 0.000377812 0.000397118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088419 RMS 0.001186668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003388808 RMS 0.000637511 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04407 0.00164 0.00681 0.00830 0.01086 Eigenvalues --- 0.01410 0.02233 0.02621 0.02777 0.02995 Eigenvalues --- 0.03477 0.03689 0.03966 0.04120 0.04243 Eigenvalues --- 0.04341 0.04660 0.04954 0.05190 0.05417 Eigenvalues --- 0.06084 0.07081 0.07597 0.10400 0.11319 Eigenvalues --- 0.11656 0.12269 0.17819 0.34699 0.38902 Eigenvalues --- 0.39022 0.39196 0.39270 0.39337 0.39454 Eigenvalues --- 0.39599 0.39719 0.40071 0.40216 0.41979 Eigenvalues --- 0.45664 0.51287 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D6 D41 1 0.64441 -0.54110 -0.14482 -0.13929 0.13092 A5 D38 A1 R1 A10 1 0.11910 0.11639 0.11313 0.10706 -0.10646 RFO step: Lambda0=4.515041524D-05 Lambda=-9.16948061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05028141 RMS(Int)= 0.00109924 Iteration 2 RMS(Cart)= 0.00133394 RMS(Int)= 0.00025489 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00025489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64107 -0.00048 0.00000 -0.00688 -0.00685 2.63422 R2 4.09471 0.00093 0.00000 0.07874 0.07877 4.17349 R3 2.05555 -0.00014 0.00000 -0.00114 -0.00114 2.05440 R4 2.05433 -0.00030 0.00000 -0.00044 -0.00044 2.05388 R5 2.63054 -0.00084 0.00000 0.00102 0.00096 2.63150 R6 2.06214 -0.00009 0.00000 -0.00016 -0.00016 2.06198 R7 4.15154 0.00104 0.00000 0.01971 0.01968 4.17123 R8 2.05390 0.00010 0.00000 -0.00001 -0.00001 2.05389 R9 2.05372 0.00028 0.00000 0.00028 0.00028 2.05400 R10 2.64031 -0.00278 0.00000 -0.00751 -0.00747 2.63284 R11 2.05355 0.00003 0.00000 0.00012 0.00012 2.05368 R12 2.05508 0.00000 0.00000 -0.00091 -0.00091 2.05417 R13 2.62742 0.00339 0.00000 0.00661 0.00659 2.63402 R14 2.06151 0.00012 0.00000 0.00047 0.00047 2.06199 R15 2.05438 0.00002 0.00000 -0.00013 -0.00013 2.05425 R16 2.05375 0.00027 0.00000 0.00050 0.00050 2.05424 A1 1.82004 -0.00004 0.00000 -0.01069 -0.01153 1.80851 A2 2.07798 -0.00014 0.00000 0.00955 0.00941 2.08739 A3 2.08217 -0.00028 0.00000 -0.00387 -0.00388 2.07829 A4 1.80685 0.00000 0.00000 -0.02359 -0.02315 1.78370 A5 1.56747 0.00044 0.00000 0.00775 0.00796 1.57544 A6 1.98674 0.00022 0.00000 0.00904 0.00896 1.99569 A7 2.13205 -0.00008 0.00000 0.00212 0.00145 2.13350 A8 2.04316 0.00018 0.00000 0.00205 0.00230 2.04546 A9 2.04315 -0.00013 0.00000 0.00028 0.00053 2.04368 A10 1.79763 0.00049 0.00000 0.00803 0.00714 1.80477 A11 2.09431 0.00019 0.00000 -0.00096 -0.00077 2.09353 A12 2.07426 -0.00038 0.00000 -0.00007 -0.00008 2.07418 A13 1.76773 -0.00048 0.00000 0.00566 0.00608 1.77380 A14 1.59931 -0.00005 0.00000 -0.01700 -0.01679 1.58252 A15 1.99482 0.00019 0.00000 0.00222 0.00217 1.99699 A16 1.81491 -0.00018 0.00000 -0.00602 -0.00684 1.80807 A17 1.58458 -0.00072 0.00000 -0.01203 -0.01205 1.57253 A18 1.77805 0.00082 0.00000 0.00624 0.00673 1.78478 A19 2.08886 -0.00010 0.00000 -0.01037 -0.01035 2.07851 A20 2.08084 -0.00031 0.00000 0.00660 0.00667 2.08751 A21 1.98679 0.00047 0.00000 0.00972 0.00969 1.99649 A22 2.12704 -0.00003 0.00000 0.00691 0.00661 2.13365 A23 2.04597 -0.00034 0.00000 -0.00207 -0.00197 2.04400 A24 2.04485 0.00038 0.00000 -0.00025 -0.00022 2.04463 A25 1.81473 -0.00022 0.00000 -0.01070 -0.01166 1.80307 A26 1.57831 0.00122 0.00000 0.01382 0.01411 1.59242 A27 1.78063 -0.00030 0.00000 -0.00596 -0.00569 1.77494 A28 2.06676 -0.00062 0.00000 0.00459 0.00471 2.07147 A29 2.09858 0.00023 0.00000 -0.00747 -0.00742 2.09115 A30 1.99186 0.00004 0.00000 0.00583 0.00578 1.99764 D1 1.05604 -0.00014 0.00000 0.04349 0.04328 1.09932 D2 -1.69516 -0.00006 0.00000 0.03060 0.03059 -1.66457 D3 3.05755 -0.00023 0.00000 0.01102 0.01068 3.06823 D4 0.30635 -0.00016 0.00000 -0.00187 -0.00202 0.30433 D5 -0.65411 -0.00054 0.00000 0.04196 0.04198 -0.61214 D6 2.87788 -0.00047 0.00000 0.02908 0.02928 2.90715 D7 0.11849 -0.00043 0.00000 -0.07542 -0.07534 0.04315 D8 -1.96701 -0.00011 0.00000 -0.08261 -0.08248 -2.04950 D9 2.31247 -0.00041 0.00000 -0.09126 -0.09114 2.22133 D10 -2.06703 -0.00026 0.00000 -0.06985 -0.06996 -2.13699 D11 2.13065 0.00006 0.00000 -0.07704 -0.07711 2.05354 D12 0.12696 -0.00024 0.00000 -0.08568 -0.08577 0.04119 D13 2.21767 -0.00061 0.00000 -0.07873 -0.07875 2.13891 D14 0.13216 -0.00028 0.00000 -0.08592 -0.08590 0.04626 D15 -1.87154 -0.00058 0.00000 -0.09456 -0.09456 -1.96610 D16 -1.15785 -0.00023 0.00000 0.01794 0.01823 -1.13962 D17 -3.10237 -0.00007 0.00000 0.00563 0.00589 -3.09648 D18 0.57418 -0.00012 0.00000 0.00252 0.00252 0.57670 D19 1.59335 -0.00024 0.00000 0.03120 0.03129 1.62464 D20 -0.35117 -0.00008 0.00000 0.01888 0.01895 -0.33222 D21 -2.95781 -0.00014 0.00000 0.01578 0.01558 -2.94223 D22 0.11478 -0.00035 0.00000 -0.07199 -0.07219 0.04259 D23 2.22520 -0.00070 0.00000 -0.08740 -0.08750 2.13769 D24 -2.05829 -0.00029 0.00000 -0.07957 -0.07969 -2.13798 D25 2.29114 -0.00015 0.00000 -0.06744 -0.06752 2.22362 D26 -1.88163 -0.00049 0.00000 -0.08285 -0.08284 -1.96446 D27 0.11807 -0.00009 0.00000 -0.07502 -0.07503 0.04305 D28 -1.98185 -0.00003 0.00000 -0.06843 -0.06850 -2.05035 D29 0.12857 -0.00037 0.00000 -0.08384 -0.08381 0.04476 D30 2.12827 0.00003 0.00000 -0.07602 -0.07600 2.05227 D31 1.04656 0.00000 0.00000 0.05500 0.05462 1.10118 D32 -1.70363 -0.00009 0.00000 0.04200 0.04184 -1.66179 D33 -0.68323 0.00100 0.00000 0.07672 0.07660 -0.60663 D34 2.84976 0.00091 0.00000 0.06372 0.06382 2.91359 D35 3.00967 0.00074 0.00000 0.06185 0.06151 3.07118 D36 0.25948 0.00065 0.00000 0.04885 0.04874 0.30822 D37 -1.15987 -0.00003 0.00000 0.01881 0.01902 -1.14084 D38 0.55490 0.00107 0.00000 0.03045 0.03043 0.58533 D39 -3.13515 0.00040 0.00000 0.03820 0.03842 -3.09674 D40 1.59057 -0.00010 0.00000 0.03142 0.03143 1.62200 D41 -2.97785 0.00101 0.00000 0.04306 0.04284 -2.93501 D42 -0.38472 0.00033 0.00000 0.05080 0.05082 -0.33390 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.173640 0.001800 NO RMS Displacement 0.050343 0.001200 NO Predicted change in Energy=-5.091095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542030 -1.578546 0.700319 2 6 0 1.136478 -0.685159 -0.189422 3 6 0 1.449608 0.623312 0.169738 4 6 0 -0.524873 1.540702 0.533157 5 6 0 -1.416202 0.488045 0.336792 6 6 0 -1.412416 -0.649756 1.141927 7 1 0 0.253311 -2.568142 0.355035 8 1 0 1.028223 -0.895786 -1.254567 9 1 0 -1.867405 0.396458 -0.652474 10 1 0 -1.151900 -0.544998 2.192100 11 1 0 -2.097728 -1.465882 0.927494 12 1 0 0.808059 -1.531278 1.753066 13 1 0 1.874096 1.301206 -0.566168 14 1 0 1.747883 0.828640 1.194572 15 1 0 -0.222453 1.795092 1.545517 16 1 0 -0.521521 2.377955 -0.160106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393968 0.000000 3 C 2.439958 1.392531 0.000000 4 C 3.300899 2.869959 2.207318 0.000000 5 C 2.870127 2.858231 2.873860 1.393238 0.000000 6 C 2.208513 2.875867 3.279792 2.440582 1.393861 7 H 1.087143 2.149894 3.413332 4.185678 3.482512 8 H 2.126999 1.091154 2.124587 3.397726 3.228410 9 H 3.396479 3.226086 3.424919 2.125420 1.091156 10 H 2.482546 3.305748 3.496103 2.737773 2.139906 11 H 2.651910 3.509576 4.185991 3.415981 2.152031 12 H 1.086868 2.144070 2.749685 3.563979 3.321270 13 H 3.416338 2.152130 1.086871 2.649703 3.507510 14 H 2.737319 2.140290 1.086928 2.471825 3.295941 15 H 3.560931 3.317884 2.462037 1.086759 2.143461 16 H 4.186332 3.483172 2.659496 1.087022 2.149214 6 7 8 9 10 6 C 0.000000 7 H 2.659709 0.000000 8 H 3.429349 2.447055 0.000000 9 H 2.126372 3.781715 3.227550 0.000000 10 H 1.087063 3.072872 4.093349 3.080567 0.000000 11 H 1.087058 2.658961 3.854604 2.453092 1.828072 12 H 2.465986 1.826834 3.081911 4.081777 2.237619 13 H 4.186288 4.295045 2.452788 3.850305 4.491454 14 H 3.489401 3.804825 3.080558 4.082728 3.360161 15 H 2.748851 4.547682 4.079888 3.081105 2.599608 16 H 3.414091 5.032853 3.783772 2.445436 3.804458 11 12 13 14 15 11 H 0.000000 12 H 3.021497 0.000000 13 H 5.065885 3.812905 0.000000 14 H 4.486077 2.600845 1.827417 0.000000 15 H 3.812160 3.488520 3.016397 2.222480 0.000000 16 H 4.294460 4.550836 2.657678 3.063613 1.827107 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 -1.124316 1.208600 0.156804 2 6 0 -1.429424 -0.027225 -0.411346 3 6 0 -1.083019 -1.230666 0.197649 4 6 0 1.123804 -1.208401 0.156558 5 6 0 1.428305 0.026355 -0.412451 6 6 0 1.083709 1.231513 0.197217 7 1 0 -1.353583 2.121201 -0.387693 8 1 0 -1.615323 -0.049653 -1.486314 9 1 0 1.610784 0.046804 -1.488046 10 1 0 1.086770 1.286681 1.282875 11 1 0 1.303507 2.171914 -0.301813 12 1 0 -1.150243 1.313611 1.238276 13 1 0 -1.301933 -2.172607 -0.298448 14 1 0 -1.074997 -1.285758 1.283150 15 1 0 1.146874 -1.311846 1.238136 16 1 0 1.353786 -2.121412 -0.386706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4418430 3.5638521 2.2795410 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1040897946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000970 -0.000806 0.012521 Ang= 1.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543040967 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298702 0.000076341 0.000292833 2 6 -0.000273517 -0.000072174 0.000037223 3 6 0.000197761 0.000093512 0.000010344 4 6 0.000048332 0.000181987 0.000248934 5 6 0.000212107 -0.000554660 0.000140634 6 6 -0.000222097 0.000601813 -0.000592701 7 1 0.000116339 0.000016667 0.000054671 8 1 0.000039793 -0.000094127 0.000036712 9 1 -0.000103891 -0.000027385 0.000063603 10 1 0.000268695 -0.000344014 -0.000038566 11 1 0.000159452 0.000002836 -0.000094476 12 1 -0.000076389 0.000227872 -0.000041388 13 1 -0.000110461 -0.000073595 -0.000179904 14 1 0.000139436 -0.000013254 -0.000032085 15 1 -0.000108595 -0.000082516 0.000047033 16 1 0.000011737 0.000060695 0.000047133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601813 RMS 0.000202605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619142 RMS 0.000125485 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04388 0.00097 0.00679 0.00894 0.01105 Eigenvalues --- 0.01439 0.02357 0.02627 0.02779 0.03002 Eigenvalues --- 0.03486 0.03698 0.03967 0.04119 0.04239 Eigenvalues --- 0.04425 0.04657 0.04966 0.05198 0.05438 Eigenvalues --- 0.06083 0.07103 0.07596 0.10399 0.11385 Eigenvalues --- 0.11727 0.12277 0.17844 0.34753 0.38908 Eigenvalues --- 0.39024 0.39196 0.39272 0.39337 0.39454 Eigenvalues --- 0.39600 0.39719 0.40071 0.40221 0.42032 Eigenvalues --- 0.45703 0.51368 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D6 D41 1 0.64479 -0.54044 -0.14440 -0.13929 0.13223 A5 D38 A1 R1 A10 1 0.11901 0.11655 0.11301 0.10708 -0.10702 RFO step: Lambda0=4.199939610D-07 Lambda=-2.68422433D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05980577 RMS(Int)= 0.00137803 Iteration 2 RMS(Cart)= 0.00186427 RMS(Int)= 0.00045877 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00045877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 -0.00011 0.00000 -0.00170 -0.00179 2.63243 R2 4.17349 -0.00044 0.00000 -0.04156 -0.04156 4.13193 R3 2.05440 -0.00006 0.00000 -0.00066 -0.00066 2.05374 R4 2.05388 -0.00005 0.00000 -0.00041 -0.00041 2.05347 R5 2.63150 0.00003 0.00000 0.00463 0.00464 2.63614 R6 2.06198 -0.00002 0.00000 -0.00015 -0.00015 2.06184 R7 4.17123 0.00010 0.00000 -0.01361 -0.01361 4.15762 R8 2.05389 0.00003 0.00000 0.00083 0.00083 2.05472 R9 2.05400 0.00001 0.00000 -0.00018 -0.00018 2.05382 R10 2.63284 0.00016 0.00000 0.00159 0.00157 2.63441 R11 2.05368 -0.00001 0.00000 0.00014 0.00014 2.05381 R12 2.05417 0.00002 0.00000 0.00014 0.00014 2.05431 R13 2.63402 -0.00062 0.00000 -0.00591 -0.00582 2.62819 R14 2.06199 -0.00001 0.00000 -0.00031 -0.00031 2.06167 R15 2.05425 -0.00001 0.00000 -0.00091 -0.00091 2.05334 R16 2.05424 -0.00008 0.00000 -0.00072 -0.00072 2.05352 A1 1.80851 -0.00006 0.00000 0.00051 -0.00112 1.80739 A2 2.08739 -0.00008 0.00000 -0.00047 -0.00020 2.08719 A3 2.07829 0.00005 0.00000 -0.00425 -0.00417 2.07412 A4 1.78370 0.00005 0.00000 -0.00372 -0.00291 1.78079 A5 1.57544 -0.00002 0.00000 0.01224 0.01261 1.58805 A6 1.99569 0.00005 0.00000 0.00029 0.00017 1.99587 A7 2.13350 0.00003 0.00000 0.00107 0.00034 2.13384 A8 2.04546 -0.00014 0.00000 -0.00464 -0.00438 2.04109 A9 2.04368 0.00012 0.00000 0.00265 0.00294 2.04662 A10 