Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5984. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -6.0657 -2.29927 0.80674 H -5.87511 -2.70331 1.77902 H -7.06811 -2.07345 0.50831 C -5.03748 -2.07356 -0.04671 H -5.22807 -1.66952 -1.019 C -3.59475 -2.39857 0.3828 H -3.36132 -3.40761 0.11399 H -3.50311 -2.28144 1.44242 C -2.61987 -1.43991 -0.32584 H -2.85329 -0.43088 -0.05703 H -2.71151 -1.55704 -1.38546 C -1.17713 -1.76493 0.10367 H -0.75112 -1.28061 0.95739 C -0.4471 -2.66437 -0.59962 H -0.87311 -3.1487 -1.45334 H 0.55532 -2.8902 -0.30119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.065696 -2.299270 0.806743 2 1 0 -5.875108 -2.703307 1.779024 3 1 0 -7.068115 -2.073446 0.508311 4 6 0 -5.037480 -2.073555 -0.046715 5 1 0 -5.228068 -1.669517 -1.018996 6 6 0 -3.594747 -2.398574 0.382803 7 1 0 -3.361322 -3.407609 0.113992 8 1 0 -3.503107 -2.281444 1.442418 9 6 0 -2.619867 -1.439915 -0.325843 10 1 0 -2.853292 -0.430879 -0.057032 11 1 0 -2.711507 -1.557044 -1.385458 12 6 0 -1.177134 -1.764933 0.103675 13 1 0 -0.751118 -1.280606 0.957395 14 6 0 -0.447097 -2.664370 -0.599621 15 1 0 -0.873112 -3.148695 -1.453343 16 1 0 0.555320 -2.890197 -0.301188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959266 2.148263 2.790944 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 3.815302 4.203142 4.558768 2.732978 2.845902 11 H 4.075197 4.619116 4.778395 2.732978 2.545589 12 C 4.967682 5.075263 5.912915 3.875582 4.204707 13 H 5.413420 5.380931 6.382375 4.473243 4.909221 14 C 5.803432 5.926447 6.739034 4.661157 4.901356 15 H 5.726469 5.972146 6.586525 4.525096 4.619770 16 H 6.739033 6.761111 7.709678 5.657833 5.954233 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 3.471114 2.968226 2.272510 2.483995 14 C 3.308098 3.091012 3.695370 2.509019 3.327561 15 H 3.367702 2.952078 4.006798 2.691159 3.641061 16 H 4.234690 3.972427 4.458876 3.490808 4.210285 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992610 -0.298808 0.051376 2 1 0 -2.973384 -1.249933 0.541164 3 1 0 -3.928254 0.175424 -0.159751 4 6 0 -1.831928 0.305196 -0.301561 5 1 0 -1.851154 1.256321 -0.791348 6 6 0 -0.485301 -0.377345 0.002302 7 1 0 -0.205435 -0.997552 -0.823481 8 1 0 -0.580352 -0.977531 0.883007 9 6 0 0.595332 0.696569 0.227119 10 1 0 0.315466 1.316776 1.052903 11 1 0 0.690383 1.296756 -0.653586 12 6 0 1.941959 0.014028 0.530982 13 1 0 2.210951 -0.212471 1.541547 14 6 0 2.786302 -0.299737 -0.481541 15 1 0 2.517311 -0.073236 -1.492106 16 1 0 3.721944 -0.773972 -0.270416 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926528 1.3899082 1.3739649 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 212.4955650080 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= 3.52D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. 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) = -234.599911994 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0097 ********************************************************************** 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 -- -10.18648 -10.18544 -10.18058 -10.18016 -10.17274 Alpha occ. eigenvalues -- -10.17162 -0.80604 -0.76154 -0.70595 -0.62624 Alpha occ. eigenvalues -- -0.56132 -0.55086 -0.47773 -0.45376 -0.44136 Alpha occ. eigenvalues -- -0.40564 -0.39643 -0.37195 -0.35642 -0.35098 Alpha occ. eigenvalues -- -0.32206 -0.24942 -0.24352 Alpha virt. eigenvalues -- 0.01404 0.02396 0.11195 0.12703 0.13203 Alpha virt. eigenvalues -- 0.14121 0.15290 0.17385 0.18637 0.19432 Alpha virt. eigenvalues -- 0.20500 0.21451 0.25726 0.28040 0.30561 Alpha virt. eigenvalues -- 0.35113 0.35212 0.49265 0.51639 0.53835 Alpha virt. eigenvalues -- 0.54304 0.55258 0.58452 0.60363 0.61811 Alpha virt. eigenvalues -- 0.63432 0.66415 0.67808 0.68147 0.69824 Alpha virt. eigenvalues -- 0.74776 0.75503 0.84431 0.85508 0.86776 Alpha virt. eigenvalues -- 0.87898 0.89718 0.91169 0.92544 0.94205 Alpha virt. eigenvalues -- 0.95756 0.96152 0.97555 1.00808 1.09198 Alpha virt. eigenvalues -- 1.13619 1.17751 1.23625 1.27467 1.34185 Alpha virt. eigenvalues -- 1.43323 1.46943 1.51541 1.57997 1.65479 Alpha virt. eigenvalues -- 1.66782 1.69604 1.77607 1.84136 1.90165 Alpha virt. eigenvalues -- 1.93575 1.96949 1.97663 2.05119 2.06543 Alpha virt. eigenvalues -- 2.10169 2.14594 2.18813 2.24221 2.25529 Alpha virt. eigenvalues -- 2.32050 2.34420 2.41935 2.44534 2.53222 Alpha virt. eigenvalues -- 2.59507 2.62358 2.74460 2.77779 2.80936 Alpha virt. eigenvalues -- 2.89051 4.10574 4.13479 4.19654 4.29878 Alpha virt. eigenvalues -- 4.39204 4.52440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022936 0.372313 0.366051 0.667697 -0.047644 -0.033943 2 H 0.372313 0.570347 -0.042107 -0.036191 0.006074 -0.013024 3 H 0.366051 -0.042107 0.568660 -0.026499 -0.007353 0.004944 4 C 0.667697 -0.036191 -0.026499 4.827864 0.371200 0.369396 5 H -0.047644 0.006074 -0.007353 0.371200 0.597129 -0.055775 6 C -0.033943 -0.013024 0.004944 0.369396 -0.055775 5.036562 7 H -0.003840 0.000695 -0.000192 -0.033534 0.001804 0.371347 8 H -0.007246 0.005314 0.000097 -0.034604 0.004456 0.375336 9 C 0.001807 0.000257 -0.000168 -0.038830 -0.002408 0.364968 10 H 0.000443 0.000021 -0.000021 -0.000140 0.000444 -0.040835 11 H 0.000205 0.000008 0.000006 -0.003947 0.003806 -0.038295 12 C -0.000154 -0.000003 0.000002 0.004844 0.000131 -0.048046 13 H 0.000004 0.000000 0.000000 -0.000097 0.000002 0.000661 14 C -0.000004 0.000000 0.000000 0.000203 -0.000002 -0.006837 15 H 0.000001 0.000000 0.000000 -0.000072 0.000001 0.000368 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000028 7 8 9 10 11 12 1 C -0.003840 -0.007246 0.001807 0.000443 0.000205 -0.000154 2 H 0.000695 0.005314 0.000257 0.000021 0.000008 -0.000003 3 H -0.000192 0.000097 -0.000168 -0.000021 0.000006 0.000002 4 C -0.033534 -0.034604 -0.038830 -0.000140 -0.003947 0.004844 5 H 0.001804 0.004456 -0.002408 0.000444 0.003806 0.000131 6 C 0.371347 0.375336 0.364968 -0.040835 -0.038295 -0.048046 7 H 0.573450 -0.033565 -0.040645 0.006221 -0.005249 -0.002013 8 H -0.033565 0.578245 -0.038672 -0.005228 0.005740 -0.000386 9 C -0.040645 -0.038672 5.034176 0.369508 0.377607 0.377830 10 H 0.006221 -0.005228 0.369508 0.588661 -0.037102 -0.029565 11 H -0.005249 0.005740 0.377607 -0.037102 0.582036 -0.034452 12 C -0.002013 -0.000386 0.377830 -0.029565 -0.034452 4.828545 13 H -0.000070 0.001765 -0.047649 -0.003698 0.004468 0.369584 14 C 0.004500 0.000064 -0.036565 0.003972 -0.008603 0.674032 15 H 0.000844 0.000066 -0.012247 0.000205 0.005602 -0.038902 16 H -0.000138 0.000002 0.004914 -0.000223 0.000079 -0.028556 13 14 15 16 1 C 0.000004 -0.000004 0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000097 0.000203 -0.000072 0.000002 5 H 0.000002 -0.000002 0.000001 0.000000 6 C 0.000661 -0.006837 0.000368 -0.000028 7 H -0.000070 0.004500 0.000844 -0.000138 8 H 0.001765 0.000064 0.000066 0.000002 9 C -0.047649 -0.036565 -0.012247 0.004914 10 H -0.003698 0.003972 0.000205 -0.000223 11 H 0.004468 -0.008603 0.005602 0.000079 12 C 0.369584 0.674032 -0.038902 -0.028556 13 H 0.592832 -0.047096 0.006058 -0.007510 14 C -0.047096 5.004690 0.373267 0.368965 15 H 0.006058 0.373267 0.570849 -0.041801 16 H -0.007510 0.368965 -0.041801 0.566160 Mulliken charges: 1 1 C -0.338625 2 H 0.136298 3 H 0.136580 4 C -0.067292 5 H 0.128133 6 C -0.286799 7 H 0.160385 8 H 0.148616 9 C -0.313883 10 H 0.147337 11 H 0.148091 12 C -0.072893 13 H 0.130743 14 C -0.330586 15 H 0.135760 16 H 0.138133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065747 4 C 0.060841 6 C 0.022202 9 C -0.018454 12 C 0.057851 14 C -0.056692 Electronic spatial extent (au): = 897.5881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0567 Y= 0.0752 Z= 0.1092 Tot= 0.