1.80477 -0.00004 0.00000 0.00671 0.00511 1.80988 A11 2.09353 0.00000 0.00000 -0.01053 -0.01042 2.08311 A12 2.07418 -0.00007 0.00000 0.00272 0.00289 2.07707 A13 1.77380 0.00006 0.00000 0.01231 0.01321 1.78701 A14 1.58252 0.00003 0.00000 -0.00183 -0.00152 1.58100 A15 1.99699 0.00005 0.00000 -0.00069 -0.00085 1.99614 A16 1.80807 -0.00011 0.00000 -0.00354 -0.00514 1.80293 A17 1.57253 0.00008 0.00000 0.01930 0.01974 1.59228 A18 1.78478 0.00007 0.00000 -0.00932 -0.00860 1.77618 A19 2.07851 0.00002 0.00000 -0.00471 -0.00473 2.07378 A20 2.08751 -0.00003 0.00000 0.00185 0.00219 2.08970 A21 1.99649 0.00001 0.00000 -0.00005 -0.00013 1.99635 A22 2.13365 0.00004 0.00000 -0.00036 -0.00137 2.13227 A23 2.04400 0.00007 0.00000 0.00362 0.00401 2.04801 A24 2.04463 -0.00009 0.00000 -0.00122 -0.00077 2.04386 A25 1.80307 0.00020 0.00000 0.01482 0.01338 1.81645 A26 1.59242 -0.00036 0.00000 -0.04599 -0.04569 1.54673 A27 1.77494 -0.00012 0.00000 0.00479 0.00549 1.78043 A28 2.07147 0.00010 0.00000 0.01058 0.01065 2.08212 A29 2.09115 0.00003 0.00000 0.00331 0.00340 2.09456 A30 1.99764 0.00000 0.00000 -0.00172 -0.00200 1.99564 D1 1.09932 0.00011 0.00000 0.03980 0.03925 1.13858 D2 -1.66457 0.00005 0.00000 0.04207 0.04193 -1.62265 D3 3.06823 0.00009 0.00000 0.03525 0.03471 3.10294 D4 0.30433 0.00003 0.00000 0.03752 0.03738 0.34171 D5 -0.61214 0.00016 0.00000 0.02632 0.02629 -0.58584 D6 2.90715 0.00009 0.00000 0.02859 0.02897 2.93612 D7 0.04315 -0.00016 0.00000 -0.09623 -0.09630 -0.05315 D8 -2.04950 -0.00019 0.00000 -0.09650 -0.09641 -2.14591 D9 2.22133 -0.00009 0.00000 -0.08431 -0.08433 2.13700 D10 -2.13699 -0.00007 0.00000 -0.09426 -0.09431 -2.23130 D11 2.05354 -0.00010 0.00000 -0.09452 -0.09442 1.95913 D12 0.04119 0.00000 0.00000 -0.08234 -0.08234 -0.04115 D13 2.13891 -0.00012 0.00000 -0.09711 -0.09721 2.04170 D14 0.04626 -0.00015 0.00000 -0.09738 -0.09732 -0.05106 D15 -1.96610 -0.00004 0.00000 -0.08520 -0.08524 -2.05134 D16 -1.13962 0.00011 0.00000 0.05340 0.05397 -1.08565 D17 -3.09648 0.00006 0.00000 0.03831 0.03894 -3.05754 D18 0.57670 0.00010 0.00000 0.05608 0.05615 0.63285 D19 1.62464 0.00012 0.00000 0.04966 0.04981 1.67444 D20 -0.33222 0.00007 0.00000 0.03456 0.03477 -0.29745 D21 -2.94223 0.00011 0.00000 0.05233 0.05198 -2.89025 D22 0.04259 -0.00015 0.00000 -0.09832 -0.09814 -0.05555 D23 2.13769 -0.00013 0.00000 -0.09831 -0.09825 2.03945 D24 -2.13798 -0.00009 0.00000 -0.09468 -0.09460 -2.23258 D25 2.22362 -0.00014 0.00000 -0.10185 -0.10172 2.12189 D26 -1.96446 -0.00011 0.00000 -0.10183 -0.10184 -2.06630 D27 0.04305 -0.00008 0.00000 -0.09821 -0.09819 -0.05514 D28 -2.05035 -0.00008 0.00000 -0.10164 -0.10148 -2.15183 D29 0.04476 -0.00005 0.00000 -0.10162 -0.10160 -0.05684 D30 2.05227 -0.00002 0.00000 -0.09800 -0.09795 1.95432 D31 1.10118 0.00001 0.00000 0.03787 0.03747 1.13864 D32 -1.66179 -0.00002 0.00000 0.03203 0.03197 -1.62982 D33 -0.60663 -0.00002 0.00000 0.01855 0.01860 -0.58803 D34 2.91359 -0.00005 0.00000 0.01272 0.01310 2.92669 D35 3.07118 0.00000 0.00000 0.02455 0.02410 3.09528 D36 0.30822 -0.00004 0.00000 0.01871 0.01860 0.32681 D37 -1.14084 0.00005 0.00000 0.04916 0.04978 -1.09106 D38 0.58533 -0.00022 0.00000 0.00684 0.00686 0.59220 D39 -3.09674 0.00004 0.00000 0.03096 0.03147 -3.06527 D40 1.62200 0.00012 0.00000 0.05598 0.05624 1.67824 D41 -2.93501 -0.00015 0.00000 0.01366 0.01332 -2.92169 D42 -0.33390 0.00011 0.00000 0.03779 0.03793 -0.29597 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.189411 0.001800 NO RMS Displacement 0.059742 0.001200 NO Predicted change in Energy=-1.612724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540303 -1.554729 0.745149 2 6 0 1.128189 -0.695712 -0.180591 3 6 0 1.441998 0.628298 0.126830 4 6 0 -0.510972 1.535315 0.578212 5 6 0 -1.410434 0.499084 0.331987 6 6 0 -1.426140 -0.664485 1.093649 7 1 0 0.281075 -2.567517 0.448197 8 1 0 1.009803 -0.949383 -1.235145 9 1 0 -1.856384 0.448314 -0.662404 10 1 0 -1.185139 -0.610604 2.151794 11 1 0 -2.093754 -1.479468 0.827262 12 1 0 0.795956 -1.447365 1.795827 13 1 0 1.826968 1.279888 -0.653859 14 1 0 1.796541 0.867562 1.125959 15 1 0 -0.208221 1.733834 1.602973 16 1 0 -0.504598 2.408832 -0.068859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393024 0.000000 3 C 2.441511 1.394986 0.000000 4 C 3.268243 2.870559 2.200117 0.000000 5 C 2.862555 2.852171 2.862717 1.394071 0.000000 6 C 2.186523 2.854691 3.291237 2.437689 1.390780 7 H 1.086793 2.148635 3.415297 4.180606 3.504104 8 H 2.123308 1.091077 2.128578 3.431434 3.226686 9 H 3.426003 3.232432 3.396263 2.128575 1.090991 10 H 2.418093 3.286146 3.540792 2.745110 2.143330 11 H 2.636411 3.465683 4.175503 3.414109 2.151021 12 H 1.086651 2.140465 2.740675 3.476640 3.286282 13 H 3.412885 2.148318 1.087312 2.655033 3.473084 14 H 2.755112 2.144200 1.086834 2.463846 3.324283 15 H 3.480057 3.296936 2.474759 1.086831 2.141338 16 H 4.179024 3.509512 2.645341 1.087095 2.151361 6 7 8 9 10 6 C 0.000000 7 H 2.636802 0.000000 8 H 3.382051 2.446026 0.000000 9 H 2.123006 3.859715 3.239848 0.000000 10 H 1.086580 2.980191 4.050173 3.080842 0.000000 11 H 1.086678 2.639574 3.763852 2.447815 1.826169 12 H 2.458387 1.826459 3.079044 4.083064 2.179821 13 H 4.173377 4.290319 2.444443 3.776065 4.529728 14 H 3.568457 3.815202 3.081405 4.088749 3.482489 15 H 2.737639 4.480462 4.091228 3.082358 2.598454 16 H 3.412615 5.064453 3.864097 2.454231 3.809387 11 12 13 14 15 11 H 0.000000 12 H 3.047880 0.000000 13 H 5.017950 3.808130 0.000000 14 H 4.553259 2.609364 1.827208 0.000000 15 H 3.805558 3.341495 3.072678 2.235407 0.000000 16 H 4.295036 4.476467 2.655737 3.016346 1.827152 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 -1.079186 1.223312 0.202020 2 6 0 -1.425372 0.021077 -0.410598 3 6 0 -1.111834 -1.217418 0.149589 4 6 0 1.087632 -1.223383 0.202789 5 6 0 1.426531 -0.018012 -0.410123 6 6 0 1.106722 1.213682 0.151054 7 1 0 -1.313143 2.163416 -0.290514 8 1 0 -1.615225 0.050158 -1.484637 9 1 0 1.623387 -0.039352 -1.482996 10 1 0 1.106246 1.321299 1.232292 11 1 0 1.324342 2.130489 -0.390219 12 1 0 -1.072399 1.275603 1.287391 13 1 0 -1.334199 -2.125300 -0.405884 14 1 0 -1.149367 -1.331988 1.229715 15 1 0 1.084581 -1.276460 1.288319 16 1 0 1.318814 -2.163417 -0.291848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460154 3.5934865 2.2916219 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4892658913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.000739 0.000802 0.011808 Ang= -1.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542913895 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322406 -0.000642565 -0.000958181 2 6 0.000588860 0.000814947 0.000126011 3 6 0.000129476 -0.000855855 -0.000388897 4 6 -0.000774359 -0.000534983 -0.000987646 5 6 -0.000584285 0.002371694 -0.000460275 6 6 0.001359738 -0.002691005 0.002339220 7 1 -0.000369972 -0.000170348 0.000015707 8 1 -0.000131353 0.000313162 -0.000110709 9 1 0.000259984 0.000265071 -0.000173554 10 1 -0.001618258 0.000979981 0.000179049 11 1 -0.000664410 0.000326195 -0.000093246 12 1 0.000392311 -0.000123523 0.000086541 13 1 0.000241716 0.000036899 0.000296740 14 1 -0.000478133 0.000120560 0.000130123 15 1 0.000237894 -0.000116424 0.000022293 16 1 0.000088383 -0.000093806 -0.000023174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691005 RMS 0.000828033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365910 RMS 0.000465988 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04438 0.00182 0.00667 0.00927 0.01112 Eigenvalues --- 0.01315 0.02459 0.02708 0.02779 0.02993 Eigenvalues --- 0.03491 0.03698 0.03989 0.04141 0.04264 Eigenvalues --- 0.04542 0.04735 0.05008 0.05203 0.05490 Eigenvalues --- 0.06229 0.07128 0.07616 0.10380 0.11402 Eigenvalues --- 0.11718 0.12296 0.17863 0.34843 0.38914 Eigenvalues --- 0.39027 0.39199 0.39276 0.39342 0.39455 Eigenvalues --- 0.39601 0.39719 0.40071 0.40233 0.42079 Eigenvalues --- 0.45725 0.51412 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D6 D41 1 -0.64088 0.53695 0.14964 0.13907 -0.13692 D38 A5 A1 R1 A10 1 -0.12550 -0.11983 -0.11605 -0.10803 0.10648 RFO step: Lambda0=1.173964951D-07 Lambda=-3.49979957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02692513 RMS(Int)= 0.00029092 Iteration 2 RMS(Cart)= 0.00038013 RMS(Int)= 0.00009862 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00039 0.00000 0.00049 0.00046 2.63289 R2 4.13193 0.00167 0.00000 0.03722 0.03722 4.16915 R3 2.05374 0.00024 0.00000 0.00039 0.00039 2.05414 R4 2.05347 0.00016 0.00000 0.00048 0.00048 2.05396 R5 2.63614 -0.00071 0.00000 -0.00315 -0.00316 2.63298 R6 2.06184 0.00005 0.00000 0.00012 0.00012 2.06196 R7 4.15762 0.00018 0.00000 0.01025 0.01025 4.16786 R8 2.05472 -0.00010 0.00000 -0.00057 -0.00057 2.05415 R9 2.05382 -0.00001 0.00000 -0.00005 -0.00005 2.05377 R10 2.63441 -0.00089 0.00000 -0.00226 -0.00226 2.63216 R11 2.05381 0.00007 0.00000 0.00005 0.00005 2.05386 R12 2.05431 -0.00006 0.00000 -0.00029 -0.00029 2.05402 R13 2.62819 0.00237 0.00000 0.00561 0.00564 2.63383 R14 2.06167 0.00004 0.00000 0.00028 0.00028 2.06196 R15 2.05334 -0.00014 0.00000 0.00057 0.00057 2.05391 R16 2.05352 0.00019 0.00000 0.00076 0.00076 2.05428 A1 1.80739 0.00027 0.00000 0.00133 0.00099 1.80838 A2 2.08719 0.00026 0.00000 0.00270 0.00274 2.08993 A3 2.07412 -0.00032 0.00000 0.00037 0.00040 2.07452 A4 1.78079 -0.00027 0.00000 -0.00312 -0.00294 1.77786 A5 1.58805 0.00009 0.00000 -0.00605 -0.00598 1.58207 A6 1.99587 -0.00001 0.00000 0.00077 0.00073 1.99659 A7 2.13384 -0.00002 0.00000 -0.00027 -0.00038 2.13346 A8 2.04109 0.00040 0.00000 0.00323 0.00326 2.04435 A9 2.04662 -0.00039 0.00000 -0.00263 -0.00259 2.04403 A10 1.80988 0.00009 0.00000 -0.00185 -0.00219 1.80769 A11 2.08311 -0.00001 0.00000 0.00542 0.00543 2.08853 A12 2.07707 0.00015 0.00000 -0.00003 0.00001 2.07708 A13 1.78701 -0.00012 0.00000 -0.00628 -0.00608 1.78093 A14 1.58100 -0.00015 0.00000 -0.00363 -0.00357 1.57743 A15 1.99614 -0.00005 0.00000 0.00053 0.00048 1.99661 A16 1.80293 0.00040 0.00000 0.00330 0.00299 1.80591 A17 1.59228 -0.00021 0.00000 -0.01101 -0.01091 1.58137 A18 1.77618 -0.00030 0.00000 0.00095 0.00107 1.77724 A19 2.07378 -0.00015 0.00000 0.00151 0.00149 2.07527 A20 2.08970 0.00012 0.00000 0.00120 0.00128 2.09098 A21 1.99635 0.00006 0.00000 0.00044 0.00040 1.99675 A22 2.13227 -0.00014 0.00000 0.00186 0.00163 2.13390 A23 2.04801 -0.00040 0.00000 -0.00405 -0.00396 2.04405 A24 2.04386 0.00048 0.00000 0.00064 0.00075 2.04461 A25 1.81645 -0.00076 0.00000 -0.01160 -0.01186 1.80459 A26 1.54673 0.00152 0.00000 0.03608 0.03612 1.58285 A27 1.78043 0.00063 0.00000 0.00028 0.00034 1.78077 A28 2.08212 -0.00035 0.00000 -0.00589 -0.00589 2.07622 A29 2.09456 -0.00029 0.00000 -0.00648 -0.00651 2.08805 A30 1.99564 0.00002 0.00000 0.00166 0.00143 1.99707 D1 1.13858 -0.00018 0.00000 -0.01574 -0.01586 1.12271 D2 -1.62265 -0.00007 0.00000 -0.01618 -0.01621 -1.63886 D3 3.10294 -0.00019 0.00000 -0.01735 -0.01748 3.08546 D4 0.34171 -0.00008 0.00000 -0.01779 -0.01783 0.32389 D5 -0.58584 -0.00034 0.00000 -0.00947 -0.00948 -0.59532 D6 2.93612 -0.00023 0.00000 -0.00991 -0.00983 2.92629 D7 -0.05315 0.00041 0.00000 0.04296 0.04290 -0.01025 D8 -2.14591 0.00044 0.00000 0.04048 0.04054 -2.10537 D9 2.13700 0.00004 0.00000 0.03072 0.03066 2.16765 D10 -2.23130 0.00012 0.00000 0.04076 0.04073 -2.19057 D11 1.95913 0.00015 0.00000 0.03829 0.03837 1.99750 D12 -0.04115 -0.00025 0.00000 0.02852 0.02848 -0.01267 D13 2.04170 0.00014 0.00000 0.04181 0.04175 2.08346 D14 -0.05106 0.00017 0.00000 0.03934 0.03939 -0.01166 D15 -2.05134 -0.00023 0.00000 0.02957 0.02951 -2.02183 D16 -1.08565 -0.00033 0.00000 -0.02610 -0.02597 -1.11162 D17 -3.05754 -0.00024 0.00000 -0.01963 -0.01949 -3.07703 D18 0.63285 -0.00041 0.00000 -0.03154 -0.03152 0.60133 D19 1.67444 -0.00028 0.00000 -0.02445 -0.02442 1.65002 D20 -0.29745 -0.00019 0.00000 -0.01799 -0.01794 -0.31539 D21 -2.89025 -0.00036 0.00000 -0.02989 -0.02997 -2.92022 D22 -0.05555 0.00028 0.00000 0.04313 0.04320 -0.01235 D23 2.03945 0.00013 0.00000 0.04209 0.04212 2.08156 D24 -2.23258 0.00010 0.00000 0.04001 0.04005 -2.19253 D25 2.12189 0.00025 0.00000 0.04556 0.04559 2.16748 D26 -2.06630 0.00010 0.00000 0.04452 0.04451 -2.02179 D27 -0.05514 0.00008 0.00000 