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9293 YY= -38.3497 ZZ= -37.2523 XY= -1.0321 XZ= 0.2006 YZ= -1.3628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7522 YY= -0.1726 ZZ= 0.9248 XY= -1.0321 XZ= 0.2006 YZ= -1.3628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1375 YYY= 0.8484 ZZZ= 0.9361 XYY= -3.7256 XXY= -3.8491 XXZ= 0.6692 XZZ= 5.2609 YZZ= 0.2980 YYZ= 0.1619 XYZ= 2.1837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.7559 YYYY= -108.4704 ZZZZ= -93.4018 XXXY= -25.7058 XXXZ= 3.8798 YYYX= 1.4174 YYYZ= -2.5206 ZZZX= 0.2049 ZZZY= -1.5282 XXYY= -192.5751 XXZZ= -191.3467 YYZZ= -32.8871 XXYZ= -9.1601 YYXZ= -0.0792 ZZXY= -0.5226 N-N= 2.124955650080D+02 E-N=-9.671202750148D+02 KE= 2.323549290130D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024946185 0.010385943 -0.030489651 2 1 -0.001916781 -0.003936429 0.011902485 3 1 -0.013059306 0.000516515 0.000811454 4 6 -0.006467392 -0.018604332 0.045648331 5 1 0.000675015 0.004036197 -0.013069183 6 6 -0.023554284 0.029046879 -0.029417632 7 1 0.006384862 -0.017363717 -0.003172983 8 1 0.000691218 -0.002037018 0.017552272 9 6 0.026962197 -0.020935797 0.029106038 10 1 -0.005886652 0.017563349 0.001791363 11 1 -0.001262423 -0.000090123 -0.017434342 12 6 -0.005054619 -0.019256725 -0.039520412 13 1 0.002497396 0.006442267 0.011472011 14 6 -0.015132439 0.027658242 0.025511178 15 1 -0.000993743 -0.006814097 -0.010963130 16 1 0.011170766 -0.006611156 0.000272202 ------------------------------------------------------------------- Cartesian Forces: Max 0.045648331 RMS 0.017298367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019919624 RMS 0.007991172 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.39733359D-02 EMin= 2.36824100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06153043 RMS(Int)= 0.00172733 Iteration 2 RMS(Cart)= 0.00239470 RMS(Int)= 0.00016082 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00016080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01196 0.00000 0.03096 0.03096 2.05297 R2 2.02201 0.01212 0.00000 0.03137 0.03137 2.05338 R3 2.56096 -0.01992 0.00000 -0.03600 -0.03600 2.52495 R4 2.02201 0.01328 0.00000 0.03438 0.03438 2.05639 R5 2.91018 -0.00965 0.00000 -0.03225 -0.03225 2.87793 R6 2.02201 0.01856 0.00000 0.04806 0.04806 2.07007 R7 2.02201 0.01722 0.00000 0.04457 0.04457 2.06658 R8 2.91018 0.00641 0.00000 0.02141 0.02141 2.93159 R9 2.02201 0.01830 0.00000 0.04737 0.04737 2.06937 R10 2.02201 0.01738 0.00000 0.04500 0.04500 2.06701 R11 2.91018 -0.01103 0.00000 -0.03686 -0.03686 2.87332 R12 2.02201 0.01306 0.00000 0.03382 0.03382 2.05583 R13 2.56096 -0.01981 0.00000 -0.03580 -0.03580 2.52516 R14 2.02201 0.01223 0.00000 0.03165 0.03165 2.05366 R15 2.02201 0.01194 0.00000 0.03090 0.03090 2.05291 A1 2.09440 -0.00615 0.00000 -0.03534 -0.03534 2.05905 A2 2.09440 0.00232 0.00000 0.01332 0.01332 2.10771 A3 2.09440 0.00383 0.00000 0.02203 0.02203 2.11642 A4 2.09440 -0.00428 0.00000 -0.01353 -0.01353 2.08087 A5 2.09440 0.01504 0.00000 0.06430 0.06430 2.15869 A6 2.09440 -0.01076 0.00000 -0.05077 -0.05077 2.04362 A7 1.91063 -0.00143 0.00000 0.00402 0.00396 1.91460 A8 1.91063 -0.00415 0.00000 -0.01593 -0.01643 1.89420 A9 1.91063 0.01067 0.00000 0.05403 0.05370 1.96434 A10 1.91063 -0.00022 0.00000 -0.02853 -0.02871 1.88192 A11 1.91063 -0.00400 0.00000 -0.01805 -0.01844 1.89219 A12 1.91063 -0.00087 0.00000 0.00446 0.00428 1.91491 A13 1.91063 -0.00358 0.00000 -0.01687 -0.01720 1.89344 A14 1.91063 -0.00098 0.00000 0.00216 0.00197 1.91260 A15 1.91063 0.00937 0.00000 0.04752 0.04727 1.95790 A16 1.91063 -0.00018 0.00000 -0.02517 -0.02533 1.88530 A17 1.91063 -0.00121 0.00000 0.00418 0.00418 1.91481 A18 1.91063 -0.00343 0.00000 -0.01182 -0.01217 1.89847 A19 2.09440 -0.00939 0.00000 -0.04419 -0.04432 2.05008 A20 2.09440 0.01329 0.00000 0.05681 0.05668 2.15108 A21 2.09440 -0.00390 0.00000 -0.01262 -0.01275 2.08164 A22 2.09440 0.00220 0.00000 0.01266 0.01266 2.10706 A23 2.09440 0.00391 0.00000 0.02249 0.02249 2.11688 A24 2.09440 -0.00612 0.00000 -0.03515 -0.03516 2.05924 D1 -3.14159 0.00040 0.00000 0.00899 0.00897 -3.13262 D2 0.00000 0.00050 0.00000 0.01291 0.01293 0.01293 D3 0.00000 0.00041 0.00000 0.00942 0.00940 0.00940 D4 -3.14159 0.00052 0.00000 0.01334 0.01336 -3.12823 D5 1.57080 -0.00075 0.00000 0.02743 0.02729 1.59809 D6 -0.52360 0.00293 0.00000 0.06967 0.06958 -0.45401 D7 -2.61799 0.00001 0.00000 0.04087 0.04114 -2.57685 D8 -1.57080 -0.00065 0.00000 0.03135 0.03117 -1.53962 D9 2.61799 0.00304 0.00000 0.07358 0.07347 2.69146 D10 0.52360 0.00012 0.00000 0.04479 0.04503 0.56863 D11 1.04720 -0.00227 0.00000 -0.03113 -0.03082 1.01637 D12 -1.04720 0.00074 0.00000 0.00871 0.00898 -1.03822 D13 3.14159 -0.00020 0.00000 -0.00724 -0.00719 3.13441 D14 3.14159 0.00006 0.00000 -0.00417 -0.00417 3.13742 D15 1.04720 0.00308 0.00000 0.03566 0.03563 1.08283 D16 -1.04720 0.00213 0.00000 0.01972 0.01947 -1.02773 D17 -1.04720 -0.00318 0.00000 -0.04743 -0.04745 -1.09465 D18 -3.14159 -0.00017 0.00000 -0.00760 -0.00765 3.13394 D19 1.04720 -0.00112 0.00000 -0.02354 -0.02381 1.02339 D20 -1.57080 0.00169 0.00000 0.06134 0.06105 -1.50974 D21 1.57080 0.00089 0.00000 0.03098 0.03091 1.60170 D22 0.52360 0.00230 0.00000 0.07234 0.07237 0.59597 D23 -2.61799 0.00151 0.00000 0.04198 0.04223 -2.57576 D24 2.61799 -0.00076 0.00000 0.03683 0.03676 2.65475 D25 -0.52360 -0.00155 0.00000 0.00647 0.00661 -0.51699 D26 0.00000 0.00135 0.00000 0.03849 0.03865 0.03865 D27 -3.14159 0.00146 0.00000 0.04132 0.04147 -3.10012 D28 -3.14159 0.00055 0.00000 0.00814 0.00798 -3.13361 D29 0.00000 0.00067 0.00000 0.01096 0.01081 0.01081 Item Value Threshold Converged? Maximum Force 0.019920 0.000450 NO RMS Force 0.007991 0.000300 NO Maximum Displacement 0.229445 0.001800 NO RMS Displacement 0.060548 0.001200 NO Predicted change in Energy=-7.563654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.099031 -2.261381 0.822147 2 1 0 -5.949846 -2.626981 1.834231 3 1 0 -7.113874 -2.035716 0.506126 4 6 0 -5.062482 -2.096605 -0.004717 5 1 0 -5.239669 -1.720876 -1.010498 6 6 0 -3.621378 -2.411088 0.374302 7 1 0 -3.383795 -3.444011 0.097543 8 1 0 -3.520493 -2.323665 1.459711 9 6 0 -2.603969 -1.470440 -0.323332 10 1 0 -2.843065 -0.437116 -0.050854 11 1 0 -2.701369 -1.565372 -1.408658 12 6 0 -1.168972 -1.785210 0.068599 13 1 0 -0.780318 -1.315098 0.969410 14 6 0 -0.390148 -2.627207 -0.617003 15 1 0 -0.751695 -3.104234 -1.524061 16 1 0 0.618655 -2.858360 -0.286780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086385 0.000000 3 H 1.086600 1.862369 0.000000 4 C 1.336148 2.109607 2.114918 0.000000 5 H 2.095051 3.068853 2.431444 1.088192 0.000000 6 C 2.522250 2.756767 3.515083 1.522936 2.238957 7 H 3.048963 3.204409 4.007958 2.154983 2.764275 8 H 2.656920 2.476695 3.728890 2.138653 3.069341 9 C 3.762070 4.145788 4.620257 2.556928 2.735293 10 H 3.832935 4.242775 4.594078 2.771613 2.883169 11 H 4.123715 4.711257 4.832993 2.797876 2.574039 12 C 5.009996 5.165539 5.966242 3.906630 4.211788 13 H 5.404244 5.403052 6.391233 4.460561 4.895968 14 C 5.898842 6.076084 6.842498 4.742061 4.949155 15 H 5.899924 6.206986 6.763189 4.680450 4.724335 16 H 6.834721 6.906332 7.816486 5.738915 6.011456 6 7 8 9 10 6 C 0.000000 7 H 1.095432 0.000000 8 H 1.093588 1.769001 0.000000 9 C 1.551332 2.163388 2.178819 0.000000 10 H 2.164045 3.058730 2.509937 1.095066 0.000000 11 H 2.177291 2.502725 3.077907 1.093814 1.771064 12 C 2.549406 2.767292 2.784741 1.520496 2.152722 13 H 3.102736 3.474266 2.960771 2.240763 2.463071 14 C 3.386775 3.184285 3.768812 2.515027 3.336739 15 H 3.509888 3.110145 4.144687 2.746262 3.695631 16 H 4.314506 4.063287 4.524232 3.508984 4.231027 11 12 13 14 15 11 H 0.000000 12 C 2.139826 0.000000 13 H 3.067292 1.087897 0.000000 14 C 2.663824 1.336255 2.095369 0.000000 15 H 2.486493 2.109623 3.069076 1.086750 0.000000 16 H 3.735370 2.115078 2.432447 1.086353 1.862573 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 -3.029377 -0.271177 0.005207 2 1 0 -3.065344 -1.306892 0.331140 3 1 0 -3.970720 0.257436 -0.117848 4 6 0 -1.860325 0.329171 -0.236018 5 1 0 -1.853087 1.370049 -0.553325 6 6 0 -0.510915 -0.363179 -0.097888 7 1 0 -0.221978 -0.803828 -1.058261 8 1 0 -0.609887 -1.175909 0.627102 9 6 0 0.612084 0.607153 0.353731 10 1 0 0.322437 1.051616 1.311712 11 1 0 0.714502 1.414785 -0.376797 12 6 0 1.953138 -0.094627 0.498598 13 1 0 2.168928 -0.572439 1.451829 14 6 0 2.847831 -0.176417 -0.490549 15 1 0 2.659865 0.298257 -1.449912 16 1 0 3.780674 -0.718621 -0.364130 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5115909 1.3501649 1.3384718 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 211.3772011730 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= 3.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994372 -0.105926 0.001882 0.001032 Ang= -12.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.608250013 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0104 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 0.003596048 0.002616401 -0.005316639 2 1 -0.002157898 -0.000043200 0.001551249 3 1 -0.000683601 -0.000827191 0.001664739 4 6 0.003461092 -0.003015199 0.007782530 5 1 0.000558722 -0.000620941 -0.002397858 6 6 -0.006902949 0.008515021 -0.007571997 7 1 0.001357538 -0.001929070 0.000240166 8 1 0.001686959 -0.002628540 0.002141360 9 6 0.006659405 -0.004144847 0.008381359 10 1 -0.000638085 0.002002191 -0.001758608 11 1 -0.002069185 0.000277908 -0.001935008 12 6 -0.004824243 -0.002326081 -0.006422482 13 1 -0.000801345 0.000154685 0.002162061 14 6 -0.001440575 0.004530910 0.004475960 15 1 0.001724188 -0.001451301 -0.001229077 16 1 0.000473928 -0.001110745 -0.001767756 ------------------------------------------------------------------- Cartesian Forces: Max 0.008515021 RMS 0.003596995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005725382 RMS 0.001722253 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.34D-03 DEPred=-7.56D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.6051D-01 Trust test= 1.10D+00 RLast= 2.