0.04244 0.04245 -0.01270 D28 -2.15183 0.00015 0.00000 0.04449 0.04454 -2.10729 D29 -0.05684 0.00001 0.00000 0.04345 0.04346 -0.01338 D30 1.95432 -0.00002 0.00000 0.04137 0.04139 1.99571 D31 1.13864 0.00005 0.00000 -0.01042 -0.01047 1.12818 D32 -1.62982 0.00013 0.00000 -0.00581 -0.00580 -1.63562 D33 -0.58803 0.00012 0.00000 0.00020 0.00022 -0.58781 D34 2.92669 0.00019 0.00000 0.00481 0.00489 2.93158 D35 3.09528 0.00002 0.00000 -0.00630 -0.00636 3.08891 D36 0.32681 0.00010 0.00000 -0.00169 -0.00170 0.32511 D37 -1.09106 -0.00010 0.00000 -0.02587 -0.02571 -1.11677 D38 0.59220 0.00115 0.00000 0.00830 0.00829 0.60049 D39 -3.06527 -0.00019 0.00000 -0.01434 -0.01426 -3.07953 D40 1.67824 -0.00035 0.00000 -0.03142 -0.03132 1.64692 D41 -2.92169 0.00089 0.00000 0.00276 0.00268 -2.91901 D42 -0.29597 -0.00044 0.00000 -0.01988 -0.01987 -0.31584 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.083345 0.001800 NO RMS Displacement 0.026933 0.001200 NO Predicted change in Energy=-1.819129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546881 -1.566497 0.723682 2 6 0 1.134123 -0.690976 -0.187252 3 6 0 1.447418 0.625763 0.143461 4 6 0 -0.517764 1.536660 0.559065 5 6 0 -1.412928 0.493306 0.335013 6 6 0 -1.424470 -0.658544 1.119667 7 1 0 0.271542 -2.569296 0.407210 8 1 0 1.017197 -0.923229 -1.246957 9 1 0 -1.854968 0.422315 -0.660048 10 1 0 -1.189058 -0.576989 2.177610 11 1 0 -2.102287 -1.471350 0.871366 12 1 0 0.809839 -1.483858 1.775057 13 1 0 1.849150 1.290456 -0.617057 14 1 0 1.774145 0.851616 1.155091 15 1 0 -0.212750 1.757336 1.578637 16 1 0 -0.510877 2.395149 -0.107563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440006 1.393315 0.000000 4 C 3.284837 2.871947 2.205539 0.000000 5 C 2.869618 2.857053 2.869812 1.392877 0.000000 6 C 2.206221 2.873237 3.293959 2.440351 1.393763 7 H 1.087002 2.150702 3.414770 4.183890 3.496024 8 H 2.125654 1.091140 2.125494 3.415973 3.227182 9 H 3.411592 3.224534 3.404817 2.125116 1.091140 10 H 2.471136 3.317037 3.540534 2.745512 2.142619 11 H 2.654987 3.493424 4.186663 3.414143 2.150062 12 H 1.086906 2.141140 2.742101 3.516347 3.305087 13 H 3.414040 2.149900 1.087011 2.654461 3.490422 14 H 2.745825 2.142685 1.086810 2.465234 3.310340 15 H 3.515089 3.305550 2.469078 1.086857 2.141215 16 H 4.183833 3.498077 2.651162 1.086942 2.150948 6 7 8 9 10 6 C 0.000000 7 H 2.652362 0.000000 8 H 3.410675 2.449858 0.000000 9 H 2.126258 3.822410 3.225567 0.000000 10 H 1.086882 3.039235 4.088410 3.081290 0.000000 11 H 1.087080 2.656311 3.810369 2.447931 1.827605 12 H 2.470388 1.827278 3.080563 4.082209 2.231602 13 H 4.187052 4.293677 2.447309 3.804736 4.530809 14 H 3.537368 3.810483 3.081051 4.080379 3.444855 15 H 2.741422 4.508495 4.084382 3.080727 2.600196 16 H 3.415521 5.052018 3.826860 2.450285 3.809928 11 12 13 14 15 11 H 0.000000 12 H 3.049146 0.000000 13 H 5.045477 3.807782 0.000000 14 H 4.528068 2.601669 1.827215 0.000000 15 H 3.807230 3.404352 3.048030 2.224291 0.000000 16 H 4.294264 4.509462 2.655120 3.032840 1.827281 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 -1.089064 1.229088 0.182412 2 6 0 -1.429746 0.015254 -0.410660 3 6 0 -1.115560 -1.210752 0.172026 4 6 0 1.089880 -1.229032 0.182062 5 6 0 1.427141 -0.015561 -0.412791 6 6 0 1.117057 1.211146 0.171685 7 1 0 -1.307467 2.161060 -0.332661 8 1 0 -1.616234 0.021688 -1.485726 9 1 0 1.609027 -0.022650 -1.488641 10 1 0 1.136127 1.297749 1.254944 11 1 0 1.348577 2.132341 -0.357031 12 1 0 -1.095437 1.303261 1.266766 13 1 0 -1.347549 -2.132368 -0.355608 14 1 0 -1.128428 -1.298174 1.255238 15 1 0 1.095831 -1.302109 1.266443 16 1 0 1.307306 -2.161653 -0.332125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422922 3.5682133 2.2808918 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1576617584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000632 -0.000894 0.000742 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543086657 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129452 -0.000216778 0.000160448 2 6 -0.000374422 0.000157558 -0.000070014 3 6 0.000151764 0.000046790 0.000021805 4 6 0.000023221 0.000170470 0.000043759 5 6 -0.000033611 -0.000241975 0.000117222 6 6 0.000087530 0.000193592 -0.000356054 7 1 -0.000022354 0.000022965 -0.000032089 8 1 0.000064757 -0.000039510 -0.000003862 9 1 -0.000092930 0.000006202 0.000050152 10 1 0.000156598 -0.000050973 -0.000048408 11 1 0.000041386 0.000010415 0.000077688 12 1 -0.000108898 0.000017543 0.000046769 13 1 0.000052201 0.000010926 0.000023873 14 1 -0.000003657 -0.000071587 0.000023895 15 1 -0.000056124 0.000037273 0.000037809 16 1 -0.000014912 -0.000052912 -0.000092994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374422 RMS 0.000117208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234083 RMS 0.000062360 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04254 0.00103 0.00696 0.01006 0.01128 Eigenvalues --- 0.01421 0.02430 0.02559 0.02773 0.03021 Eigenvalues --- 0.03336 0.03678 0.03948 0.04083 0.04152 Eigenvalues --- 0.04626 0.04805 0.05065 0.05233 0.05569 Eigenvalues --- 0.06152 0.07155 0.07575 0.10350 0.11394 Eigenvalues --- 0.11722 0.12255 0.17854 0.34798 0.38921 Eigenvalues --- 0.39029 0.39191 0.39276 0.39341 0.39453 Eigenvalues --- 0.39601 0.39719 0.40071 0.40230 0.42195 Eigenvalues --- 0.45718 0.51386 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D6 D38 1 -0.64082 0.54404 0.14155 0.13243 -0.13161 D41 A5 A1 R1 A10 1 -0.12050 -0.11585 -0.11343 -0.10720 0.10684 RFO step: Lambda0=6.806715086D-08 Lambda=-3.00148206D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01946458 RMS(Int)= 0.00014935 Iteration 2 RMS(Cart)= 0.00019494 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00006 0.00000 0.00038 0.00039 2.63328 R2 4.16915 -0.00018 0.00000 -0.00479 -0.00477 4.16438 R3 2.05414 -0.00001 0.00000 0.00006 0.00006 2.05419 R4 2.05396 0.00002 0.00000 -0.00018 -0.00018 2.05378 R5 2.63298 0.00008 0.00000 0.00009 0.00009 2.63307 R6 2.06196 0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16786 0.00008 0.00000 -0.00218 -0.00220 4.16566 R8 2.05415 0.00001 0.00000 -0.00008 -0.00008 2.05408 R9 2.05377 0.00001 0.00000 0.00023 0.00023 2.05400 R10 2.63216 0.00008 0.00000 0.00205 0.00204 2.63420 R11 2.05386 0.00003 0.00000 -0.00001 -0.00001 2.05385 R12 2.05402 0.00002 0.00000 0.00023 0.00023 2.05425 R13 2.63383 -0.00023 0.00000 -0.00227 -0.00227 2.63156 R14 2.06196 -0.00001 0.00000 -0.00007 -0.00007 2.06189 R15 2.05391 -0.00002 0.00000 -0.00001 -0.00001 2.05390 R16 2.05428 -0.00005 0.00000 -0.00036 -0.00036 2.05393 A1 1.80838 -0.00014 0.00000 -0.00317 -0.00329 1.80509 A2 2.08993 0.00003 0.00000 -0.00137 -0.00134 2.08859 A3 2.07452 0.00004 0.00000 0.00327 0.00326 2.07778 A4 1.77786 0.00004 0.00000 0.00509 0.00515 1.78300 A5 1.58207 -0.00002 0.00000 -0.00568 -0.00564 1.57643 A6 1.99659 0.00000 0.00000 0.00011 0.00010 1.99670 A7 2.13346 0.00004 0.00000 0.00088 0.00080 2.13426 A8 2.04435 -0.00002 0.00000 0.00043 0.00045 2.04480 A9 2.04403 0.00000 0.00000 0.00085 0.00088 2.04491 A10 1.80769 -0.00002 0.00000 -0.00134 -0.00148 1.80620 A11 2.08853 0.00001 0.00000 0.00227 0.00229 2.09083 A12 2.07708 -0.00004 0.00000 -0.00353 -0.00352 2.07355 A13 1.78093 0.00002 0.00000 -0.00329 -0.00321 1.77772 A14 1.57743 0.00003 0.00000 0.00553 0.00556 1.58299 A15 1.99661 0.00001 0.00000 0.00082 0.00081 1.99742 A16 1.80591 -0.00005 0.00000 0.00205 0.00189 1.80781 A17 1.58137 0.00001 0.00000 -0.00356 -0.00354 1.57783 A18 1.77724 0.00006 0.00000 0.00553 0.00562 1.78286 A19 2.07527 -0.00001 0.00000 0.00102 0.00103 2.07630 A20 2.09098 -0.00002 0.00000 -0.00366 -0.00365 2.08734 A21 1.99675 0.00003 0.00000 0.00064 0.00063 1.99739 A22 2.13390 -0.00001 0.00000 -0.00036 -0.00043 2.13347 A23 2.04405 0.00007 0.00000 0.00091 0.00094 2.04499 A24 2.04461 -0.00006 0.00000 -0.00056 -0.00054 2.04407 A25 1.80459 0.00020 0.00000 0.00521 0.00508 1.80966 A26 1.58285 -0.00018 0.00000 -0.00612 -0.00609 1.57676 A27 1.78077 -0.00007 0.00000 -0.00278 -0.00274 1.77803 A28 2.07622 0.00003 0.00000 -0.00165 -0.00163 2.07460 A29 2.08805 -0.00002 0.00000 0.00390 0.00392 2.09197 A30 1.99707 0.00001 0.00000 -0.00087 -0.00089 1.99618 D1 1.12271 0.00004 0.00000 -0.01047 -0.01050 1.11221 D2 -1.63886 -0.00004 0.00000 -0.01709 -0.01709 -1.65595 D3 3.08546 0.00000 0.00000 -0.00704 -0.00707 3.07839 D4 0.32389 -0.00008 0.00000 -0.01366 -0.01366 0.31022 D5 -0.59532 0.00013 0.00000 -0.00291 -0.00290 -0.59822 D6 2.92629 0.00005 0.00000 -0.00953 -0.00949 2.91680 D7 -0.01025 0.00000 0.00000 0.02744 0.02744 0.01719 D8 -2.10537 0.00000 0.00000 0.03009 0.03010 -2.07527 D9 2.16765 0.00004 0.00000 0.03278 0.03276 2.20041 D10 -2.19057 0.00001 0.00000 0.02806 0.02806 -2.16251 D11 1.99750 0.00001 0.00000 0.03071 0.03072 2.02822 D12 -0.01267 0.00005 0.00000 0.03340 0.03339 0.02072 D13 2.08346 0.00002 0.00000 0.02874 0.02874 2.11220 D14 -0.01166 0.00001 0.00000 0.03139 0.03140 0.01974 D15 -2.02183 0.00005 0.00000 0.03407 0.03407 -1.98776 D16 -1.11162 -0.00006 0.00000 -0.01841 -0.01835 -1.12997 D17 -3.07703 -0.00007 0.00000 -0.01445 -0.01440 -3.09143 D18 0.60133 -0.00004 0.00000 -0.01377 -0.01377 0.58756 D19 1.65002 0.00002 0.00000 -0.01187 -0.01185 1.63817 D20 -0.31539 0.00001 0.00000 -0.00791 -0.00789 -0.32329 D21 -2.92022 0.00004 0.00000 -0.00724 -0.00726 -2.92748 D22 -0.01235 0.00000 0.00000 0.03131 0.03131 0.01896 D23 2.08156 -0.00002 0.00000 0.03167 0.03167 2.11323 D24 -2.19253 0.00002 0.00000 0.03210 0.03209 -2.16045 D25 2.16748 0.00002 0.00000 0.03181 0.03181 2.19930 D26 -2.02179 0.00000 0.00000 0.03217 0.03217 -1.98962 D27 -0.01270 0.00004 0.00000 0.03259 0.03259 0.01989 D28 -2.10729 0.00004 0.00000 0.03361 0.03362 -2.07367 D29 -0.01338 0.00002 0.00000 0.03397 0.03397 0.02059 D30 1.99571 0.00005 0.00000 0.03440 0.03439 2.03011 D31 1.12818 -0.00009 0.00000 -0.02136 -0.02142 1.10676 D32 -1.63562 -0.00009 0.00000 -0.02122 -0.02124 -1.65686 D33 -0.58781 -0.00007 0.00000 -0.01868 -0.01868 -0.60649 D34 2.93158 -0.00006 0.00000 -0.01853 -0.01850 2.91308 D35 3.08891 -0.00006 0.00000 -0.01477 -0.01483 3.07408 D36 0.32511 -0.00006 0.00000 -0.01463 -0.01465 0.31046 D37 -1.11677 0.00001 0.00000 -0.00816 -0.00812 -1.12489 D38 0.60049 -0.00008 0.00000 -0.01286 -0.01286 0.58762 D39 -3.07953 -0.00004 0.00000 -0.01031 -0.01028 -3.08981 D40 1.64692 0.00004 0.00000 -0.00800 -0.00800 1.63892 D41 -2.91901 -0.00006 0.00000 -0.01271 -0.01274 -2.93175 D42 -0.31584 -0.00001 0.00000 -0.01016 -0.01016 -0.32600 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.060643 0.001800 NO RMS Displacement 0.019462 0.001200 NO Predicted change in Energy=-1.531682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543453 -1.574009 0.712093 2 6 0 1.133035 -0.687623 -0.187063 3 6 0 1.447096 0.624924 0.159408 4 6 0 -0.521093 1.540180 0.543867 5 6 0 -1.415854 0.491722 0.335890 6 6 0 -1.415178 -0.653636 1.127967 7 1 0 0.262407 -2.570087 0.379709 8 1 0 1.023488 -0.909737 -1.249713 9 1 0 -1.868246 0.411707 -0.653781 10 1 0 -1.156967 -0.563952 2.179908 11 1 0 -2.097802 -1.468565 0.901577 12 1 0 0.804458 -1.509022 1.765096 13 1 0 1.863311 1.295904 -0.587622 14 1 0 1.759681 0.837079 1.178572 15 1 0 -0.219291 1.780826 1.559864 16 1 0 -0.517306 2.386151 -0.138792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393473 0.000000 3 C 2.440765 1.393362 0.000000 4 C 3.295411 2.869409 2.204375 0.000000 5 C 2.871873 2.856776 2.871475 1.393958 0.000000 6 C 2.203696 2.867725 3.281072 2.439958 1.392563 7 H 1.087031 2.150091 3.414691 4.187495 3.491869 8 H 2.126116 1.091128 2.126088 3.406574 3.229336 9 H 3.409541 3.230177 3.420267 2.126648 1.091104 10 H 2.462951 3.295748 3.503853 2.740135 2.140531 11 H 2.650142 3.497615 4.183277 3.415628 2.151227 12 H 1.086814 2.143265 2.746806 3.542051 3.312913 13 H 3.415799 2.151310 1.086970 2.650532 3.500359 14 H 2.740467 2.140645 1.086929 2.469642 3.303545 15 H 3.543361 3.312670 2.464595 1.086851 2.142817 16 H 4.187133 3.489133 2.655131 1.087062 2.149785 6 7 8 9 10 6 C 0.000000 7 H 2.654612 0.000000 8 H 3.415558 2.447657 0.000000 9 H 2.124818 3.807739 3.234729 0.000000 10 H 1.086875 3.046296 4.078756 3.080198 0.000000 11 H 1.086892 2.656366 3.831812 2.450971 1.826917 12 H 2.462601 1.827286 3.081589 4.084546 2.216397 13 H 4.182398 4.294708 2.451228 3.835453 4.498930 14 H 3.507781 3.806414 3.080570 4.086602 3.387093 15 H 2.746505 4.533788 4.083791 3.081195 2.600321 16 H 3.413380 5.043916 3.804086 2.447178 3.806395 11 12 13 14 15 11 H 0.000000 12 H 3.028269 0.000000 13 H 5.054742 3.811046 0.000000 14 H 4.502543 2.600126 1.827759 0.000000 15 H 3.810601 3.451562 3.030525 2.225393 0.000000 16 H 4.294085 4.532574 2.656582 3.052826 1.827749 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 -1.123060 1.206045 0.168261 2 6 0 -1.426806 -0.023721 -0.412410 3 6 0 -1.081804 -1.234314 0.184997 4 6 0 1.122328 -1.206000 0.168656 5 6 0 1.429569 0.024176 -0.410470 6 6 0 1.080400 1.233542 0.185137 7 1 0 -1.359429 2.124736 -0.362563 8 1 0 -1.614404 -0.034225 -1.487239 9 1 0 1.619573 0.035498 -1.484844 10 1 0 1.077708 1.302749 1.269803 11 1 0 1.296273 2.169507 -0.323491 12 1 0 -1.138601 1.296485 1.251194 13 1 0 -1.296921 -2.169359 -0.325806 14 1 0 -1.086138 -1.303045 1.269742 15 1 0 1.139171 -1.296781 1.251579 16 1 0 1.359006 -2.123935 -0.363400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427471 3.5713823 2.2819258 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1967263108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000116 0.000658 -0.012814 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543078867 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012177 0.000234377 -0.000200723 2 6 0.000360346 -0.000143092 0.000090942 3 6 -0.000085008 -0.000187578 0.000015240 4 6 -0.000116222 -0.000278352 -0.000031794 5 6 0.000202910 0.000299004 -0.000306362 6 6 -0.000232513 -0.000250118 0.000668608 7 1 0.000034346 -0.000001148 0.000018789 8 1 -0.000088760 0.000032460 0.000017012 9 1 0.000022465 0.000057908 -0.000043189 10 1 -0.000230341 0.000084754 0.000051815 11 1 -0.000024032 -0.000004864 -0.000181799 12 1 0.000159855 0.000029922 -0.000094981 13 1 -0.000065856 -0.000030447 -0.000035184 14 1 0.000038566 0.000099448 -0.000052199 15 1 0.000025349 -0.000019268 -0.000055853 16 1 0.000011071 0.000076994 0.000139679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668608 RMS 0.000169283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350503 RMS 0.000095036 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04235 0.00194 0.00705 0.01014 0.01129 Eigenvalues --- 0.01412 0.02477 0.02610 0.02780 0.03021 Eigenvalues --- 0.03343 0.03682 0.03953 0.04077 0.04165 Eigenvalues --- 0.04630 0.04846 0.05092 0.05236 0.05601 Eigenvalues --- 0.06182 0.07175 0.07577 0.10379 0.11408 Eigenvalues --- 0.11755 0.12257 0.17863 0.34798 0.38926 Eigenvalues --- 0.39029 0.39192 0.39277 0.39343 0.39453 Eigenvalues --- 0.39602 0.39720 0.40071 0.40232 0.42286 Eigenvalues --- 0.45722 0.51383 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D38 D6 1 0.63962 -0.54288 -0.14172 0.13567 -0.13347 D41 A5 A1 R1 A25 1 0.12490 0.11638 0.11324 0.10704 0.10669 RFO step: Lambda0=7.058997133D-08 Lambda=-2.74227627D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01174467 RMS(Int)= 0.00005440 Iteration 2 RMS(Cart)= 0.00007101 RMS(Int)= 0.00001459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00018 0.00000 -0.00049 -0.00048 2.63280 R2 4.16438 0.00032 0.00000 0.00550 0.00550 4.16988 R3 2.05419 -0.00001 0.00000 -0.00009 -0.00009 2.05410 R4 2.05378 -0.00005 0.00000 0.00005 0.00005 2.05383 R5 2.63307 -0.00019 0.00000 -0.00018 -0.00018 2.63289 R6 2.06193 -0.00001 0.00000 0.00000 0.00000 2.06193 R7 4.16566 0.00001 0.00000 0.00420 0.00419 4.16985 R8 2.05408 -0.00002 0.00000 0.00003 0.00003 2.05410 R9 2.05400 -0.00002 0.00000 -0.00015 -0.00015 2.05384 R10 2.63420 -0.00017 0.00000 -0.00129 -0.00129 2.63291 R11 2.05385 -0.00005 0.00000 -0.00001 -0.00001 2.05384 R12 2.05425 -0.00003 0.00000 -0.00013 -0.00013 2.05412 R13 2.63156 0.00035 0.00000 0.00126 0.00126 2.63282 R14 2.06189 0.00003 0.00000 0.00005 0.00005 2.06194 R15 2.05390 0.00000 0.00000 -0.00004 -0.00004 2.05385 R16 2.05393 0.00006 0.00000 0.00017 0.00017 2.05410 A1 1.80509 0.00019 0.00000 0.00136 0.00132 1.80641 A2 2.08859 -0.00005 0.00000 0.00086 0.00087 2.08946 A3 2.07778 -0.00007 0.00000 -0.00190 -0.00190 2.07588 A4 1.78300 -0.00007 0.00000 -0.00352 -0.00349 1.77951 A5 1.57643 0.00005 0.00000 0.00345 0.00347 1.57989 A6 1.99670 0.00003 0.00000 0.00035 0.00035 1.99705 A7 2.13426 -0.00007 0.00000 -0.00024 -0.00027 2.13400 A8 2.04480 0.00001 0.00000 -0.00028 -0.00027 2.04454 A9 2.04491 0.00003 0.00000 -0.00038 -0.00037 2.04454 A10 1.80620 -0.00001 0.00000 0.00024 0.00019 1.80639 A11 2.09083 -0.00002 0.00000 -0.00133 -0.00132 2.08951 A12 2.07355 0.00005 0.00000 0.00219 0.00219 2.07574 A13 1.77772 -0.00002 0.00000 0.00186 0.00189 1.77961 A14 1.58299 0.00000 0.00000 -0.00297 -0.00296 1.58003 A15 1.99742 -0.00002 0.00000 -0.00040 -0.00041 1.99702 A16 1.80781 0.00008 0.00000 -0.00128 -0.00133 1.80648 A17 1.57783 0.00002 0.00000 0.00200 0.00201 1.57985 A18 1.78286 -0.00008 0.00000 -0.00316 -0.00313 1.77973 A19 2.07630 0.00002 0.00000 -0.00046 -0.00046 2.07584 A20 2.08734 0.00001 0.00000 0.00213 0.00213 2.08947 A21 1.99739 -0.00004 0.00000 -0.00044 -0.00044 1.99695 A22 2.13347 -0.00002 0.00000 0.00048 0.00045 2.13393 A23 2.04499 -0.00009 0.00000 -0.00037 -0.00036 2.04464 A24 2.04407 0.00012 0.00000 0.00049 0.00050 2.04456 A25 1.80966 -0.00029 0.00000 -0.00315 -0.00320 1.80646 A26 1.57676 0.00027 0.00000 0.00297 0.00298 1.57974 A27 1.77803 0.00009 0.00000 0.00125 0.00126 1.77930 A28 2.07460 -0.00003 0.00000 0.00118 0.00119 2.07578 A29 2.09197 0.00000 0.00000 -0.00232 -0.00231 2.08966 A30 1.99618 0.00001 0.00000 0.00092 0.00091 1.99709 D1 1.11221 0.00000 0.00000 0.00784 0.00783 1.12004 D2 -1.65595 0.00007 0.00000 0.01064 0.01064 -1.64531 D3 3.07839 0.00002 0.00000 0.00484 0.00482 3.08321 D4 0.31022 0.00009 0.00000 0.00764 0.00764 0.31786 D5 -0.59822 -0.00015 0.00000 0.00353 0.00353 -0.59469 D6 2.91680 -0.00008 0.00000 0.00633 0.00634 2.92315 D7 0.01719 0.00000 0.00000 -0.01686 -0.01686 0.00033 D8 -2.07527 0.00000 0.00000 -0.01846 -0.01846 -2.09373 D9 2.20041 -0.00008 0.00000 -0.02023 -0.02024 2.18018 D10 -2.16251 0.00000 0.00000 -0.01685 -0.01685 -2.17936 D11 2.02822 0.00001 0.00000 -0.01846 -0.01845 2.00977 D12 0.02072 -0.00008 0.00000 -0.02023 -0.02023 0.00049 D13 2.11220 -0.00003 0.00000 -0.01766 -0.01766 2.09454 D14 0.01974 -0.00003 0.00000 -0.01927 -0.01927 0.00047 D15 -1.98776 -0.00012 0.00000 -0.02104 -0.02104 -2.00880 D16 -1.12997 0.00003 0.00000 0.00960 0.00963 -1.12034 D17 -3.09143 0.00007 0.00000 0.00775 0.00777 -3.08366 D18 0.58756 0.00004 0.00000 0.00693 0.00693 0.59449 D19 1.63817 -0.00005 0.00000 0.00683 0.00683 1.64501 D20 -0.32329 -0.00001 0.00000 0.00497 0.00498 -0.31831 D21 -2.92748 -0.00003 0.00000 0.00415 0.00414 -2.92334 D22 0.01896 -0.00001 0.00000 -0.01866 -0.01866 0.00030 D23 2.11323 0.00002 0.00000 -0.01876 -0.01876 2.09446 D24 -2.16045 -0.00003 0.00000 -0.01907 -0.01908 -2.17952 D25 2.19930 -0.00004 0.00000 -0.01921 -0.01921 2.18009 D26 -1.98962 -0.00001 0.00000 -0.01931 -0.01932 -2.00894 D27 0.01989 -0.00006 0.00000 -0.01963 -0.01963 0.00026 D28 -2.07367 -0.00006 0.00000 -0.02012 -0.02012 -2.09379 D29 0.02059 -0.00003 0.00000 -0.02023 -0.02023 0.00037 D30 2.03011 -0.00008 0.00000 -0.02054 -0.02054 2.00956 D31 1.10676 0.00015 0.00000 0.01323 0.01321 1.11996 D32 -1.65686 0.00010 0.00000 0.01133 0.01132 -1.64554 D33 -0.60649 0.00007 0.00000 0.01176 0.01176 -0.59473 D34 2.91308 0.00002 0.00000 0.00986 0.00987 2.92295 D35 3.07408 0.00012 0.00000 0.00941 0.00939 3.08347 D36 0.31046 0.00006 0.00000 0.00751 0.00751 0.31797 D37 -1.12489 -0.00003 0.00000 0.00461 0.00462 -1.12027 D38 0.58762 0.00010 0.00000 0.00665 0.00665 0.59427 D39 -3.08981 0.00006 0.00000 0.00648 0.00649 -3.08332 D40 1.63892 -0.00002 0.00000 0.00633 0.00633 1.64525 D41 -2.93175 0.00011 0.00000 0.00837 0.00836 -2.92340 D42 -0.32600 0.00007 0.00000 0.00820 0.00820 -0.31780 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.036894 0.001800 NO RMS Displacement 0.011748 0.001200 NO Predicted change in Energy=-1.379188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546322 -1.569787 0.719233 2 6 0 1.133630 -0.689695 -0.187167 3 6 0 1.448184 0.625080 0.149888 4 6 0 -0.519676 1.538363 0.552990 5 6 0 -1.414366 0.492752 0.335178 6 6 0 -1.421384 -0.656388 1.122907 7 1 0 0.268441 -2.569831 0.396399 8 1 0 1.019211 -0.917880 -1.248016 9 1 0 -1.861486 0.418657 -0.657374 10 1 0 -1.176490 -0.571831 2.178428 11 1 0 -2.100736 -1.470278 0.882915 12 1 0 0.808495 -1.493813 1.771240 13 1 0 1.855777 1.292223 -0.605308 14 1 0 1.769470 0.845256 1.164547 15 1 0 -0.215976 1.767118 1.571160 16 1 0 -0.514224 2.391916 -0.120040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393217 0.000000 3 C 2.440277 1.393264 0.000000 4 C 3.290074 2.871498 2.206592 0.000000 5 C 2.871561 2.857151 2.871590 1.393275 0.000000 6 C 2.206608 2.871498 3.289886 2.440250 1.393231 7 H 1.086981 2.150352 3.414677 4.186038 3.494998 8 H 2.125718 1.091129 2.125766 3.412467 3.227798 9 H 3.412696 3.228042 3.412945 2.125836 1.091130 10 H 2.468451 3.308563 3.526540 2.743424 2.141844 11 H 2.653980 3.495069 4.186011 3.414751 2.150490 12 H 1.086842 2.141886 2.743665 3.527360 3.309053 13 H 3.414702 2.150428 1.086984 2.654245 3.495355 14 H 2.743507 2.141845 1.086847 2.468722 3.308915 15 H 3.527296 3.308940 2.468540 1.086845 2.141915 16 H 4.186195 3.495176 2.654358 1.086992 2.150418 6 7 8 9 10 6 C 0.000000 7 H 2.654165 0.000000 8 H 3.412647 2.448816 0.000000 9 H 2.125750 3.818126 3.230109 0.000000 10 H 1.086852 3.042279 4.084284 3.080918 0.000000 11 H 1.086983 2.656825 3.818387 2.449042 1.827510 12 H 2.468599 1.827474 3.080911 4.084667 2.226212 13 H 4.186121 4.294010 2.448975 3.818884 4.518687 14 H 3.526786 3.808669 3.080910 4.084755 3.422685 15 H 2.743597 4.519276 4.084441 3.080976 2.600393 16 H 3.414676 5.049575 3.818181 2.448998 3.808589 11 12 13 14 15 11 H 0.000000 12 H 3.041924 0.000000 13 H 5.049774 3.808777 0.000000 14 H 4.518795 2.600537 1.827462 0.000000 15 H 3.808771 3.423923 3.042154 2.226467 0.000000 16 H 4.294121 4.519449 2.657389 3.042627 1.827424 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 -1.103623 1.219911 0.176843 2 6 0 -1.428537 -0.000350 -0.411755 3 6 0 -1.102999 -1.220366 0.177116 4 6 0 1.103593 -1.219922 0.176851 5 6 0 1.428613 0.000389 -0.411722 6 6 0 1.102985 1.220328 0.177180 7 1 0 -1.328939 2.146645 -0.344622 8 1 0 -1.614866 -0.000503 -1.486857 9 1 0 1.615242 0.000630 -1.486773 10 1 0 1.112521 1.300157 1.261055 11 1 0 1.327886 2.147444 -0.343786 12 1 0 -1.113692 1.300249 1.260665 13 1 0 -1.328208 -2.147365 -0.343929 14 1 0 -1.112891 -1.300288 1.260976 15 1 0 1.113576 -1.300236 1.260678 16 1 0 1.329181 -2.146677 -0.344480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422657 3.5668914 2.2802355 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1433683137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000055 -0.000295 0.007665 Ang= 0.