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01238 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02703 0.03972 Eigenvalues --- 0.04019 0.05193 0.05327 0.09114 0.09192 Eigenvalues --- 0.12718 0.12837 0.14920 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20382 0.21985 Eigenvalues --- 0.22000 0.22477 0.27384 0.28519 0.28843 Eigenvalues --- 0.36949 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38623 Eigenvalues --- 0.53892 0.54125 RFO step: Lambda=-2.61098536D-03 EMin= 2.33081541D-03 Quartic linear search produced a step of 0.26128. Iteration 1 RMS(Cart)= 0.15271576 RMS(Int)= 0.01018167 Iteration 2 RMS(Cart)= 0.01396789 RMS(Int)= 0.00010529 Iteration 3 RMS(Cart)= 0.00008932 RMS(Int)= 0.00007106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05297 0.00116 0.00809 -0.00187 0.00622 2.05919 R2 2.05338 -0.00002 0.00820 -0.00585 0.00235 2.05572 R3 2.52495 -0.00210 -0.00941 0.00180 -0.00761 2.51735 R4 2.05639 0.00191 0.00898 -0.00004 0.00895 2.06533 R5 2.87793 -0.00573 -0.00843 -0.01863 -0.02706 2.85088 R6 2.07007 0.00205 0.01256 -0.00209 0.01046 2.08053 R7 2.06658 0.00207 0.01165 -0.00139 0.01025 2.07684 R8 2.93159 -0.00271 0.00560 -0.01564 -0.01005 2.92155 R9 2.06937 0.00159 0.01238 -0.00349 0.00889 2.07826 R10 2.06701 0.00208 0.01176 -0.00144 0.01032 2.07733 R11 2.87332 -0.00527 -0.00963 -0.01581 -0.02544 2.84788 R12 2.05583 0.00157 0.00884 -0.00106 0.00778 2.06361 R13 2.52516 -0.00156 -0.00935 0.00300 -0.00635 2.51881 R14 2.05366 0.00109 0.00827 -0.00225 0.00602 2.05968 R15 2.05291 0.00014 0.00807 -0.00525 0.00283 2.05574 A1 2.05905 -0.00297 -0.00923 -0.01586 -0.02510 2.03395 A2 2.10771 0.00192 0.00348 0.01207 0.01554 2.12325 A3 2.11642 0.00105 0.00575 0.00380 0.00955 2.12597 A4 2.08087 -0.00092 -0.00353 -0.00045 -0.00401 2.07686 A5 2.15869 0.00399 0.01680 0.01014 0.02692 2.18561 A6 2.04362 -0.00307 -0.01327 -0.00973 -0.02302 2.02060 A7 1.91460 0.00026 0.00104 0.00319 0.00424 1.91884 A8 1.89420 0.00109 -0.00429 0.02101 0.01652 1.91073 A9 1.96434 0.00003 0.01403 -0.00464 0.00922 1.97356 A10 1.88192 -0.00114 -0.00750 -0.01865 -0.02624 1.85568 A11 1.89219 0.00001 -0.00482 0.00008 -0.00490 1.88730 A12 1.91491 -0.00032 0.00112 -0.00185 -0.00098 1.91393 A13 1.89344 0.00017 -0.00449 0.00292 -0.00173 1.89171 A14 1.91260 -0.00082 0.00051 -0.00789 -0.00756 1.90504 A15 1.95790 0.00027 0.01235 -0.00306 0.00918 1.96708 A16 1.88530 -0.00085 -0.00662 -0.01437 -0.02110 1.86420 A17 1.91481 0.00005 0.00109 0.00294 0.00403 1.91884 A18 1.89847 0.00113 -0.00318 0.01879 0.01553 1.91399 A19 2.05008 -0.00317 -0.01158 -0.01149 -0.02310 2.02698 A20 2.15108 0.00413 0.01481 0.01236 0.02714 2.17822 A21 2.08164 -0.00096 -0.00333 -0.00064 -0.00401 2.07763 A22 2.10706 0.00172 0.00331 0.01073 0.01401 2.12107 A23 2.11688 0.00131 0.00588 0.00573 0.01157 2.12846 A24 2.05924 -0.00304 -0.00919 -0.01643 -0.02565 2.03359 D1 -3.13262 0.00012 0.00234 0.00009 0.00240 -3.13023 D2 0.01293 0.00028 0.00338 0.01166 0.01508 0.02801 D3 0.00940 0.00020 0.00246 0.00311 0.00552 0.01492 D4 -3.12823 0.00035 0.00349 0.01467 0.01820 -3.11003 D5 1.59809 0.00048 0.00713 0.17427 0.18136 1.77944 D6 -0.45401 0.00108 0.01818 0.18274 0.20100 -0.25301 D7 -2.57685 0.00070 0.01075 0.17351 0.18430 -2.39255 D8 -1.53962 0.00063 0.00815 0.18559 0.19364 -1.34599 D9 2.69146 0.00123 0.01920 0.19406 0.21328 2.90475 D10 0.56863 0.00085 0.01176 0.18482 0.19657 0.76520 D11 1.01637 -0.00036 -0.00805 -0.01160 -0.01953 0.99684 D12 -1.03822 0.00104 0.00235 0.00845 0.01083 -1.02739 D13 3.13441 -0.00001 -0.00188 -0.00787 -0.00971 3.12469 D14 3.13742 0.00000 -0.00109 -0.01052 -0.01161 3.12581 D15 1.08283 0.00139 0.00931 0.00953 0.01875 1.10157 D16 -1.02773 0.00034 0.00509 -0.00680 -0.00179 -1.02952 D17 -1.09465 -0.00155 -0.01240 -0.03393 -0.04627 -1.14092 D18 3.13394 -0.00015 -0.00200 -0.01388 -0.01591 3.11803 D19 1.02339 -0.00120 -0.00622 -0.03020 -0.03645 0.98693 D20 -1.50974 0.00058 0.01595 0.16286 0.17878 -1.33097 D21 1.60170 0.00060 0.00808 0.17175 0.17984 1.78154 D22 0.59597 0.00100 0.01891 0.16656 0.18551 0.78148 D23 -2.57576 0.00102 0.01103 0.17545 0.18657 -2.38920 D24 2.65475 0.00066 0.00960 0.16189 0.17142 2.82618 D25 -0.51699 0.00068 0.00173 0.17079 0.17248 -0.34450 D26 0.03865 0.00015 0.01010 -0.00382 0.00631 0.04496 D27 -3.10012 -0.00023 0.01084 -0.02070 -0.00983 -3.10995 D28 -3.13361 0.00014 0.00209 0.00505 0.00711 -3.12650 D29 0.01081 -0.00025 0.00282 -0.01182 -0.00903 0.00178 Item Value Threshold Converged? Maximum Force 0.005725 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.593817 0.001800 NO RMS Displacement 0.153678 0.001200 NO Predicted change in Energy=-2.022009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.099386 -2.130868 0.844802 2 1 0 -5.967353 -2.312747 1.911046 3 1 0 -7.113262 -1.924479 0.508855 4 6 0 -5.071981 -2.163883 -0.002488 5 1 0 -5.252272 -1.964363 -1.061815 6 6 0 -3.645063 -2.479537 0.371943 7 1 0 -3.403253 -3.515872 0.089684 8 1 0 -3.531406 -2.422193 1.463559 9 6 0 -2.619052 -1.543830 -0.307702 10 1 0 -2.866662 -0.505869 -0.041591 11 1 0 -2.723667 -1.625879 -1.398907 12 6 0 -1.198407 -1.851515 0.090097 13 1 0 -0.892867 -1.513778 1.082604 14 6 0 -0.325642 -2.521088 -0.662606 15 1 0 -0.582925 -2.864843 -1.664405 16 1 0 0.681749 -2.742616 -0.316911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089674 0.000000 3 H 1.087842 1.852026 0.000000 4 C 1.332123 2.117891 2.117927 0.000000 5 H 2.092968 3.077437 2.435545 1.092926 0.000000 6 C 2.523662 2.791002 3.515002 1.508619 2.214540 7 H 3.123712 3.367414 4.058621 2.149657 2.674322 8 H 2.657490 2.479125 3.740170 2.142286 3.090065 9 C 3.712897 4.089645 4.583621 2.548427 2.771170 10 H 3.725161 4.085570 4.510994 2.759343 2.976441 11 H 4.084695 4.684985 4.795547 2.784603 2.573334 12 C 4.966610 5.125567 5.930109 3.887251 4.215858 13 H 5.248352 5.203371 6.260286 4.366355 4.879137 14 C 5.980023 6.204514 6.913758 4.805319 4.974032 15 H 6.104604 6.486966 6.946413 4.837865 4.793411 16 H 6.907070 7.025606 7.881208 5.791304 6.031017 6 7 8 9 10 6 C 0.000000 7 H 1.100969 0.000000 8 H 1.099015 1.760708 0.000000 9 C 1.546015 2.159129 2.177448 0.000000 10 H 2.161547 3.060275 2.525799 1.099768 0.000000 11 H 2.171086 2.499963 3.079005 1.099274 1.765553 12 C 2.541647 2.762504 2.766759 1.507032 2.147365 13 H 3.002051 3.360999 2.816422 2.216658 2.485067 14 C 3.477150 3.320727 3.848024 2.518079 3.302052 15 H 3.697548 3.384512 4.321301 2.780564 3.662477 16 H 4.389195 4.177378 4.585131 3.511761 4.203577 11 12 13 14 15 11 H 0.000000 12 C 2.143469 0.000000 13 H 3.085821 1.092013 0.000000 14 C 2.663468 1.332895 2.093365 0.000000 15 H 2.487629 2.117529 3.076931 1.089938 0.000000 16 H 3.743618 2.120072 2.438873 1.087849 1.852048 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 -3.034336 -0.218959 -0.029780 2 1 0 -3.105177 -1.301857 -0.128287 3 1 0 -3.968283 0.317205 0.124072 4 6 0 -1.864312 0.414193 -0.098441 5 1 0 -1.842371 1.500796 0.016884 6 6 0 -0.530887 -0.246058 -0.347394 7 1 0 -0.227469 -0.096227 -1.395068 8 1 0 -0.627450 -1.331656 -0.206026 9 6 0 0.594326 0.298856 0.562072 10 1 0 0.288264 0.166053 1.610012 11 1 0 0.699984 1.380417 0.396347 12 6 0 1.917056 -0.382467 0.322635 13 1 0 2.024348 -1.385337 0.741243 14 6 0 2.924905 0.137561 -0.377665 15 1 0 2.866825 1.139958 -0.801682 16 1 0 3.850814 -0.408106 -0.546057 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6583813 1.3349161 1.3241823 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 211.4521733848 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= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959323 -0.282281 0.003786 0.001639 Ang= -32.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.610551486 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.001298627 0.001005258 0.001427997 2 1 -0.000317729 -0.000042271 -0.000782128 3 1 0.000655175 0.000193134 0.000385037 4 6 0.002267791 -0.000996818 -0.001481333 5 1 -0.000049534 -0.001080820 0.000430798 6 6 -0.000715092 0.000711670 0.001658453 7 1 -0.000262233 0.000737864 -0.000493034 8 1 -0.000098655 -0.000922954 -0.000498727 9 6 0.000164101 0.001139871 -0.000597287 10 1 0.000495913 -0.000313490 -0.000691281 11 1 -0.000050064 -0.000200466 0.000757559 12 6 -0.001271974 0.000540224 0.000612554 13 1 -0.000602199 -0.001085852 0.000049891 14 6 0.001421056 0.000243840 -0.001325299 15 1 0.000281627 -0.000105511 0.000871799 16 1 -0.000619555 0.000176321 -0.000324997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267791 RMS 0.000837215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426053 RMS 0.000503242 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.30D-03 DEPred=-2.02D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 8.4853D-01 1.9806D+00 Trust test= 1.14D+00 RLast= 6.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00237 0.01253 0.01263 Eigenvalues --- 0.02681 0.02682 0.02700 0.02728 0.03832 Eigenvalues --- 0.03912 0.05307 0.05328 0.09233 0.09366 Eigenvalues --- 0.12821 0.12930 0.15169 0.15998 0.15999 Eigenvalues --- 0.16000 0.16005 0.16024 0.20328 0.21947 Eigenvalues --- 0.22006 0.22457 0.27212 0.28532 0.29201 Eigenvalues --- 0.37105 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37284 0.39252 Eigenvalues --- 0.53951 0.54774 RFO step: Lambda=-8.79740205D-04 EMin= 1.64054928D-03 Quartic linear search produced a step of 0.60180. Iteration 1 RMS(Cart)= 0.16061940 RMS(Int)= 0.01851413 Iteration 2 RMS(Cart)= 0.03250578 RMS(Int)= 0.00045267 Iteration 3 RMS(Cart)= 0.00070937 RMS(Int)= 0.00003594 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00080 0.00374 -0.00442 -0.00068 2.05850 R2 2.05572 -0.00069 0.00141 -0.00233 -0.00091 2.05481 R3 2.51735 0.00143 -0.00458 0.00556 0.00098 2.51833 R4 2.06533 -0.00061 0.00538 -0.00469 0.00069 2.06602 R5 2.85088 -0.00138 -0.01628 0.00310 -0.01318 2.83770 R6 2.08053 -0.00063 0.00630 -0.00480 0.00150 2.08203 R7 2.07684 -0.00055 0.00617 -0.00458 0.00159 2.07842 R8 2.92155 0.00040 -0.00605 0.00742 0.00138 2.92292 R9 2.07826 -0.00057 0.00535 -0.00395 0.00140 2.07966 R10 2.07733 -0.00073 0.00621 -0.00530 0.00091 2.07824 R11 2.84788 -0.00073 -0.01531 0.00553 -0.00978 2.83810 R12 2.06361 -0.00046 0.00468 -0.00363 0.00105 2.06466 R13 2.51881 0.00099 -0.00382 0.00384 0.00002 2.51882 R14 2.05968 -0.00083 0.00363 -0.00446 -0.00083 2.05885 R15 2.05574 -0.00071 0.00170 -0.00263 -0.00093 2.05481 A1 2.03395 -0.00022 -0.01511 0.00721 -0.00790 2.02605 A2 2.12325 0.00018 0.00935 -0.00451 0.00484 2.12810 A3 2.12597 0.00004 0.00575 -0.00268 0.00307 2.12904 A4 2.07686 -0.00010 -0.00241 0.00061 -0.00187 2.07499 A5 2.18561 0.00026 0.01620 -0.00684 0.00928 2.19490 A6 2.02060 -0.00015 -0.01385 0.00662 -0.00731 2.01329 A7 1.91884 -0.00016 0.00255 -0.00735 -0.00477 1.91407 A8 1.91073 0.00033 0.00994 -0.00295 0.00694 1.91767 A9 1.97356 -0.00053 0.00555 -0.00511 0.00037 1.97393 A10 1.85568 -0.00013 -0.01579 0.00942 -0.00638 1.84930 A11 1.88730 0.00031 -0.00295 0.00200 -0.00098 1.88632 A12 1.91393 0.00021 -0.00059 0.00496 0.00422 1.91815 A13 1.89171 0.00025 -0.00104 0.00063 -0.00045 1.89126 A14 1.90504 0.00032 -0.00455 0.00833 0.00369 1.90872 A15 1.96708 -0.00055 0.00553 -0.00526 0.00022 1.96731 A16 1.86420 -0.00018 -0.01270 0.00630 -0.00643 1.85777 A17 1.91884 -0.00003 0.00243 -0.00494 -0.00251 1.91633 A18 1.91399 0.00021 0.00934 -0.00429 0.00505 1.91904 A19 2.02698 -0.00047 -0.01390 0.00437 -0.00953 2.01744 A20 2.17822 0.00066 0.01633 -0.00475 0.01158 2.18980 A21 2.07763 -0.00018 -0.00241 0.00021 -0.00220 2.07543 A22 2.12107 0.00024 0.00843 -0.00325 0.00515 2.12621 A23 2.12846 -0.00004 0.00697 -0.00425 0.00268 2.13114 A24 2.03359 -0.00020 -0.01544 0.00770 -0.00777 2.02582 D1 -3.13023 -0.00007 0.00144 0.00180 0.00324 -3.12698 D2 0.02801 -0.00028 0.00907 -0.02761 -0.01853 0.00947 D3 0.01492 -0.00020 0.00332 -0.00613 -0.00281 0.01212 D4 -3.11003 -0.00040 0.01095 -0.03554 -0.02458 -3.13461 D5 1.77944 0.00073 0.10914 0.14285 0.25197 2.03141 D6 -0.25301 0.00080 0.12097 0.13739 0.25842 0.00541 D7 -2.39255 0.00065 0.11091 0.13670 0.24758 -2.14498 D8 -1.34599 0.00053 0.11653 0.11433 0.23083 -1.11515 D9 2.90475 0.00059 0.12835 0.10887 0.23728 -3.14116 D10 0.76520 0.00045 0.11830 0.10818 0.22644 0.99164 D11 0.99684 0.00028 -0.01176 0.01597 0.00424 1.00108 D12 -1.02739 0.00018 0.00651 0.00365 0.01015 -1.01725 D13 3.12469 0.00006 -0.00585 0.00673 0.00089 3.12559 D14 3.12581 -0.00005 -0.00699 0.00474 -0.00224 3.12356 D15 1.10157 -0.00015 0.01128 -0.00758 0.00366 1.10524 D16 -1.02952 -0.00027 -0.00108 -0.00450 -0.00559 -1.03512 D17 -1.14092 0.00007 -0.02785 0.01970 -0.00812 -1.14904 D18 3.11803 -0.00003 -0.00958 0.00737 -0.00221 3.11582 D19 0.98693 -0.00014 -0.02194 0.01045 -0.01147 0.97546 D20 -1.33097 0.00066 0.10759 0.11574 0.22335 -1.10762 D21 1.78154 0.00063 0.10823 0.10903 0.21729 1.99883 D22 0.78148 0.00059 0.11164 0.10949 0.22115 1.00263 D23 -2.38920 0.00057 0.11228 0.10279 0.21509 -2.17411 D24 2.82618 0.00048 0.10316 0.11171 0.21483 3.04100 D25 -0.34450 0.00046 0.10380 0.10501 0.20877 -0.13573 D26 0.04496 -0.00028 0.00380 -0.01349 -0.00969 0.03527 D27 -3.10995 -0.00005 -0.00592 0.00643 0.00052 -3.10943 D28 -3.12650 -0.00030 0.00428 -0.02031 -0.01604 3.14065 D29 0.00178 -0.00008 -0.00543 -0.00039 -0.00583 -0.00405 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.721366 0.001800 NO RMS Displacement 0.185520 0.001200 NO Predicted change in Energy=-1.180397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.075803 -1.975721 0.845964 2 1 0 -5.916838 -1.931017 1.922689 3 1 0 -7.086599 -1.768480 0.502900 4 6 0 -5.088280 -2.264782 -0.000899 5 1 0 -5.300383 -2.282651 -1.073270 6 6 0 -3.668346 -2.572139 0.378915 7 1 0 -3.422395 -3.606160 0.088769 8 1 0 -3.556276 -2.530085 1.472237 9 6 0 -2.642872 -1.628497 -0.292171 10 1 0 -2.895526 -0.592436 -0.020399 11 1 0 -2.744780 -1.697325 -1.385031 12 6 0 -1.227637 -1.929335 0.110549 13 1 0 -0.998958 -1.791332 1.169967 14 6 0 -0.270661 -2.376544 -0.702368 15 1 0 -0.446894 -2.532142 -1.766199 16 1 0 0.730797 -2.604715 -0.345487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089314 0.000000 3 H 1.087360 1.846770 0.000000 4 C 1.332642 2.120873 2.119766 0.000000 5 H 2.092592 3.078869 2.437058 1.093291 0.000000 6 C 2.523826 2.801784 3.513644 1.501645 2.203676 7 H 3.205035 3.520172 4.120068 2.140679 2.574655 8 H 2.654723 2.476701 3.739364 2.141858 3.095600 9 C 3.633308 3.964338 4.516463 2.543564 2.846119 10 H 3.574664 3.833500 4.384292 2.757770 3.122291 11 H 4.018775 4.588854 4.735054 2.780255 2.640248 12 C 4.903846 5.027173 5.874287 3.876791 4.255998 13 H 5.090514 4.977113 6.124122 4.279911 4.876040 14 C 6.021433 6.242494 6.948339 4.869702 5.044253 15 H 6.230378 6.624918 7.058163 4.972949 4.909048 16 H 6.938659 7.056171 7.907638 5.839174 6.083464 6 7 8 9 10 6 C 0.000000 7 H 1.101761 0.000000 8 H 1.099855 1.757795 0.000000 9 C 1.546743 2.159612 2.181812 0.000000 10 H 2.162389 3.061379 2.533582 1.100507 0.000000 11 H 2.174806 2.504975 3.084801 1.099757 1.762307 12 C 2.538165 2.762097 2.763631 1.501859 2.141565 13 H 2.891549 3.214908 2.678992 2.206087 2.539940 14 C 3.570951 3.474375 3.943063 2.520957 3.246235 15 H 3.870513 3.667156 4.489513 2.794934 3.578557 16 H 4.458507 4.294238 4.657111 3.512477 4.159948 11 12 13 14 15 11 H 0.000000 12 C 2.142968 0.000000 13 H 3.095925 1.092569 0.000000 14 C 2.654926 1.332904 2.092494 0.000000 15 H 2.474366 2.120169 3.078092 1.089497 0.000000 16 H 3.739471 2.121219 2.439313 1.087357 1.846794 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 -3.012965 -0.210272 0.101672 2 1 0 -3.067012 -1.298077 0.120733 3 1 0 -3.940729 0.318192 0.307414 4 6 0 -1.875515 0.434507 -0.156017 5 1 0 -1.874829 1.527774 -0.148893 6 6 0 -0.552134 -0.207362 -0.458681 7 1 0 -0.239287 0.052897 -1.482531 8 1 0 -0.655362 -1.302252 -0.443158 9 6 0 0.570234 0.229495 0.511813 10 1 0 0.254356 -0.011488 1.538100 11 1 0 0.683734 1.322565 0.469615 12 6 0 1.884459 -0.434069 0.215039 13 1 0 1.900781 -1.520608 0.328498 14 6 0 2.987676 0.186983 -0.201903 15 1 0 3.023910 1.268040 -0.332314 16 1 0 3.903904 -0.352734 -0.429009 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3030529 1.3333084 1.3137239 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 211.4862784246 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= 3.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998727 -0.050378 0.001742 0.001566 Ang= -5.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.611586941 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.000919370 0.001036815 0.001580521 2 1 0.000403876 -0.000615461 -0.000503280 3 1 0.000474338 0.000031215 -0.000383570 4 6 -0.000502865 0.000098457 -0.002660779 5 1 -0.000284519 -0.000376289 0.000794415 6 6 0.001603792 -0.002412084 0.002870921 7 1 -0.000279277 0.001043901 -0.000393693 8 1 -0.000218365 0.000726705 -0.000964107 9 6 -0.001478968 0.002189399 -0.002062995 10 1 0.000048306 -0.000484690 0.000099814 11 1 0.000405786 -0.000162225 0.000970925 12 6 0.000451054 -0.001333111 0.001718058 13 1 -0.000006006 -0.000096782 -0.000421312 14 6 0.001070540 -0.000348598 -0.001622554 15 1 -0.000462004 0.000025299 0.000630870 16 1 -0.000306319 0.000677450 0.000346765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870921 RMS 0.001081716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147746 RMS 0.000469735 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-1.18D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-01 DXNew= 1.4270D+00 2.3948D+00 Trust test= 8.77D-01 RLast= 7.