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093037 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022823 -0.000021899 -0.000000277 2 6 -0.000026944 0.000029272 -0.000015169 3 6 0.000017555 -0.000015559 -0.000000134 4 6 -0.000019338 0.000010758 0.000000505 5 6 0.000023732 -0.000016228 -0.000008426 6 6 -0.000007576 0.000008141 0.000015687 7 1 -0.000004748 -0.000002559 0.000002838 8 1 0.000003484 0.000000186 0.000000567 9 1 0.000006503 0.000004048 0.000001039 10 1 0.000005760 -0.000007206 -0.000003824 11 1 -0.000003660 0.000006670 -0.000002201 12 1 -0.000014013 0.000010688 0.000007053 13 1 -0.000012253 0.000005411 -0.000002244 14 1 -0.000016429 0.000010848 0.000007766 15 1 0.000015222 -0.000014193 0.000002566 16 1 0.000009882 -0.000008378 -0.000005750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029272 RMS 0.000012099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029971 RMS 0.000006627 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04224 0.00196 0.00705 0.01003 0.01132 Eigenvalues --- 0.01427 0.02489 0.02610 0.02779 0.03035 Eigenvalues --- 0.03315 0.03682 0.03944 0.04063 0.04168 Eigenvalues --- 0.04636 0.04868 0.05113 0.05245 0.05637 Eigenvalues --- 0.06185 0.07192 0.07576 0.10393 0.11412 Eigenvalues --- 0.11761 0.12254 0.17862 0.34799 0.38927 Eigenvalues --- 0.39030 0.39191 0.39278 0.39343 0.39453 Eigenvalues --- 0.39602 0.39720 0.40071 0.40231 0.42319 Eigenvalues --- 0.45726 0.51393 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D38 D6 1 0.63716 -0.54614 -0.14002 0.13748 -0.13293 D41 A5 A1 A25 R1 1 0.12294 0.11566 0.11188 0.10926 0.10736 RFO step: Lambda0=6.052571840D-09 Lambda=-7.96371507D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035132 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 0.00001 0.00000 0.00009 0.00009 2.63289 R2 4.16988 0.00000 0.00000 -0.00030 -0.00030 4.16959 R3 2.05410 0.00000 0.00000 0.00001 0.00001 2.05410 R4 2.05383 0.00000 0.00000 0.00001 0.00001 2.05385 R5 2.63289 -0.00001 0.00000 -0.00009 -0.00009 2.63279 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R7 4.16985 -0.00003 0.00000 0.00010 0.00010 4.16996 R8 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R9 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.63291 -0.00001 0.00000 -0.00011 -0.00011 2.63280 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 0.00004 0.00004 2.63287 R14 2.06194 0.00000 0.00000 -0.00001 -0.00001 2.06193 R15 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A1 1.80641 0.00000 0.00000 0.00002 0.00002 1.80644 A2 2.08946 0.00000 0.00000 0.00015 0.00015 2.08960 A3 2.07588 0.00000 0.00000 0.00003 0.00003 2.07591 A4 1.77951 0.00000 0.00000 -0.00014 -0.00014 1.77936 A5 1.57989 -0.00001 0.00000 -0.00027 -0.00027 1.57963 A6 1.99705 0.00000 0.00000 0.00001 0.00001 1.99706 A7 2.13400 0.00000 0.00000 -0.00001 -0.00001 2.13399 A8 2.04454 0.00000 0.00000 0.00006 0.00006 2.04460 A9 2.04454 0.00000 0.00000 0.00003 0.00003 2.04458 A10 1.80639 0.00000 0.00000 -0.00003 -0.00003 1.80637 A11 2.08951 0.00000 0.00000 0.00008 0.00008 2.08959 A12 2.07574 0.00001 0.00000 0.00014 0.00014 2.07588 A13 1.77961 -0.00001 0.00000 -0.00006 -0.00006 1.77956 A14 1.58003 -0.00001 0.00000 -0.00049 -0.00049 1.57955 A15 1.99702 0.00000 0.00000 0.00007 0.00007 1.99709 A16 1.80648 0.00000 0.00000 -0.00012 -0.00012 1.80636 A17 1.57985 -0.00001 0.00000 -0.00025 -0.00025 1.57960 A18 1.77973 -0.00001 0.00000 -0.00022 -0.00022 1.77951 A19 2.07584 0.00000 0.00000 -0.00002 -0.00002 2.07583 A20 2.08947 0.00000 0.00000 0.00015 0.00015 2.08961 A21 1.99695 0.00001 0.00000 0.00017 0.00017 1.99711 A22 2.13393 0.00001 0.00000 0.00005 0.00005 2.13397 A23 2.04464 -0.00001 0.00000 -0.00006 -0.00006 2.04458 A24 2.04456 0.00000 0.00000 0.00001 0.00001 2.04458 A25 1.80646 -0.00001 0.00000 -0.00005 -0.00005 1.80642 A26 1.57974 0.00000 0.00000 0.00001 0.00001 1.57974 A27 1.77930 0.00001 0.00000 0.00016 0.00016 1.77946 A28 2.07578 0.00000 0.00000 0.00007 0.00007 2.07585 A29 2.08966 0.00000 0.00000 -0.00010 -0.00010 2.08956 A30 1.99709 0.00000 0.00000 -0.00002 -0.00002 1.99707 D1 1.12004 0.00000 0.00000 0.00025 0.00025 1.12029 D2 -1.64531 -0.00001 0.00000 -0.00001 -0.00001 -1.64532 D3 3.08321 0.00000 0.00000 0.00016 0.00016 3.08337 D4 0.31786 -0.00001 0.00000 -0.00010 -0.00010 0.31776 D5 -0.59469 0.00001 0.00000 0.00055 0.00055 -0.59414 D6 2.92315 0.00001 0.00000 0.00028 0.00028 2.92343 D7 0.00033 0.00000 0.00000 -0.00045 -0.00045 -0.00012 D8 -2.09373 0.00000 0.00000 -0.00052 -0.00052 -2.09425 D9 2.18018 0.00000 0.00000 -0.00051 -0.00051 2.17966 D10 -2.17936 0.00000 0.00000 -0.00056 -0.00056 -2.17992 D11 2.00977 0.00000 0.00000 -0.00063 -0.00063 2.00914 D12 0.00049 0.00000 0.00000 -0.00062 -0.00062 -0.00013 D13 2.09454 0.00000 0.00000 -0.00050 -0.00050 2.09404 D14 0.00047 0.00000 0.00000 -0.00056 -0.00056 -0.00009 D15 -2.00880 0.00000 0.00000 -0.00056 -0.00056 -2.00936 D16 -1.12034 0.00000 0.00000 0.00023 0.00023 -1.12012 D17 -3.08366 0.00001 0.00000 0.00028 0.00028 -3.08338 D18 0.59449 -0.00001 0.00000 -0.00033 -0.00033 0.59417 D19 1.64501 0.00000 0.00000 0.00050 0.00050 1.64550 D20 -0.31831 0.00001 0.00000 0.00055 0.00055 -0.31776 D21 -2.92334 -0.00001 0.00000 -0.00006 -0.00006 -2.92340 D22 0.00030 0.00000 0.00000 -0.00047 -0.00047 -0.00016 D23 2.09446 0.00000 0.00000 -0.00057 -0.00057 2.09389 D24 -2.17952 0.00000 0.00000 -0.00048 -0.00048 -2.18000 D25 2.18009 0.00000 0.00000 -0.00042 -0.00042 2.17967 D26 -2.00894 0.00000 0.00000 -0.00052 -0.00052 -2.00946 D27 0.00026 0.00000 0.00000 -0.00043 -0.00043 -0.00017 D28 -2.09379 0.00000 0.00000 -0.00047 -0.00047 -2.09426 D29 0.00037 0.00000 0.00000 -0.00057 -0.00057 -0.00020 D30 2.00956 0.00000 0.00000 -0.00048 -0.00048 2.00908 D31 1.11996 0.00001 0.00000 0.00035 0.00035 1.12032 D32 -1.64554 0.00000 0.00000 0.00036 0.00036 -1.64518 D33 -0.59473 0.00002 0.00000 0.00073 0.00073 -0.59401 D34 2.92295 0.00001 0.00000 0.00073 0.00073 2.92368 D35 3.08347 0.00000 0.00000 0.00006 0.00006 3.08354 D36 0.31797 -0.00001 0.00000 0.00007 0.00007 0.31803 D37 -1.12027 0.00000 0.00000 0.00006 0.00006 -1.12021 D38 0.59427 -0.00001 0.00000 0.00006 0.00006 0.59433 D39 -3.08332 0.00000 0.00000 -0.00006 -0.00006 -3.08337 D40 1.64525 0.00000 0.00000 0.00005 0.00005 1.64530 D41 -2.92340 0.00000 0.00000 0.00005 0.00005 -2.92335 D42 -0.31780 0.00000 0.00000 -0.00007 -0.00007 -0.31787 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-3.679351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4998 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7171 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9582 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5212 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4225 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2691 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1432 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1438 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4988 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7201 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9312 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9642 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5292 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4207 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5035 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5186 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9712 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9369 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7177 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4165 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.265 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1491 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1449 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5027 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5123 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9461 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9335 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7288 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1735 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2695 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6549 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.212 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0731 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4839 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.019 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.962 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9149 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8679 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1511 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.028 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0082 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0272 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.0959 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1908 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6806 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.062 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.252 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2378 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4952 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0173 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0039 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8775 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9098 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1037 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.015 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9656 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.021 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1396 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1693 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2825 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0756 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4726 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.67 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2182 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1867 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0491 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.661 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2659 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4983 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546322 -1.569787 0.719233 2 6 0 1.133630 -0.689695 -0.187167 3 6 0 1.448184 0.625080 0.149888 4 6 0 -0.519676 1.538363 0.552990 5 6 0 -1.414366 0.492752 0.335178 6 6 0 -1.421384 -0.656388 1.122907 7 1 0 0.268441 -2.569831 0.396399 8 1 0 1.019211 -0.917880 -1.248016 9 1 0 -1.861486 0.418657 -0.657374 10 1 0 -1.176490 -0.571831 2.178428 11 1 0 -2.100736 -1.470278 0.882915 12 1 0 0.808495 -1.493813 1.771240 13 1 0 1.855777 1.292223 -0.605308 14 1 0 1.769470 0.845256 1.164547 15 1 0 -0.215976 1.767118 1.571160 16 1 0 -0.514224 2.391916 -0.120040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393217 0.000000 3 C 2.440277 1.393264 0.000000 4 C 3.290074 2.871498 2.206592 0.000000 5 C 2.871561 2.857151 2.871590 1.393275 0.000000 6 C 2.206608 2.871498 3.289886 2.440250 1.393231 7 H 1.086981 2.150352 3.414677 4.186038 3.494998 8 H 2.125718 1.091129 2.125766 3.412467 3.227798 9 H 3.412696 3.228042 3.412945 2.125836 1.091130 10 H 2.468451 3.308563 3.526540 2.743424 2.141844 11 H 2.653980 3.495069 4.186011 3.414751 2.150490 12 H 1.086842 2.141886 2.743665 3.527360 3.309053 13 H 3.414702 2.150428 1.086984 2.654245 3.495355 14 H 2.743507 2.141845 1.086847 2.468722 3.308915 15 H 3.527296 3.308940 2.468540 1.086845 2.141915 16 H 4.186195 3.495176 2.654358 1.086992 2.150418 6 7 8 9 10 6 C 0.000000 7 H 2.654165 0.000000 8 H 3.412647 2.448816 0.000000 9 H 2.125750 3.818126 3.230109 0.000000 10 H 1.086852 3.042279 4.084284 3.080918 0.000000 11 H 1.086983 2.656825 3.818387 2.449042 1.827510 12 H 2.468599 1.827474 3.080911 4.084667 2.226212 13 H 4.186121 4.294010 2.448975 3.818884 4.518687 14 H 3.526786 3.808669 3.080910 4.084755 3.422685 15 H 2.743597 4.519276 4.084441 3.080976 2.600393 16 H 3.414676 5.049575 3.818181 2.448998 3.808589 11 12 13 14 15 11 H 0.000000 12 H 3.041924 0.000000 13 H 5.049774 3.808777 0.000000 14 H 4.518795 2.600537 1.827462 0.000000 15 H 3.808771 3.423923 3.042154 2.226467 0.000000 16 H 4.294121 4.519449 2.657389 3.042627 1.827424 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 -1.103623 1.219911 0.176843 2 6 0 -1.428537 -0.000350 -0.411755 3 6 0 -1.102999 -1.220366 0.177116 4 6 0 1.103593 -1.219922 0.176851 5 6 0 1.428613 0.000389 -0.411722 6 6 0 1.102985 1.220328 0.177180 7 1 0 -1.328939 2.146645 -0.344622 8 1 0 -1.614866 -0.000503 -1.486857 9 1 0 1.615242 0.000630 -1.486773 10 1 0 1.112521 1.300157 1.261055 11 1 0 1.327886 2.147444 -0.343786 12 1 0 -1.113692 1.300249 1.260665 13 1 0 -1.328208 -2.147365 -0.343929 14 1 0 -1.112891 -1.300288 1.260976 15 1 0 1.113576 -1.300236 1.260678 16 1 0 1.329181 -2.146677 -0.344480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422657 3.5668914 2.2802355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18444 -10.18443 -10.18443 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44913 -0.43518 Alpha occ. eigenvalues -- -0.39884 -0.37906 -0.36756 -0.35434 -0.34035 Alpha occ. eigenvalues -- -0.33398 -0.22867 -0.21276 Alpha virt. eigenvalues -- 0.00174 0.00841 0.09663 