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00200 0.00237 0.00243 0.01255 0.01293 Eigenvalues --- 0.02681 0.02684 0.02691 0.02731 0.03839 Eigenvalues --- 0.03893 0.05298 0.05379 0.09248 0.09395 Eigenvalues --- 0.12837 0.12957 0.15519 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16028 0.20610 0.21934 Eigenvalues --- 0.22019 0.22398 0.27490 0.28528 0.29182 Eigenvalues --- 0.37123 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37262 0.38861 Eigenvalues --- 0.53948 0.54523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.18945233D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17090 -0.17090 Iteration 1 RMS(Cart)= 0.05805430 RMS(Int)= 0.00137210 Iteration 2 RMS(Cart)= 0.00202732 RMS(Int)= 0.00003052 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00003049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 -0.00046 -0.00012 -0.00099 -0.00110 2.05740 R2 2.05481 -0.00031 -0.00016 -0.00051 -0.00067 2.05414 R3 2.51833 0.00057 0.00017 0.00069 0.00086 2.51919 R4 2.06602 -0.00072 0.00012 -0.00190 -0.00179 2.06424 R5 2.83770 0.00112 -0.00225 0.00569 0.00343 2.84113 R6 2.08203 -0.00094 0.00026 -0.00254 -0.00228 2.07974 R7 2.07842 -0.00095 0.00027 -0.00264 -0.00236 2.07606 R8 2.92292 0.00025 0.00023 0.00101 0.00125 2.92417 R9 2.07966 -0.00044 0.00024 -0.00099 -0.00075 2.07891 R10 2.07824 -0.00099 0.00016 -0.00267 -0.00251 2.07573 R11 2.83810 0.00109 -0.00167 0.00512 0.00345 2.84155 R12 2.06466 -0.00042 0.00018 -0.00103 -0.00085 2.06380 R13 2.51882 0.00049 0.00000 0.00065 0.00066 2.51948 R14 2.05885 -0.00054 -0.00014 -0.00122 -0.00136 2.05749 R15 2.05481 -0.00031 -0.00016 -0.00050 -0.00066 2.05415 A1 2.02605 0.00075 -0.00135 0.00583 0.00446 2.03051 A2 2.12810 -0.00048 0.00083 -0.00382 -0.00301 2.12509 A3 2.12904 -0.00027 0.00052 -0.00199 -0.00148 2.12755 A4 2.07499 0.00023 -0.00032 0.00065 0.00032 2.07531 A5 2.19490 -0.00115 0.00159 -0.00629 -0.00471 2.19019 A6 2.01329 0.00091 -0.00125 0.00564 0.00438 2.01767 A7 1.91407 0.00010 -0.00081 0.00137 0.00055 1.91463 A8 1.91767 0.00021 0.00119 -0.00198 -0.00082 1.91684 A9 1.97393 -0.00061 0.00006 -0.00466 -0.00461 1.96931 A10 1.84930 0.00037 -0.00109 0.00950 0.00842 1.85772 A11 1.88632 0.00016 -0.00017 0.00123 0.00107 1.88739 A12 1.91815 -0.00016 0.00072 -0.00444 -0.00374 1.91441 A13 1.89126 -0.00013 -0.00008 -0.00176 -0.00184 1.88942 A14 1.90872 0.00037 0.00063 0.00239 0.00302 1.91174 A15 1.96731 -0.00040 0.00004 -0.00226 -0.00223 1.96508 A16 1.85777 0.00010 -0.00110 0.00349 0.00239 1.86016 A17 1.91633 0.00027 -0.00043 0.00190 0.00147 1.91780 A18 1.91904 -0.00018 0.00086 -0.00338 -0.00252 1.91652 A19 2.01744 0.00034 -0.00163 0.00275 0.00098 2.01842 A20 2.18980 -0.00047 0.00198 -0.00283 -0.00100 2.18880 A21 2.07543 0.00014 -0.00038 0.00105 0.00053 2.07596 A22 2.12621 -0.00031 0.00088 -0.00264 -0.00177 2.12444 A23 2.13114 -0.00045 0.00046 -0.00320 -0.00276 2.12839 A24 2.02582 0.00075 -0.00133 0.00581 0.00447 2.03029 D1 -3.12698 -0.00040 0.00055 -0.01700 -0.01645 3.13975 D2 0.00947 -0.00042 -0.00317 -0.01582 -0.01899 -0.00952 D3 0.01212 -0.00013 -0.00048 -0.00445 -0.00493 0.00718 D4 -3.13461 -0.00016 -0.00420 -0.00327 -0.00747 3.14110 D5 2.03141 0.00039 0.04306 0.03178 0.07484 2.10625 D6 0.00541 -0.00023 0.04416 0.02064 0.06480 0.07022 D7 -2.14498 0.00026 0.04231 0.03120 0.07351 -2.07147 D8 -1.11515 0.00036 0.03945 0.03291 0.07236 -1.04279 D9 -3.14116 -0.00025 0.04055 0.02177 0.06233 -3.07883 D10 0.99164 0.00024 0.03870 0.03234 0.07103 1.06267 D11 1.00108 0.00008 0.00072 0.01655 0.01728 1.01836 D12 -1.01725 -0.00016 0.00173 0.01209 0.01383 -1.00342 D13 3.12559 0.00007 0.00015 0.01625 0.01641 -3.14119 D14 3.12356 -0.00007 -0.00038 0.01613 0.01575 3.13931 D15 1.10524 -0.00032 0.00063 0.01167 0.01230 1.11754 D16 -1.03512 -0.00008 -0.00096 0.01584 0.01488 -1.02023 D17 -1.14904 0.00037 -0.00139 0.02575 0.02436 -1.12469 D18 3.11582 0.00012 -0.00038 0.02129 0.02091 3.13672 D19 0.97546 0.00035 -0.00196 0.02546 0.02349 0.99895 D20 -1.10762 0.00004 0.03817 0.00844 0.04661 -1.06101 D21 1.99883 0.00040 0.03713 0.04107 0.07821 2.07703 D22 1.00263 -0.00021 0.03779 0.00601 0.04381 1.04644 D23 -2.17411 0.00016 0.03676 0.03864 0.07540 -2.09870 D24 3.04100 -0.00004 0.03671 0.00939 0.04609 3.08710 D25 -0.13573 0.00033 0.03568 0.04201 0.07769 -0.05804 D26 0.03527 -0.00038 -0.00166 -0.02255 -0.02420 0.01106 D27 -3.10943 -0.00061 0.00009 -0.03395 -0.03386 3.13990 D28 3.14065 -0.00001 -0.00274 0.01109 0.00835 -3.13418 D29 -0.00405 -0.00024 -0.00100 -0.00030 -0.00130 -0.00535 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.200538 0.001800 NO RMS Displacement 0.058045 0.001200 NO Predicted change in Energy=-1.152328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.066286 -1.925854 0.832486 2 1 0 -5.894714 -1.824897 1.902862 3 1 0 -7.074554 -1.717412 0.483876 4 6 0 -5.094505 -2.294799 -0.002178 5 1 0 -5.318780 -2.383082 -1.067602 6 6 0 -3.676063 -2.601403 0.390777 7 1 0 -3.427270 -3.634885 0.105764 8 1 0 -3.571817 -2.546445 1.483041 9 6 0 -2.649815 -1.656617 -0.279039 10 1 0 -2.898197 -0.622621 0.002745 11 1 0 -2.752838 -1.717269 -1.370941 12 6 0 -1.233184 -1.968380 0.117227 13 1 0 -1.010864 -1.883308 1.183086 14 6 0 -0.260218 -2.334316 -0.717631 15 1 0 -0.429917 -2.426723 -1.789126 16 1 0 0.747569 -2.545350 -0.369182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088730 0.000000 3 H 1.087006 1.848539 0.000000 4 C 1.333095 2.119037 2.119014 0.000000 5 H 2.092405 3.076836 2.435763 1.092346 0.000000 6 C 2.522824 2.794955 3.512813 1.503462 2.207499 7 H 3.226967 3.548788 4.137917 2.141765 2.553744 8 H 2.651552 2.468345 3.735611 2.141911 3.095859 9 C 3.602811 3.913870 4.490440 2.541739 2.876275 10 H 3.524723 3.746335 4.344193 2.760430 3.178693 11 H 3.984662 4.538805 4.702933 2.773167 2.668217 12 C 4.885927 4.993890 5.858244 3.876933 4.274096 13 H 5.067743 4.936950 6.106124 4.272037 4.886053 14 C 6.023299 6.234904 6.946896 4.887102 5.070888 15 H 6.236375 6.622460 7.058390 4.996896 4.942012 16 H 6.946683 7.056993 7.911940 5.858950 6.108577 6 7 8 9 10 6 C 0.000000 7 H 1.100552 0.000000 8 H 1.098604 1.761388 0.000000 9 C 1.547404 2.160105 2.178718 0.000000 10 H 2.161301 3.060109 2.519155 1.100111 0.000000 11 H 2.176623 2.512522 3.082771 1.098427 1.762497 12 C 2.538347 2.755246 2.769263 1.503685 2.143932 13 H 2.871706 3.172958 2.662368 2.208021 2.558235 14 C 3.601097 3.521317 3.981790 2.522263 3.226108 15 H 3.914071 3.746250 4.537946 2.793094 3.543725 16 H 4.488786 4.340730 4.699769 3.512861 4.138457 11 12 13 14 15 11 H 0.000000 12 C 2.141740 0.000000 13 H 3.095981 1.092117 0.000000 14 C 2.649664 1.333251 2.092750 0.000000 15 H 2.464583 2.118843 3.076824 1.088778 0.000000 16 H 3.733911 2.119639 2.437196 1.087008 1.848455 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 -3.001171 -0.202380 0.150813 2 1 0 -3.042179 -1.288334 0.216806 3 1 0 -3.925779 0.328877 0.361639 4 6 0 -1.880209 0.438618 -0.180412 5 1 0 -1.892056 1.529565 -0.234398 6 6 0 -0.560335 -0.212773 -0.487039 7 1 0 -0.244726 0.050969 -1.507845 8 1 0 -0.670905 -1.305639 -0.468388 9 6 0 0.561380 0.214449 0.489533 10 1 0 0.246793 -0.046224 1.510967 11 1 0 0.673168 1.306902 0.465191 12 6 0 1.878917 -0.439673 0.177621 13 1 0 1.888811 -1.530566 0.228365 14 6 0 3.001031 0.201189 -0.150578 15 1 0 3.043959 1.287605 -0.207972 16 1 0 3.925239 -0.329735 -0.363994 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3320467 1.3334844 1.3130411 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 211.4676692551 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= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004923 0.000074 -0.000039 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.611698600 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000457275 0.000045321 0.000667090 2 1 0.000194380 -0.000017311 -0.000139340 3 1 0.000170533 0.000098885 -0.000136059 4 6 -0.000154296 -0.000315431 -0.000955909 5 1 0.000045000 0.000170389 0.000228974 6 6 0.000275364 -0.000959648 0.000858605 7 1 -0.000164887 0.000443621 -0.000027350 8 1 -0.000103233 0.000315966 -0.000337521 9 6 -0.000467571 0.000007412 -0.000628307 10 1 0.000220724 -0.000249385 0.000113044 11 1 0.000155668 0.000016349 0.000230628 12 6 0.000387689 0.000879303 0.000442739 13 1 -0.000075694 -0.000306132 -0.000088214 14 6 0.000385949 0.000154943 -0.000612294 15 1 -0.000207503 -0.000140375 0.000186941 16 1 -0.000204848 -0.000143909 0.000196974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959648 RMS 0.000378134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497836 RMS 0.000188923 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.12D-04 DEPred=-1.15D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.4000D+00 7.2992D-01 Trust test= 9.69D-01 RLast= 2.