0.11582 0.12931 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23467 0.26875 0.32841 Alpha virt. eigenvalues -- 0.36268 0.40850 0.48513 0.49956 0.54640 Alpha virt. eigenvalues -- 0.55113 0.55849 0.58265 0.60939 0.62013 Alpha virt. eigenvalues -- 0.64532 0.64809 0.67155 0.70483 0.72809 Alpha virt. eigenvalues -- 0.78196 0.79564 0.83963 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87696 0.88167 0.89968 0.91139 0.92632 Alpha virt. eigenvalues -- 0.94165 0.95471 0.98040 1.01374 1.09303 Alpha virt. eigenvalues -- 1.13655 1.21498 1.21861 1.27779 1.42538 Alpha virt. eigenvalues -- 1.52997 1.53112 1.53241 1.60712 1.64508 Alpha virt. eigenvalues -- 1.73590 1.78192 1.81262 1.86671 1.89379 Alpha virt. eigenvalues -- 1.96341 2.01958 2.05472 2.05795 2.06413 Alpha virt. eigenvalues -- 2.07100 2.13697 2.17962 2.25906 2.25978 Alpha virt. eigenvalues -- 2.30132 2.31335 2.35450 2.50912 2.51905 Alpha virt. eigenvalues -- 2.56668 2.58142 2.76020 2.81145 2.85085 Alpha virt. eigenvalues -- 2.89325 4.11762 4.27094 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092605 0.566547 -0.042832 -0.021190 -0.023307 0.107713 2 C 0.566547 4.723878 0.566507 -0.023305 -0.041560 -0.023316 3 C -0.042832 0.566507 5.092556 0.107782 -0.023315 -0.021189 4 C -0.021190 -0.023305 0.107782 5.092578 0.566487 -0.042824 5 C -0.023307 -0.041560 -0.023315 0.566487 4.723884 0.566557 6 C 0.107713 -0.023316 -0.021189 -0.042824 0.566557 5.092557 7 H 0.364833 -0.025875 0.005212 0.000207 0.000374 -0.007183 8 H -0.054238 0.377112 -0.054238 0.000338 -0.001128 0.000339 9 H 0.000338 -0.001129 0.000339 -0.054233 0.377111 -0.054239 10 H -0.013108 -0.001343 0.001183 -0.008936 -0.035409 0.370465 11 H -0.007188 0.000375 0.000207 0.005212 -0.025871 0.364835 12 H 0.370467 -0.035403 -0.008935 0.001181 -0.001339 -0.013107 13 H 0.005212 -0.025873 0.364833 -0.007187 0.000375 0.000207 14 H -0.008935 -0.035412 0.370461 -0.013106 -0.001340 0.001183 15 H 0.001182 -0.001341 -0.013108 0.370462 -0.035400 -0.008935 16 H 0.000207 0.000374 -0.007184 0.364829 -0.025874 0.005212 7 8 9 10 11 12 1 C 0.364833 -0.054238 0.000338 -0.013108 -0.007188 0.370467 2 C -0.025875 0.377112 -0.001129 -0.001343 0.000375 -0.035403 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008935 4 C 0.000207 0.000338 -0.054233 -0.008936 0.005212 0.001181 5 C 0.000374 -0.001128 0.377111 -0.035409 -0.025871 -0.001339 6 C -0.007183 0.000339 -0.054239 0.370465 0.364835 -0.013107 7 H 0.567552 -0.007043 0.000054 0.000862 -0.001471 -0.041541 8 H -0.007043 0.617642 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005752 -0.007038 -0.000051 10 H 0.000862 -0.000051 0.005752 0.575636 -0.041539 -0.003859 11 H -0.001471 0.000054 -0.007038 -0.041539 0.567533 0.000861 12 H -0.041541 0.005751 -0.000051 -0.003859 0.000861 0.575621 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005750 0.005000 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008935 0.001182 0.000207 2 C -0.025873 -0.035412 -0.001341 0.000374 3 C 0.364833 0.370461 -0.013108 -0.007184 4 C -0.007187 -0.013106 0.370462 0.364829 5 C 0.000375 -0.001340 -0.035400 -0.025874 6 C 0.000207 0.001183 -0.008935 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000173 -0.000008 13 H 0.567545 -0.041540 0.000861 -0.001470 14 H -0.041540 0.575646 -0.003857 0.000862 15 H 0.000861 -0.003857 0.575623 -0.041543 16 H -0.001470 0.000862 -0.041543 0.567558 Mulliken charges: 1 1 C -0.338306 2 C -0.020236 3 C -0.338280 4 C -0.338295 5 C -0.020243 6 C -0.338275 7 H 0.144290 8 H 0.117061 9 H 0.117065 10 H 0.145583 11 H 0.144302 12 H 0.145590 13 H 0.144294 14 H 0.145574 15 H 0.145592 16 H 0.144285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 2 C 0.096825 3 C -0.048413 4 C -0.048417 5 C 0.096822 6 C -0.048391 Electronic spatial extent (au): = 605.5566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0615 Tot= 0.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4820 YY= -35.5693 ZZ= -35.6120 XY= -0.0016 XZ= -0.0007 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5943 YY= 2.3184 ZZ= 2.2758 XY= -0.0016 XZ= -0.0007 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0020 ZZZ= 1.2145 XYY= -0.0001 XXY= -0.0028 XXZ= -2.5277 XZZ= -0.0003 YZZ= 0.0005 YYZ= -1.5446 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1594 YYYY= -319.1280 ZZZZ= -94.8272 XXXY= -0.0118 XXXZ= -0.0047 YYYX= -0.0001 YYYZ= -0.0018 ZZZX= -0.0014 ZZZY= -0.0004 XXYY= -119.4759 XXZZ= -79.0168 YYZZ= -70.2657 XXYZ= -0.0004 YYXZ= -0.0003 ZZXY= -0.0028 N-N= 2.251433683137D+02 E-N=-9.924341132851D+02 KE= 2.321693197719D+02 1\1\GINC-CH-MACTEACH02\FTS\RB3LYP\6-31G(d)\C6H10\PAH111\31-Oct-2013\0\ \# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\Titl e Card Required\\0,1\C,0.5463218402,-1.5697872759,0.7192330763\C,1.133 6300464,-0.6896954205,-0.1871668311\C,1.4481835365,0.6250802004,0.1498 875975\C,-0.5196758373,1.5383633907,0.5529899551\C,-1.4143658339,0.492 7524832,0.3351777052\C,-1.4213843693,-0.6563882029,1.1229074383\H,0.26 84414622,-2.569831409,0.3963990904\H,1.0192105093,-0.9178803085,-1.248 0164254\H,-1.8614858076,0.4186568076,-0.6573738318\H,-1.1764903023,-0. 5718306264,2.1784284042\H,-2.1007358252,-1.4702780178,0.882915156\H,0. 8084953022,-1.4938132454,1.7712403548\H,1.8557773794,1.292223469,-0.60 53083715\H,1.7694695996,0.8452564936,1.1645474888\H,-0.2159756412,1.76 71183158,1.5711595645\H,-0.514224449,2.3919158862,-0.1200399912\\Versi on=EM64M-G09RevD.01\State=1-A\HF=-234.543093\RMSD=7.519e-09\RMSF=1.210 e-05\Dipole=0.0062878,0.0033052,0.0231143\Quadrupole=-2.3655058,0.8427 195,1.5227863,1.8958281,0.8303933,-0.3931179\PG=C01 [X(C6H10)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 17 minutes 39.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:16:56 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=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: "Boat_631G_thursday1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5463218402,-1.5697872759,0.7192330763 C,0,1.1336300464,-0.6896954205,-0.1871668311 C,0,1.4481835365,0.6250802004,0.1498875975 C,0,-0.5196758373,1.5383633907,0.5529899551 C,0,-1.4143658339,0.4927524832,0.3351777052 C,0,-1.4213843693,-0.6563882029,1.1229074383 H,0,0.2684414622,-2.569831409,0.3963990904 H,0,1.0192105093,-0.9178803085,-1.2480164254 H,0,-1.8614858076,0.4186568076,-0.6573738318 H,0,-1.1764903023,-0.5718306264,2.1784284042 H,0,-2.1007358252,-1.4702780178,0.882915156 H,0,0.8084953022,-1.4938132454,1.7712403548 H,0,1.8557773794,1.292223469,-0.6053083715 H,0,1.7694695996,0.8452564936,1.1645474888 H,0,-0.2159756412,1.7671183158,1.5711595645 H,0,-0.514224449,2.3919158862,-0.1200399912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4998 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7171 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9393 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9582 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5212 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4225 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2691 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1432 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1438 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4988 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7201 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9312 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9642 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5292 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4207 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5035 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5186 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9712 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9369 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7177 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4165 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.265 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1491 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1449 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5027 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5123 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9461 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9335 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7288 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1735 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2695 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6549 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.212 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0731 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4839 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.019 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.962 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.9149 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8679 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1511 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.028 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0082 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0272 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.0959 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1908 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6806 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.062 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.252 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2378 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.4952 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0173 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0039 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8775 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.9098 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1037 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.015 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9656 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.021 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1396 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1693 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2825 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0756 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.4726 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.67 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2182 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1867 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0491 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.661 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2659 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.4983 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2084 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546322 -1.569787 0.719233 2 6 0 1.133630 -0.689695 -0.187167 3 6 0 1.448184 0.625080 0.149888 4 6 0 -0.519676 1.538363 0.552990 5 6 0 -1.414366 0.492752 0.335178 6 6 0 -1.421384 -0.656388 1.122907 7 1 0 0.268441 -2.569831 0.396399 8 1 0 1.019211 -0.917880 -1.248016 9 1 0 -1.861486 0.418657 -0.657374 10 1 0 -1.176490 -0.571831 2.178428 11 1 0 -2.100736 -1.470278 0.882915 12 1 0 0.808495 -1.493813 1.771240 13 1 0 1.855777 1.292223 -0.605308 14 1 0 1.769470 0.845256 1.164547 15 1 0 -0.215976 1.767118 1.571160 16 1 0 -0.514224 2.391916 -0.120040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393217 0.000000 3 C 2.440277 1.393264 0.000000 4 C 3.290074 2.871498 2.206592 0.000000 5 C 2.871561 2.857151 2.871590 1.393275 0.000000 6 C 2.206608 2.871498 3.289886 2.440250 1.393231 7 H 1.086981 2.150352 3.414677 4.186038 3.494998 8 H 2.125718 1.091129 2.125766 3.412467 3.227798 9 H 3.412696 3.228042 3.412945 2.125836 1.091130 10 H 2.468451 3.308563 3.526540 2.743424 2.141844 11 H 2.653980 3.495069 4.186011 3.414751 2.150490 12 H 1.086842 2.141886 2.743665 3.527360 3.309053 13 H 3.414702 2.150428 1.086984 2.654245 3.495355 14 H 2.743507 2.141845 1.086847 2.468722 3.308915 15 H 3.527296 3.308940 2.468540 1.086845 2.141915 16 H 4.186195 3.495176 2.654358 1.086992 2.150418 6 7 8 9 10 6 C 0.000000 7 H 2.654165 0.000000 8 H 3.412647 2.448816 0.000000 9 H 2.125750 3.818126 3.230109 0.000000 10 H 1.086852 3.042279 4.084284 3.080918 0.000000 11 H 1.086983 2.656825 3.818387 2.449042 1.827510 12 H 2.468599 1.827474 3.080911 4.084667 2.226212 13 H 4.186121 4.294010 2.448975 3.818884 4.518687 14 H 3.526786 3.808669 3.080910 4.084755 3.422685 15 H 2.743597 4.519276 4.084441 3.080976 2.600393 16 H 3.414676 5.049575 3.818181 2.448998 3.808589 11 12 13 14 15 11 H 0.000000 12 H 3.041924 0.000000 13 H 5.049774 3.808777 0.000000 14 H 4.518795 2.600537 1.827462 0.000000 15 H 3.808771 3.423923 3.042154 2.226467 0.000000 16 H 4.294121 4.519449 2.657389 3.042627 1.827424 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 -1.103623 1.219911 0.176843 2 6 0 -1.428537 -0.000350 -0.411755 3 6 0 -1.102999 -1.220366 0.177116 4 6 0 1.103593 -1.219922 0.176851 5 6 0 1.428613 0.000389 -0.411722 6 6 0 1.102985 1.220328 0.177180 7 1 0 -1.328939 2.146645 -0.344622 8 1 0 -1.614866 -0.000503 -1.486857 9 1 0 1.615242 0.000630 -1.486773 10 1 0 1.112521 1.300157 1.261055 11 1 0 1.327886 2.147444 -0.343786 12 1 0 -1.113692 1.300249 1.260665 13 1 0 -1.328208 -2.147365 -0.343929 14 1 0 -1.112891 -1.300288 1.260976 15 1 0 1.113576 -1.300236 1.260678 16 1 0 1.329181 -2.146677 -0.344480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422657 3.5668914 2.2802355 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1433683137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Boat_631G_thursday1.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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093037 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18444 -10.18443 -10.18443 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44913 -0.43518 Alpha occ. eigenvalues -- -0.39884 -0.37906 -0.36756 -0.35434 -0.34035 Alpha occ. eigenvalues -- -0.33398 -0.22867 -0.21276 Alpha virt. eigenvalues -- 0.00174 0.00841 0.09663 0.11582 0.12931 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23467 0.26875 0.32841 Alpha virt. eigenvalues -- 0.36268 0.40850 0.48513 0.49956 0.54640 Alpha virt. eigenvalues -- 0.55113 0.55849 0.58265 0.60939 0.62013 Alpha virt. eigenvalues -- 0.64532 0.64809 0.67155 0.70483 0.72809 Alpha virt. eigenvalues -- 0.78196 0.79564 0.83963 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87696 0.88167 0.89968 0.91139 0.92632 Alpha virt. eigenvalues -- 0.94165 0.95471 0.98040 1.01374 1.09303 Alpha virt. eigenvalues -- 1.13655 1.21498 1.21861 1.27779 1.42538 Alpha virt. eigenvalues -- 1.52997 1.53112 1.53241 1.60712 1.64508 Alpha virt. eigenvalues -- 1.73590 1.78192 1.81262 1.86671 1.89379 Alpha virt. eigenvalues -- 1.96341 2.01958 2.05472 2.05795 2.06413 Alpha virt. eigenvalues -- 2.07100 2.13697 2.17962 2.25906 2.25978 Alpha virt. eigenvalues -- 2.30132 2.31335 2.35450 2.50912 2.51905 Alpha virt. eigenvalues -- 2.56668 2.58142 2.76020 2.81145 2.85085 Alpha virt. eigenvalues -- 2.89325 4.11762 4.27094 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092605 0.566547 -0.042832 -0.021190 -0.023307 0.107713 2 C 0.566547 4.723878 0.566508 -0.023305 -0.041560 -0.023316 3 C -0.042832 0.566508 5.092556 0.107782 -0.023315 -0.021189 4 C -0.021190 -0.023305 0.107782 5.092578 0.566487 -0.042824 5 C -0.023307 -0.041560 -0.023315 0.566487 4.723883 0.566557 6 C 0.107713 -0.023316 -0.021189 -0.042824 0.566557 5.092558 7 H 0.364833 -0.025875 0.005212 0.000207 0.000374 -0.007183 8 H -0.054238 0.377112 -0.054238 0.000338 -0.001128 0.000339 9 H 0.000338 -0.001129 0.000339 -0.054233 0.377111 -0.054239 10 H -0.013108 -0.001343 0.001183 -0.008936 -0.035409 0.370465 11 H -0.007188 0.000375 0.000207 0.005212 -0.025871 0.364835 12 H 0.370467 -0.035403 -0.008935 0.001181 -0.001339 -0.013107 13 H 0.005212 -0.025873 0.364833 -0.007187 0.000375 0.000207 14 H -0.008935 -0.035412 0.370461 -0.013106 -0.001340 0.001183 15 H 0.001182 -0.001341 -0.013108 0.370462 -0.035400 -0.008935 16 H 0.000207 0.000374 -0.007184 0.364829 -0.025874 0.005212 7 8 9 10 11 12 1 C 0.364833 -0.054238 0.000338 -0.013108 -0.007188 0.370467 2 C -0.025875 0.377112 -0.001129 -0.001343 0.000375 -0.035403 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008935 4 C 0.000207 0.000338 -0.054233 -0.008936 0.005212 0.001181 5 C 0.000374 -0.001128 0.377111 -0.035409 -0.025871 -0.001339 6 C -0.007183 0.000339 -0.054239 0.370465 0.364835 -0.013107 7 H 0.567552 -0.007043 0.000054 0.000862 -0.001471 -0.041541 8 H -0.007043 0.617642 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005752 -0.007038 -0.000051 10 H 0.000862 -0.000051 0.005752 0.575636 -0.041539 -0.003859 11 H -0.001471 0.000054 -0.007038 -0.041539 0.567533 0.000861 12 H -0.041541 0.005751 -0.000051 -0.003859 0.000861 0.575621 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005750 0.005000 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008935 0.001182 0.000207 2 C -0.025873 -0.035412 -0.001341 0.000374 3 C 0.364833 0.370461 -0.013108 -0.007184 4 C -0.007187 -0.013106 0.370462 0.364829 5 C 0.000375 -0.001340 -0.035400 -0.025874 6 C 0.000207 0.001183 -0.008935 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000173 -0.000008 13 H 0.567546 -0.041540 0.000861 -0.001470 14 H -0.041540 0.575646 -0.003857 0.000862 15 H 0.000861 -0.003857 0.575623 -0.041543 16 H -0.001470 0.000862 -0.041543 0.567558 Mulliken charges: 1 1 C -0.338306 2 C -0.020236 3 C -0.338280 4 C -0.338295 5 C -0.020243 6 C -0.338275 7 H 0.144290 8 H 0.117061 9 H 0.117065 10 H 0.145583 11 H 0.144302 12 H 0.145590 13 H 0.144294 14 H 0.145574 15 H 0.145592 16 H 0.144285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048426 2 C 0.096825 3 C -0.048412 4 C -0.048418 5 C 0.096822 6 C -0.048391 APT charges: 1 1 C 0.081490 2 C -0.122160 3 C 0.081563 4 C 0.081562 5 C -0.122159 6 C 0.081498 7 H -0.008596 8 H 0.004156 9 H 0.004166 10 H -0.013920 11 H -0.008561 12 H -0.013920 13 H -0.008602 14 H -0.013954 15 H -0.013937 16 H -0.008626 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058975 2 C -0.118004 3 C 0.059007 4 C 0.058998 5 C -0.117992 6 C 0.059017 Electronic spatial extent (au): = 605.5566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0615 Tot= 0.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4820 YY= -35.5693 ZZ= -35.6120 XY= -0.0016 XZ= -0.0007 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5943 YY= 2.3184 ZZ= 2.2758 XY= -0.0016 XZ= -0.0007 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0020 ZZZ= 1.2145 XYY= -0.0001 XXY= -0.0028 XXZ= -2.5277 XZZ= -0.0003 YZZ= 0.0005 YYZ= -1.5446 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1594 YYYY= -319.1280 ZZZZ= -94.8272 XXXY= -0.0118 XXXZ= -0.0047 YYYX= -0.0001 YYYZ= -0.0018 ZZZX= -0.0014 ZZZY= -0.0004 XXYY= -119.4759 XXZZ= -79.0168 YYZZ= -70.2657 XXYZ= -0.0004 YYXZ= -0.0003 ZZXY= -0.0028 N-N= 2.251433683137D+02 E-N=-9.924341120887D+02 KE= 2.321693194676D+02 Exact polarizability: 72.806 -0.004 80.962 -0.001 0.001 55.246 Approx polarizability: 124.893 -0.008 140.142 -0.002 0.003 81.667 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 --- -530.4006 -9.1353 -0.0006 0.0004 0.0006 15.7046 Low frequencies --- 17.7706 135.6145 261.5874 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5767405 1.2091224 0.5196799 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 -- -530.4006 135.5571 261.5874 Red. masses -- 9.1558 2.2435 6.7696 Frc consts -- 1.5176 0.0243 0.2729 IR Inten -- 0.3333 0.0000 0.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.04 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3247 384.9043 401.5749 Red. masses -- 4.4915 2.0934 1.7248 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2906 1.9945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.27 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.27 7 8 9 A A A Frequencies -- 403.8979 437.0733 747.3826 Red. masses -- 2.0925 1.8399 1.4068 Frc consts -- 0.2011 0.2071 0.4630 IR Inten -- 0.1508 0.0655 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.20 0.06 0.11 0.33 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.20 0.06 0.11 -0.33 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.3925 783.0590 831.6741 Red. masses -- 1.4514 1.1067 1.0964 Frc consts -- 0.5062 0.3998 0.4468 IR Inten -- 39.7090 1.6803 23.4017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.8622 960.6800 981.9546 Red. masses -- 1.1889 1.0635 1.2359 Frc consts -- 0.5240 0.5783 0.7021 IR Inten -- 0.0000 0.0000 2.4235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.03 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.05 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.03 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.3568 1013.0909 1020.2062 Red. masses -- 1.0831 1.3885 1.2414 Frc consts -- 0.6246 0.8396 0.7612 IR Inten -- 0.0926 0.2451 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.3733 1040.7163 1079.9704 Red. masses -- 1.4358 1.4131 1.3465 Frc consts -- 0.9103 0.9018 0.9253 IR Inten -- 0.1743 42.6804 0.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.14 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.42 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2932 1284.8275 1286.6914 Red. masses -- 1.3315 1.3793 2.1733 Frc consts -- 0.9173 1.3415 2.1199 IR Inten -- 7.2085 0.8709 0.2266 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.03 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.03 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.01 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 0.09 -0.02 0.17 -0.20 -0.04 0.04 -0.43 -0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 12 1 -0.37 -0.09 0.02 -0.17 -0.21 -0.05 0.04 0.43 0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.05 0.04 0.43 -0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9384 1305.2498 1447.7059 Red. masses -- 2.0195 1.2587 1.3210 Frc consts -- 1.9921 1.2634 1.6312 IR Inten -- 0.5671 0.0000 3.9997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.42 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.42 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.02 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.02 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1454 1542.4888 1556.7133 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4924 1.8793 1.8451 IR Inten -- 0.0000 0.3417 5.4690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.15 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.1914 1639.2327 3135.0336 Red. masses -- 1.8789 3.4701 1.0843 Frc consts -- 2.7468 5.4938 6.2790 IR Inten -- 0.2028 0.0000 8.5611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.2374 3147.8494 3151.8258 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2992 6.1782 6.2130 IR Inten -- 33.3489 0.0002 10.7468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 0.06 -0.25 0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 0.02 0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 0.06 0.25 -0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 -0.02 -0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 0.06 0.25 0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 -0.01 0.02 -0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 -0.01 -0.02 0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3157.3117 3162.9426 3226.1515 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1979 6.2458 6.8470 IR Inten -- 31.5814 5.2445 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.07 -0.28 0.17 -0.08 0.33 -0.18 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.01 -0.02 -0.36 0.00 0.02 0.30 11 1 0.07 0.28 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.18 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.34 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.34 -0.19 40 41 42 A A A Frequencies -- 3227.2487 3237.4594 3241.2361 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8458 6.8844 6.8973 IR Inten -- 1.2075 14.5904 48.4788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.08 0.33 -0.19 0.07 -0.31 0.17 -0.07 0.31 -0.17 8 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.34 11 1 -0.08 -0.33 0.19 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 -0.32 -0.18 -0.07 -0.32 -0.18 -0.07 -0.30 -0.17 14 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 0.32 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.26593 505.97032 791.47140 X 1.00000 -0.00011 0.00000 Y 0.00011 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44227 3.56689 2.28024 1 imaginary frequencies ignored. Zero-point vibrational energy 369540.9 (Joules/Mol) 88.32239 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.37 488.21 553.79 577.78 (Kelvin) 581.12 628.85 1075.32 1106.98 1126.65 1196.59 1244.34 1382.20 1412.81 1423.46 1457.61 1467.85 1492.55 1497.36 1553.83 1555.74 1848.58 1851.26 1861.69 1877.96 2082.92 2100.82 2219.29 2239.76 2266.35 2358.49 4510.61 4515.22 4529.05 4534.77 4542.66 4550.76 4641.71 4643.29 4657.98 4663.41 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.297 24.519 77.