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00245 0.01246 0.01474 Eigenvalues --- 0.02603 0.02682 0.02693 0.02991 0.03832 Eigenvalues --- 0.03937 0.05123 0.05309 0.09191 0.09366 Eigenvalues --- 0.12777 0.12926 0.14606 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16026 0.19989 0.21882 Eigenvalues --- 0.22032 0.22503 0.27254 0.28530 0.29100 Eigenvalues --- 0.36890 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37275 0.38427 Eigenvalues --- 0.53947 0.54357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.47023002D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96936 0.03131 -0.00066 Iteration 1 RMS(Cart)= 0.00409276 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 -0.00011 0.00003 -0.00050 -0.00046 2.05694 R2 2.05414 -0.00010 0.00002 -0.00042 -0.00040 2.05374 R3 2.51919 0.00035 -0.00003 0.00081 0.00078 2.51997 R4 2.06424 -0.00025 0.00006 -0.00101 -0.00096 2.06328 R5 2.84113 0.00027 -0.00011 0.00198 0.00187 2.84300 R6 2.07974 -0.00045 0.00007 -0.00169 -0.00162 2.07812 R7 2.07606 -0.00033 0.00007 -0.00139 -0.00132 2.07474 R8 2.92417 0.00033 -0.00004 0.00108 0.00104 2.92521 R9 2.07891 -0.00026 0.00002 -0.00098 -0.00096 2.07795 R10 2.07573 -0.00024 0.00008 -0.00116 -0.00108 2.07464 R11 2.84155 0.00021 -0.00011 0.00164 0.00153 2.84308 R12 2.06380 -0.00013 0.00003 -0.00059 -0.00056 2.06324 R13 2.51948 0.00016 -0.00002 0.00050 0.00048 2.51996 R14 2.05749 -0.00014 0.00004 -0.00061 -0.00057 2.05692 R15 2.05415 -0.00010 0.00002 -0.00042 -0.00040 2.05375 A1 2.03051 0.00025 -0.00014 0.00248 0.00233 2.03284 A2 2.12509 -0.00018 0.00010 -0.00167 -0.00157 2.12351 A3 2.12755 -0.00007 0.00005 -0.00078 -0.00073 2.12682 A4 2.07531 0.00020 -0.00001 0.00097 0.00095 2.07626 A5 2.19019 -0.00050 0.00015 -0.00338 -0.00324 2.18695 A6 2.01767 0.00029 -0.00014 0.00235 0.00220 2.01987 A7 1.91463 0.00004 -0.00002 0.00075 0.00073 1.91536 A8 1.91684 0.00002 0.00003 -0.00125 -0.00123 1.91561 A9 1.96931 -0.00022 0.00014 -0.00239 -0.00225 1.96706 A10 1.85772 0.00012 -0.00026 0.00408 0.00382 1.86154 A11 1.88739 0.00009 -0.00003 0.00116 0.00113 1.88852 A12 1.91441 -0.00004 0.00012 -0.00192 -0.00181 1.91260 A13 1.88942 -0.00007 0.00006 -0.00076 -0.00070 1.88871 A14 1.91174 0.00001 -0.00009 0.00154 0.00145 1.91319 A15 1.96508 0.00035 0.00007 0.00099 0.00106 1.96614 A16 1.86016 0.00010 -0.00008 0.00135 0.00128 1.86143 A17 1.91780 -0.00023 -0.00005 -0.00214 -0.00218 1.91562 A18 1.91652 -0.00017 0.00008 -0.00095 -0.00087 1.91565 A19 2.01842 0.00017 -0.00004 0.00136 0.00130 2.01972 A20 2.18880 -0.00029 0.00004 -0.00203 -0.00201 2.18679 A21 2.07596 0.00012 -0.00002 0.00063 0.00059 2.07655 A22 2.12444 -0.00011 0.00006 -0.00104 -0.00100 2.12344 A23 2.12839 -0.00016 0.00009 -0.00148 -0.00141 2.12697 A24 2.03029 0.00027 -0.00014 0.00264 0.00248 2.03277 D1 3.13975 0.00011 0.00051 0.00396 0.00447 -3.13897 D2 -0.00952 -0.00002 0.00057 -0.00492 -0.00435 -0.01387 D3 0.00718 -0.00007 0.00015 -0.00054 -0.00039 0.00679 D4 3.14110 -0.00020 0.00021 -0.00942 -0.00921 3.13189 D5 2.10625 0.00011 -0.00213 0.00614 0.00401 2.11026 D6 0.07022 -0.00008 -0.00182 0.00149 -0.00033 0.06989 D7 -2.07147 0.00010 -0.00209 0.00656 0.00447 -2.06700 D8 -1.04279 -0.00001 -0.00207 -0.00249 -0.00456 -1.04735 D9 -3.07883 -0.00020 -0.00175 -0.00714 -0.00890 -3.08772 D10 1.06267 -0.00002 -0.00203 -0.00207 -0.00410 1.05857 D11 1.01836 0.00004 -0.00053 0.00372 0.00319 1.02155 D12 -1.00342 -0.00005 -0.00042 0.00170 0.00129 -1.00213 D13 -3.14119 -0.00009 -0.00050 0.00114 0.00064 -3.14055 D14 3.13931 0.00001 -0.00048 0.00394 0.00345 -3.14042 D15 1.11754 -0.00008 -0.00037 0.00192 0.00155 1.11908 D16 -1.02023 -0.00011 -0.00046 0.00136 0.00090 -1.01933 D17 -1.12469 0.00018 -0.00075 0.00840 0.00765 -1.11703 D18 3.13672 0.00009 -0.00064 0.00639 0.00575 -3.14072 D19 0.99895 0.00006 -0.00073 0.00583 0.00510 1.00405 D20 -1.06101 0.00016 -0.00128 0.01333 0.01205 -1.04896 D21 2.07703 -0.00006 -0.00225 0.00057 -0.00169 2.07535 D22 1.04644 0.00014 -0.00120 0.01154 0.01034 1.05678 D23 -2.09870 -0.00009 -0.00217 -0.00123 -0.00340 -2.10210 D24 3.08710 0.00003 -0.00127 0.01136 0.01010 3.09719 D25 -0.05804 -0.00020 -0.00224 -0.00140 -0.00364 -0.06169 D26 0.01106 -0.00007 0.00074 -0.00046 0.00027 0.01134 D27 3.13990 0.00030 0.00104 0.01088 0.01192 -3.13137 D28 -3.13418 -0.00030 -0.00027 -0.01361 -0.01388 3.13513 D29 -0.00535 0.00007 0.00004 -0.00227 -0.00223 -0.00758 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.012661 0.001800 NO RMS Displacement 0.004105 0.001200 NO Predicted change in Energy=-1.547090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.064638 -1.926048 0.831183 2 1 0 -5.890261 -1.824555 1.900804 3 1 0 -7.070957 -1.710711 0.481790 4 6 0 -5.094462 -2.299548 -0.003986 5 1 0 -5.317728 -2.384829 -1.069345 6 6 0 -3.675545 -2.604366 0.392418 7 1 0 -3.424702 -3.637183 0.110119 8 1 0 -3.573761 -2.542861 1.483866 9 6 0 -2.651200 -1.657325 -0.278401 10 1 0 -2.901131 -0.624613 0.004742 11 1 0 -2.753113 -1.717728 -1.369845 12 6 0 -1.232576 -1.964100 0.117701 13 1 0 -1.011602 -1.888948 1.184280 14 6 0 -0.260788 -2.329363 -0.719223 15 1 0 -0.434145 -2.423980 -1.789631 16 1 0 0.745158 -2.547201 -0.370306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088484 0.000000 3 H 1.086794 1.849487 0.000000 4 C 1.333511 2.118286 2.118783 0.000000 5 H 2.092931 3.076278 2.436035 1.091839 0.000000 6 C 2.521982 2.790752 3.512183 1.504451 2.209460 7 H 3.227566 3.545582 4.140605 2.142518 2.557943 8 H 2.647815 2.460888 3.731890 2.141362 3.096010 9 C 3.599298 3.907482 4.484974 2.541118 2.874931 10 H 3.519164 3.737620 4.335278 2.759743 3.176786 11 H 3.981723 4.533238 4.698125 2.772363 2.666941 12 C 4.884601 4.989284 5.855208 3.878337 4.274876 13 H 5.065494 4.931416 6.102544 4.272038 4.885432 14 C 6.020888 6.229794 6.942878 4.886394 5.069349 15 H 6.230494 6.614213 7.050913 4.992250 4.936571 16 H 6.942819 7.050457 7.906797 5.856337 6.105212 6 7 8 9 10 6 C 0.000000 7 H 1.099694 0.000000 8 H 1.097907 1.762652 0.000000 9 C 1.547956 2.160808 2.177355 0.000000 10 H 2.160887 3.059544 2.513943 1.099605 0.000000 11 H 2.177747 2.515081 3.081878 1.097855 1.762469 12 C 2.540376 2.757659 2.771735 1.504493 2.142676 13 H 2.869749 3.167523 2.661205 2.209381 2.561283 14 C 3.601657 3.522577 3.984340 2.521909 3.225168 15 H 3.911592 3.744909 4.537301 2.790503 3.541683 16 H 4.486383 4.336658 4.700110 3.512203 4.139134 11 12 13 14 15 11 H 0.000000 12 C 2.141384 0.000000 13 H 3.096083 1.091819 0.000000 14 C 2.647469 1.333503 2.093086 0.000000 15 H 2.460209 2.118230 3.076339 1.088475 0.000000 16 H 3.731623 2.118865 2.436440 1.086796 1.849439 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 -2.999286 -0.202079 0.152824 2 1 0 -3.037211 -1.287898 0.218833 3 1 0 -3.921839 0.329105 0.371598 4 6 0 -1.880074 0.440201 -0.183465 5 1 0 -1.891173 1.530821 -0.233831 6 6 0 -0.560585 -0.214379 -0.489809 7 1 0 -0.244329 0.046891 -1.510126 8 1 0 -0.673351 -1.306201 -0.465126 9 6 0 0.560130 0.213731 0.488398 10 1 0 0.244607 -0.048540 1.508589 11 1 0 0.672752 1.305539 0.464817 12 6 0 1.879420 -0.440433 0.180107 13 1 0 1.888186 -1.531477 0.220289 14 6 0 3.000430 0.202990 -0.147877 15 1 0 3.039406 1.289160 -0.206978 16 1 0 3.922747 -0.327576 -0.369137 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2865318 1.3343464 1.3138799 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 211.4737001502 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000004 -0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611709777 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000047545 0.000005889 -0.000018245 2 1 0.000010337 -0.000006859 0.000018656 3 1 -0.000053567 -0.000049584 0.000008401 4 6 0.000142014 0.000254375 0.000042194 5 1 0.000026250 -0.000065539 -0.000019291 6 6 -0.000153486 -0.000155172 -0.000011684 7 1 0.000050942 -0.000013009 0.000012080 8 1 -0.000047024 -0.000017030 0.000041344 9 6 0.000160764 0.000056016 0.000040845 10 1 -0.000077943 0.000063747 0.000028045 11 1 0.000038709 0.000018099 -0.000067698 12 6 -0.000172565 -0.000292693 -0.000104923 13 1 0.000030099 0.000192563 0.000014908 14 6 -0.000077858 -0.000185545 0.000051375 15 1 0.000019282 0.000120113 -0.000036887 16 1 0.000056500 0.000074630 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292693 RMS 0.000095321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161406 RMS 0.000054007 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.12D-05 DEPred=-1.55D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 2.4000D+00 1.0549D-01 Trust test= 7.22D-01 RLast= 3.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00241 0.00246 0.01252 0.01622 Eigenvalues --- 0.02667 0.02689 0.02707 0.03346 0.03743 Eigenvalues --- 0.03975 0.04936 0.05310 0.09157 0.09356 Eigenvalues --- 0.12684 0.12859 0.14292 0.15959 0.16000 Eigenvalues --- 0.16001 0.16006 0.16043 0.19700 0.21704 Eigenvalues --- 0.22030 0.22605 0.27699 0.28530 0.28976 Eigenvalues --- 0.36759 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37244 0.37275 0.38523 Eigenvalues --- 0.53929 0.54295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.16801786D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78298 0.24415 -0.05464 0.02751 Iteration 1 RMS(Cart)= 0.00373940 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 0.00002 0.00009 -0.00005 0.00004 2.05698 R2 2.05374 0.00004 0.00009 -0.00001 0.00008 2.05383 R3 2.51997 -0.00001 -0.00017 0.00019 0.00002 2.51999 R4 2.06328 0.00002 0.00014 -0.00011 0.00003 2.06331 R5 2.84300 -0.00014 0.00005 -0.00040 -0.00035 2.84265 R6 2.07812 0.00002 0.00025 -0.00023 0.00002 2.07814 R7 2.07474 0.00004 0.00018 -0.00011 0.00007 2.07482 R8 2.92521 0.00004 -0.00023 0.00043 0.00020 2.92542 R9 2.07795 0.00008 0.00015 -0.00001 0.00014 2.07809 R10 2.07464 0.00006 0.00014 0.00001 0.00015 2.07479 R11 2.84308 -0.00014 0.00003 -0.00039 -0.00036 2.84272 R12 2.06324 0.00003 0.00007 -0.00001 0.00006 2.06330 R13 2.51996 -0.00001 -0.00009 0.00008 -0.00001 2.51995 R14 2.05692 0.00002 0.00011 -0.00006 0.00005 2.05697 R15 2.05375 0.00004 0.00009 -0.00001 0.00008 2.05383 A1 2.03284 0.00000 -0.00017 0.00019 0.00002 2.03286 A2 2.12351 -0.00002 0.00013 -0.00026 -0.00013 2.12338 A3 2.12682 0.00002 0.00003 0.00007 0.00011 2.12693 A4 2.07626 0.00006 -0.00015 0.00047 0.00033 2.07659 A5 2.18695 -0.00002 0.00032 -0.00045 -0.00012 