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612285D-51 -51.213046 -117.922397 Total V=0 0.337007D+14 13.527639 31.148541 Vib (Bot) 0.145086D-63 -63.838376 -146.993292 Vib (Bot) 1 0.150177D+01 0.176604 0.406645 Vib (Bot) 2 0.741931D+00 -0.129637 -0.298499 Vib (Bot) 3 0.547453D+00 -0.261653 -0.602479 Vib (Bot) 4 0.468125D+00 -0.329639 -0.759021 Vib (Bot) 5 0.443331D+00 -0.353272 -0.813438 Vib (Bot) 6 0.440028D+00 -0.356520 -0.820917 Vib (Bot) 7 0.396440D+00 -0.401823 -0.925232 Vib (V=0) 0.798565D+01 0.902310 2.077646 Vib (V=0) 1 0.208282D+01 0.318651 0.733722 Vib (V=0) 2 0.139469D+01 0.144476 0.332669 Vib (V=0) 3 0.124142D+01 0.093919 0.216256 Vib (V=0) 4 0.118494D+01 0.073696 0.169691 Vib (V=0) 5 0.116824D+01 0.067531 0.155497 Vib (V=0) 6 0.116605D+01 0.066718 0.153623 Vib (V=0) 7 0.113809D+01 0.056178 0.129355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144388D+06 5.159532 11.880261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022857 -0.000021872 -0.000000269 2 6 -0.000026952 0.000029289 -0.000015127 3 6 0.000017564 -0.000015604 -0.000000131 4 6 -0.000019360 0.000010729 0.000000532 5 6 0.000023749 -0.000016186 -0.000008426 6 6 -0.000007554 0.000008138 0.000015692 7 1 -0.000004752 -0.000002566 0.000002834 8 1 0.000003483 0.000000185 0.000000552 9 1 0.000006498 0.000004043 0.000001033 10 1 0.000005754 -0.000007207 -0.000003821 11 1 -0.000003672 0.000006660 -0.000002202 12 1 -0.000014022 0.000010685 0.000007033 13 1 -0.000012256 0.000005412 -0.000002245 14 1 -0.000016437 0.000010849 0.000007753 15 1 0.000015221 -0.000014192 0.000002553 16 1 0.000009880 -0.000008363 -0.000005762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029289 RMS 0.000012100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029960 RMS 0.000006627 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 --- -0.03656 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02473 0.02989 0.03104 Eigenvalues --- 0.03792 0.03890 0.04163 0.04843 0.05282 Eigenvalues --- 0.05329 0.05483 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06972 0.07567 0.10574 0.10824 Eigenvalues --- 0.12096 0.13134 0.17792 0.34707 0.34950 Eigenvalues --- 0.35541 0.35677 0.35875 0.36079 0.36100 Eigenvalues --- 0.36143 0.36166 0.36387 0.37919 0.43332 Eigenvalues --- 0.43572 0.51520 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D41 D6 1 0.57615 -0.57593 0.11797 0.11794 -0.11794 D21 D33 D38 D5 D18 1 -0.11788 0.11571 0.11566 -0.11566 -0.11563 Angle between quadratic step and forces= 61.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023709 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 0.00001 0.00000 0.00002 0.00002 2.63281 R2 4.16988 0.00000 0.00000 0.00034 0.00034 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63289 -0.00001 0.00000 -0.00007 -0.00007 2.63281 R6 2.06193 0.00000 0.00000 -0.00001 -0.00001 2.06192 R7 4.16985 -0.00003 0.00000 0.00037 0.00037 4.17022 R8 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R9 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.63291 -0.00001 0.00000 -0.00009 -0.00009 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06194 0.00000 0.00000 -0.00001 -0.00001 2.06192 R15 2.05385 0.00000 0.00000 -0.00002 -0.00002 2.05384 R16 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 A1 1.80641 0.00000 0.00000 -0.00010 -0.00010 1.80632 A2 2.08946 0.00000 0.00000 0.00013 0.00013 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77951 0.00000 0.00000 -0.00008 -0.00008 1.77943 A5 1.57989 -0.00001 0.00000 -0.00026 -0.00026 1.57964 A6 1.99705 0.00000 0.00000 0.00008 0.00008 1.99712 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04454 0.00000 0.00000 0.00006 0.00006 2.04459 A9 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A10 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A11 2.08951 0.00000 0.00000 0.00008 0.00008 2.08959 A12 2.07574 0.00001 0.00000 0.00015 0.00015 2.07589 A13 1.77961 -0.00001 0.00000 -0.00019 -0.00019 1.77942 A14 1.58003 -0.00001 0.00000 -0.00040 -0.00040 1.57963 A15 1.99702 0.00000 0.00000 0.00011 0.00011 1.99713 A16 1.80648 0.00000 0.00000 -0.00016 -0.00016 1.80632 A17 1.57985 -0.00001 0.00000 -0.00021 -0.00021 1.57964 A18 1.77973 -0.00001 0.00000 -0.00030 -0.00030 1.77943 A19 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A20 2.08947 0.00000 0.00000 0.00012 0.00012 2.08959 A21 1.99695 0.00001 0.00000 0.00018 0.00018 1.99712 A22 2.13393 0.00001 0.00000 0.00009 0.00009 2.13401 A23 2.04464 -0.00001 0.00000 -0.00004 -0.00004 2.04459 A24 2.04456 0.00000 0.00000 0.00003 0.00003 2.04459 A25 1.80646 -0.00001 0.00000 -0.00014 -0.00014 1.80632 A26 1.57974 0.00000 0.00000 -0.00010 -0.00010 1.57963 A27 1.77930 0.00001 0.00000 0.00012 0.00012 1.77942 A28 2.07578 0.00000 0.00000 0.00011 0.00011 2.07589 A29 2.08966 0.00000 0.00000 -0.00007 -0.00007 2.08959 A30 1.99709 0.00000 0.00000 0.00003 0.00003 1.99713 D1 1.12004 0.00000 0.00000 0.00033 0.00033 1.12037 D2 -1.64531 -0.00001 0.00000 -0.00005 -0.00005 -1.64536 D3 3.08321 0.00000 0.00000 0.00023 0.00023 3.08344 D4 0.31786 -0.00001 0.00000 -0.00015 -0.00015 0.31771 D5 -0.59469 0.00001 0.00000 0.00069 0.00069 -0.59400 D6 2.92315 0.00001 0.00000 0.00031 0.00031 2.92346 D7 0.00033 0.00000 0.00000 -0.00031 -0.00031 0.00002 D8 -2.09373 0.00000 0.00000 -0.00037 -0.00037 -2.09410 D9 2.18018 0.00000 0.00000 -0.00039 -0.00039 2.17978 D10 -2.17936 0.00000 0.00000 -0.00038 -0.00038 -2.17974 D11 2.00977 0.00000 0.00000 -0.00044 -0.00044 2.00932 D12 0.00049 0.00000 0.00000 -0.00047 -0.00047 0.00002 D13 2.09454 0.00000 0.00000 -0.00039 -0.00039 2.09415 D14 0.00047 0.00000 0.00000 -0.00045 -0.00045 0.00002 D15 -2.00880 0.00000 0.00000 -0.00048 -0.00048 -2.00928 D16 -1.12034 0.00000 0.00000 -0.00005 -0.00005 -1.12039 D17 -3.08366 0.00001 0.00000 0.00021 0.00021 -3.08345 D18 0.59449 -0.00001 0.00000 -0.00052 -0.00052 0.59397 D19 1.64501 0.00000 0.00000 0.00033 0.00033 1.64534 D20 -0.31831 0.00001 0.00000 0.00059 0.00059 -0.31772 D21 -2.92334 -0.00001 0.00000 -0.00014 -0.00014 -2.92348 D22 0.00030 0.00000 0.00000 -0.00028 -0.00028 0.00002 D23 2.09446 0.00000 0.00000 -0.00031 -0.00031 2.09415 D24 -2.17952 0.00000 0.00000 -0.00021 -0.00021 -2.17974 D25 2.18009 0.00000 0.00000 -0.00030 -0.00030 2.17978 D26 -2.00894 0.00000 0.00000 -0.00034 -0.00034 -2.00927 D27 0.00026 0.00000 0.00000 -0.00024 -0.00024 0.00002 D28 -2.09379 0.00000 0.00000 -0.00031 -0.00031 -2.09410 D29 0.00037 0.00000 0.00000 -0.00034 -0.00034 0.00003 D30 2.00956 0.00000 0.00000 -0.00024 -0.00024 2.00932 D31 1.11996 0.00001 0.00000 0.00040 0.00040 1.12037 D32 -1.64554 0.00000 0.00000 0.00018 0.00018 -1.64536 D33 -0.59473 0.00002 0.00000 0.00073 0.00073 -0.59400 D34 2.92295 0.00001 0.00000 0.00051 0.00051 2.92346 D35 3.08347 0.00000 0.00000 -0.00003 -0.00003 3.08344 D36 0.31797 -0.00001 0.00000 -0.00026 -0.00026 0.31771 D37 -1.12027 0.00000 0.00000 -0.00012 -0.00012 -1.12039 D38 0.59427 -0.00001 0.00000 -0.00029 -0.00029 0.59397 D39 -3.08332 0.00000 0.00000 -0.00014 -0.00014 -3.08345 D40 1.64525 0.00000 0.00000 0.00009 0.00009 1.64534 D41 -2.92340 0.00000 0.00000 -0.00009 -0.00009 -2.92348 D42 -0.31780 0.00000 0.00000 0.00007 0.00007 -0.31772 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.648684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4998 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7171 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9582 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5212 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4225 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2691 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1432 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1438 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4988 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7201 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9312 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9642 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5292 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4207 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5035 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5186 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9712 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9369 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7177 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4165 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.265 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1491 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1449 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5027 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5123 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9461 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9335 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7288 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1735 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2695 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6549 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.212 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0731 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4839 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.019 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.962 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9149 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8679 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1511 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.028 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0082 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0272 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.0959 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1908 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6806 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.062 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.252 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2378 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4952 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0173 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0039 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8775 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9098 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1037 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.015 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9656 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.021 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1396 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1693 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2825 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0756 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4726 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.67 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2182 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1867 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0491 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.661 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2659 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4983 -DE/DX = 0.0 ! ! 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A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 6 minutes 26.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:18:34 2013.