2.18683 A6 2.01987 -0.00004 -0.00016 -0.00002 -0.00017 2.01970 A7 1.91536 0.00009 -0.00001 0.00051 0.00050 1.91586 A8 1.91561 -0.00001 0.00005 -0.00043 -0.00038 1.91523 A9 1.96706 -0.00015 0.00035 -0.00087 -0.00051 1.96655 A10 1.86154 -0.00003 -0.00042 0.00040 -0.00002 1.86151 A11 1.88852 0.00000 -0.00019 0.00022 0.00003 1.88855 A12 1.91260 0.00009 0.00018 0.00025 0.00042 1.91302 A13 1.88871 -0.00004 0.00012 -0.00026 -0.00015 1.88856 A14 1.91319 0.00004 -0.00033 0.00048 0.00015 1.91334 A15 1.96614 -0.00001 -0.00030 0.00043 0.00013 1.96628 A16 1.86143 0.00000 -0.00003 0.00005 0.00001 1.86145 A17 1.91562 0.00005 0.00058 -0.00042 0.00016 1.91578 A18 1.91565 -0.00004 -0.00002 -0.00030 -0.00031 1.91533 A19 2.01972 -0.00004 0.00001 -0.00006 -0.00005 2.01967 A20 2.18679 0.00002 0.00009 -0.00014 -0.00004 2.18675 A21 2.07655 0.00002 -0.00005 0.00019 0.00014 2.07669 A22 2.12344 -0.00001 0.00003 -0.00013 -0.00010 2.12334 A23 2.12697 0.00001 0.00016 -0.00014 0.00002 2.12699 A24 2.03277 0.00001 -0.00020 0.00027 0.00007 2.03284 D1 -3.13897 -0.00004 -0.00151 0.00044 -0.00106 -3.14003 D2 -0.01387 0.00002 0.00094 0.00116 0.00210 -0.01177 D3 0.00679 0.00002 0.00003 -0.00021 -0.00018 0.00661 D4 3.13189 0.00008 0.00247 0.00051 0.00299 3.13488 D5 2.11026 -0.00002 -0.00577 0.00230 -0.00347 2.10679 D6 0.06989 -0.00003 -0.00528 0.00176 -0.00352 0.06637 D7 -2.06700 -0.00004 -0.00579 0.00236 -0.00343 -2.07043 D8 -1.04735 0.00004 -0.00340 0.00300 -0.00040 -1.04775 D9 -3.08772 0.00003 -0.00291 0.00247 -0.00044 -3.08816 D10 1.05857 0.00002 -0.00341 0.00306 -0.00035 1.05821 D11 1.02155 -0.00004 -0.00034 -0.00116 -0.00150 1.02005 D12 -1.00213 -0.00003 -0.00018 -0.00133 -0.00151 -1.00364 D13 -3.14055 -0.00001 0.00028 -0.00159 -0.00131 3.14132 D14 -3.14042 -0.00001 -0.00026 -0.00091 -0.00117 3.14159 D15 1.11908 -0.00001 -0.00010 -0.00109 -0.00119 1.11789 D16 -1.01933 0.00002 0.00036 -0.00135 -0.00099 -1.02032 D17 -1.11703 0.00001 -0.00078 -0.00018 -0.00096 -1.11800 D18 -3.14072 0.00001 -0.00062 -0.00036 -0.00097 3.14149 D19 1.00405 0.00004 -0.00015 -0.00062 -0.00078 1.00328 D20 -1.04896 -0.00006 -0.00750 -0.00209 -0.00959 -1.05855 D21 2.07535 0.00004 -0.00349 -0.00202 -0.00551 2.06984 D22 1.05678 -0.00008 -0.00714 -0.00244 -0.00958 1.04720 D23 -2.10210 0.00002 -0.00313 -0.00236 -0.00550 -2.10760 D24 3.09719 -0.00007 -0.00685 -0.00280 -0.00965 3.08755 D25 -0.06169 0.00003 -0.00285 -0.00272 -0.00557 -0.06726 D26 0.01134 0.00006 -0.00045 0.00133 0.00088 0.01221 D27 -3.13137 -0.00013 -0.00352 0.00035 -0.00317 -3.13454 D28 3.13513 0.00016 0.00368 0.00140 0.00508 3.14020 D29 -0.00758 -0.00002 0.00061 0.00042 0.00103 -0.00655 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017751 0.001800 NO RMS Displacement 0.003739 0.001200 NO Predicted change in Energy=-1.901078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.064635 -1.927707 0.831833 2 1 0 -5.890233 -1.829680 1.901796 3 1 0 -7.071513 -1.713220 0.483392 4 6 0 -5.093988 -2.297111 -0.004623 5 1 0 -5.317083 -2.380113 -1.070215 6 6 0 -3.675526 -2.603863 0.391206 7 1 0 -3.425140 -3.636392 0.107414 8 1 0 -3.574057 -2.544097 1.482818 9 6 0 -2.650837 -1.656195 -0.278450 10 1 0 -2.901204 -0.623685 0.005325 11 1 0 -2.751984 -1.715808 -1.370087 12 6 0 -1.232499 -1.963023 0.117913 13 1 0 -1.009703 -1.879555 1.183525 14 6 0 -0.261849 -2.333258 -0.718140 15 1 0 -0.436068 -2.431577 -1.788104 16 1 0 0.744867 -2.548077 -0.369437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086839 1.849555 0.000000 4 C 1.333520 2.118238 2.118890 0.000000 5 H 2.093154 3.076415 2.436487 1.091855 0.000000 6 C 2.521742 2.790370 3.512046 1.504264 2.209191 7 H 3.226658 3.544107 4.139563 2.142726 2.558221 8 H 2.647017 2.459798 3.731140 2.140951 3.095643 9 C 3.600065 3.908613 4.486205 2.540618 2.873990 10 H 3.520069 3.739696 4.336717 2.758397 3.174633 11 H 3.983342 4.535062 4.700396 2.772614 2.666638 12 C 4.884718 4.989439 5.855772 3.877851 4.274276 13 H 5.067381 4.933353 6.104375 4.274042 4.887067 14 C 6.019902 6.228672 6.942597 4.884667 5.067695 15 H 6.228862 6.612530 7.050167 4.989499 4.933793 16 H 6.942423 7.049762 7.906966 5.855621 6.104632 6 7 8 9 10 6 C 0.000000 7 H 1.099703 0.000000 8 H 1.097945 1.762673 0.000000 9 C 1.548064 2.160929 2.177790 0.000000 10 H 2.160922 3.059630 2.514697 1.099677 0.000000 11 H 2.178010 2.514914 3.082358 1.097933 1.762599 12 C 2.540423 2.758251 2.771914 1.504303 2.142681 13 H 2.873849 3.174717 2.665915 2.209203 2.557957 14 C 3.599593 3.519390 3.982385 2.521706 3.226800 15 H 3.908089 3.738866 4.534155 2.790246 3.544257 16 H 4.485707 4.335987 4.699358 3.512056 4.139754 11 12 13 14 15 11 H 0.000000 12 C 2.141050 0.000000 13 H 3.095689 1.091849 0.000000 14 C 2.647083 1.333499 2.093194 0.000000 15 H 2.459782 2.118194 3.076420 1.088504 0.000000 16 H 3.731211 2.118909 2.436623 1.086839 1.849539 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 -2.999385 -0.203317 0.150032 2 1 0 -3.037215 -1.289523 0.209791 3 1 0 -3.922752 0.326431 0.369072 4 6 0 -1.879509 0.440947 -0.180237 5 1 0 -1.890518 1.531806 -0.225541 6 6 0 -0.560201 -0.212013 -0.489881 7 1 0 -0.243915 0.053424 -1.509122 8 1 0 -0.673188 -1.303944 -0.469750 9 6 0 0.560368 0.212475 0.490239 10 1 0 0.244105 -0.052948 1.509463 11 1 0 0.673674 1.304363 0.470265 12 6 0 1.879453 -0.440981 0.180499 13 1 0 1.890157 -1.531818 0.226266 14 6 0 2.999265 0.202916 -0.150616 15 1 0 3.037280 1.289097 -0.210665 16 1 0 3.922428 -0.327047 -0.369998 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2795879 1.3346681 1.3142442 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 211.4824671985 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001376 0.000003 -0.000018 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711638 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000021156 0.000002238 -0.000037620 2 1 0.000001107 -0.000008818 0.000004319 3 1 -0.000006556 0.000009614 0.000006082 4 6 -0.000009541 -0.000009015 0.000036974 5 1 0.000004030 -0.000003230 -0.000011181 6 6 -0.000068623 0.000007587 0.000005564 7 1 0.000014671 0.000002887 -0.000004498 8 1 0.000010803 -0.000007916 0.000011554 9 6 0.000092509 0.000006576 0.000019079 10 1 -0.000025720 0.000012418 0.000009881 11 1 -0.000015962 -0.000014630 -0.000014666 12 6 -0.000025497 0.000006323 -0.000054750 13 1 -0.000000869 -0.000001965 0.000012645 14 6 0.000003536 0.000001811 0.000025224 15 1 -0.000002764 -0.000000957 -0.000005238 16 1 0.000007719 -0.000002923 -0.000003370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092509 RMS 0.000022530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030369 RMS 0.000011065 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.86D-06 DEPred=-1.90D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 2.4000D+00 6.5127D-02 Trust test= 9.79D-01 RLast= 2.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00244 0.01255 0.01679 Eigenvalues --- 0.02671 0.02685 0.02710 0.03466 0.03846 Eigenvalues --- 0.03971 0.04999 0.05308 0.09174 0.09398 Eigenvalues --- 0.12758 0.12827 0.14456 0.15895 0.15990 Eigenvalues --- 0.16000 0.16002 0.16020 0.19833 0.21292 Eigenvalues --- 0.21998 0.22675 0.27330 0.28527 0.28941 Eigenvalues --- 0.36829 0.37169 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37241 0.37274 0.38489 Eigenvalues --- 0.53961 0.54359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.08909344D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95045 0.03477 0.01447 0.00087 -0.00056 Iteration 1 RMS(Cart)= 0.00035149 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R2 2.05383 0.00001 0.00000 0.00001 0.00002 2.05384 R3 2.51999 -0.00003 -0.00001 -0.00004 -0.00005 2.51994 R4 2.06331 0.00001 0.00001 0.00002 0.00003 2.06334 R5 2.84265 -0.00001 -0.00002 -0.00005 -0.00007 2.84258 R6 2.07814 0.00000 0.00002 -0.00001 0.00001 2.07815 R7 2.07482 0.00001 0.00002 0.00002 0.00004 2.07485 R8 2.92542 0.00003 -0.00003 0.00013 0.00010 2.92552 R9 2.07809 0.00002 0.00001 0.00005 0.00006 2.07815 R10 2.07479 0.00002 0.00001 0.00004 0.00005 2.07484 R11 2.84272 -0.00002 -0.00001 -0.00010 -0.00011 2.84261 R12 2.06330 0.00001 0.00001 0.00003 0.00004 2.06333 R13 2.51995 0.00000 -0.00001 0.00000 -0.00001 2.51994 R14 2.05697 0.00001 0.00001 0.00001 0.00002 2.05699 R15 2.05383 0.00001 0.00000 0.00002 0.00002 2.05385 A1 2.03286 0.00000 -0.00004 0.00000 -0.00004 2.03282 A2 2.12338 -0.00001 0.00003 -0.00009 -0.00005 2.12333 A3 2.12693 0.00001 0.00001 0.00009 0.00010 2.12702 A4 2.07659 0.00000 -0.00003 0.00006 0.00003 2.07661 A5 2.18683 0.00001 0.00006 -0.00002 0.00004 2.18687 A6 2.01970 -0.00001 -0.00003 -0.00004 -0.00007 2.01963 A7 1.91586 0.00001 -0.00004 0.00009 0.00005 1.91591 A8 1.91523 0.00001 0.00004 0.00012 0.00016 1.91540 A9 1.96655 -0.00001 0.00006 -0.00013 -0.00007 1.96647 A10 1.86151 0.00000 -0.00006 0.00003 -0.00003 1.86148 A11 1.88855 -0.00001 -0.00002 -0.00014 -0.00016 1.88838 A12 1.91302 0.00000 0.00001 0.00004 0.00005 1.91308 A13 1.88856 -0.00002 0.00002 -0.00017 -0.00015 1.88841 A14 1.91334 -0.00002 -0.00003 -0.00017 -0.00020 1.91314 A15 1.96628 0.00002 -0.00002 0.00011 0.00009 1.96637 A16 1.86145 0.00001 -0.00002 0.00006 0.00003 1.86148 A17 1.91578 0.00001 0.00002 0.00015 0.00017 1.91595 A18 1.91533 0.00000 0.00003 0.00001 0.00004 1.91538 A19 2.01967 -0.00001 -0.00002 -0.00007 -0.00009 2.01959 A20 2.18675 0.00002 0.00004 0.00008 0.00012 2.18687 A21 2.07669 -0.00001 -0.00002 -0.00002 -0.00004 2.07666 A22 2.12334 -0.00001 0.00002 -0.00005 -0.00003 2.12332 A23 2.12699 0.00001 0.00002 0.00004 0.00006 2.12705 A24 2.03284 0.00000 -0.00005 0.00001 -0.00003 2.03281 D1 -3.14003 0.00000 -0.00001 -0.00006 -0.00007 -3.14010 D2 -0.01177 -0.00001 -0.00004 -0.00048 -0.00053 -0.01229 D3 0.00661 0.00000 0.00001 0.00000 0.00002 0.00663 D4 3.13488 -0.00001 -0.00002 -0.00041 -0.00044 3.13444 D5 2.10679 0.00001 0.00023 0.00059 0.00082 2.10760 D6 0.06637 0.00000 0.00030 0.00043 0.00073 0.06710 D7 -2.07043 0.00000 0.00022 0.00038 0.00060 -2.06984 D8 -1.04775 0.00001 0.00019 0.00018 0.00038 -1.04737 D9 -3.08816 0.00000 0.00027 0.00003 0.00029 -3.08787 D10 1.05821 -0.00001 0.00018 -0.00003 0.00016 1.05837 D11 1.02005 0.00000 0.00002 0.00012 0.00014 1.02019 D12 -1.00364 0.00001 0.00006 0.00023 0.00029 -1.00335 D13 3.14132 0.00001 0.00005 0.00026 0.00031 -3.14155 D14 3.14159 -0.00001 0.00000 0.00004 0.00004 -3.14155 D15 1.11789 0.00001 0.00003 0.00016 0.00019 1.11809 D16 -1.02032 0.00001 0.00003 0.00019 0.00022 -1.02011 D17 -1.11800 -0.00001 -0.00008 0.00002 -0.00006 -1.11805 D18 3.14149 0.00000 -0.00004 0.00014 0.00009 3.14158 D19 1.00328 0.00000 -0.00005 0.00016 0.00011 1.00339 D20 -1.05855 0.00000 0.00041 -0.00039 0.00002 -1.05853 D21 2.06984 0.00000 0.00039 -0.00042 -0.00003 2.06981 D22 1.04720 -0.00001 0.00043 -0.00042 0.00001 1.04721 D23 -2.10760 -0.00001 0.00042 -0.00046 -0.00004 -2.10764 D24 3.08755 0.00001 0.00043 -0.00026 0.00018 3.08772 D25 -0.06726 0.00001 0.00042 -0.00030 0.00013 -0.06713 D26 0.01221 0.00000 -0.00005 0.00007 0.00002 0.01224 D27 -3.13454 0.00000 -0.00001 -0.00002 -0.00002 -3.13456 D28 3.14020 0.00000 -0.00006 0.00003 -0.00003 3.14017 D29 -0.00655 0.00000 -0.00002 -0.00005 -0.00007 -0.00663 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.377570D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5043 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0979 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5043 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4745 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.661 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9796 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.296 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7203 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7707 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6749 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6569 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2057 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6082 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.2066 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.626 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6594 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6531 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7659 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7405 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7188 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2913 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9857 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6587 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8676 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9104 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.6741 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.379 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.6152 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 120.71 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 3.8028 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.6272 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -60.0315 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -176.9388 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6312 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4447 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.5046 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0154 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0001 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0506 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.4602 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0564 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9943 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.4835 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6502 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.593 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0001 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7567 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.9033 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8534 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6998 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5959 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9204 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.064635 -1.927707 0.831833 2 1 0 -5.890233 -1.829680 1.901796 3 1 0 -7.071513 -1.713220 0.483392 4 6 0 -5.093988 -2.297111 -0.004623 5 1 0 -5.317083 -2.380113 -1.070215 6 6 0 -3.675526 -2.603863 0.391206 7 1 0 -3.425140 -3.636392 0.107414 8 1 0 -3.574057 -2.544097 1.482818 9 6 0 -2.650837 -1.656195 -0.278450 10 1 0 -2.901204 -0.623685 0.005325 11 1 0 -2.751984 -1.715808 -1.370087 12 6 0 -1.232499 -1.963023 0.117913 13 1 0 -1.009703 -1.879555 1.183525 14 6 0 -0.261849 -2.333258 -0.718140 15 1 0 -0.436068 -2.431577 -1.788104 16 1 0 0.744867 -2.548077 -0.369437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086839 1.849555 0.000000 4 C 1.333520 2.118238 2.118890 0.000000 5 H 2.093154 3.076415 2.436487 1.091855 0.000000 6 C 2.521742 2.790370 3.512046 1.504264 2.209191 7 H 3.226658 3.544107 4.139563 2.142726 2.558221 8 H 2.647017 2.459798 3.731140 2.140951 3.095643 9 C 3.600065 3.908613 4.486205 2.540618 2.873990 10 H 3.520069 3.739696 4.336717 2.758397 3.174633 11 H 3.983342 4.535062 4.700396 2.772614 2.666638 12 C 4.884718 4.989439 5.855772 3.877851 4.274276 13 H 5.067381 4.933353 6.104375 4.274042 4.887067 14 C 6.019902 6.228672 6.942597 4.884667 5.067695 15 H 6.228862 6.612530 7.050167 4.989499 4.933793 16 H 6.942423 7.049762 7.906966 5.855621 6.104632 6 7 8 9 10 6 C 0.000000 7 H 1.099703 0.000000 8 H 1.097945 1.762673 0.000000 9 C 1.548064 2.160929 2.177790 0.000000 10 H 2.160922 3.059630 2.514697 1.099677 0.000000 11 H 2.178010 2.514914 3.082358 1.097933 1.762599 12 C 2.540423 2.758251 2.771914 1.504303 2.142681 13 H 2.873849 3.174717 2.665915 2.209203 2.557957 14 C 3.599593 3.519390 3.982385 2.521706 3.226800 15 H 3.908089 3.738866 4.534155 2.790246 3.544257 16 H 4.485707 4.335987 4.699358 3.512056 4.139754 11 12 13 14 15 11 H 0.000000 12 C 2.141050 0.000000 13 H 3.095689 1.091849 0.000000 14 C 2.647083 1.333499 2.093194 0.000000 15 H 2.459782 2.118194 3.076420 1.088504 0.000000 16 H 3.731211 2.118909 2.436623 1.086839 1.849539 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 -2.999385 -0.203317 0.150032 2 1 0 -3.037215 -1.289523 0.209791 3 1 0 -3.922752 0.326431 0.369072 4 6 0 -1.879509 0.440947 -0.180237 5 1 0 -1.890518 1.531806 -0.225541 6 6 0 -0.560201 -0.212013 -0.489881 7 1 0 -0.243915 0.053424 -1.509122 8 1 0 -0.673188 -1.303944 -0.469750 9 6 0 0.560368 0.212475 0.490239 10 1 0 0.244105 -0.052948 1.509463 11 1 0 0.673674 1.304363 0.470265 12 6 0 1.879453 -0.440981 0.180499 13 1 0 1.890157 -1.531818 0.226266 14 6 0 2.999265 0.202916 -0.150616 15 1 0 3.037280 1.289097 -0.210665 16 1 0 3.922428 -0.327047 -0.369998 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2795879 1.3346681 1.3142442 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76792 -0.70914 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47484 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38023 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32898 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01997 0.02739 0.10997 0.11371 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15794 0.18786 0.18828 Alpha virt. eigenvalues -- 0.19136 0.20592 0.24364 0.29683 0.31242 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48794 0.51647 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54842 0.58051 0.60562 0.60755 Alpha virt. eigenvalues -- 0.65084 0.66979 0.67847 0.68782 0.70383 Alpha virt. eigenvalues -- 0.74652 0.76284 0.79369 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86696 0.87554 0.90044 0.90132 0.93156 Alpha virt. eigenvalues -- 0.93339 0.95927 0.96571 0.99382 1.10446 Alpha virt. eigenvalues -- 1.17497 1.18907 1.30465 1.30961 1.33669 Alpha virt. eigenvalues -- 1.37825 1.47358 1.48768 1.60925 1.62167 Alpha virt. eigenvalues -- 1.67718 1.71133 1.75442 1.85540 1.90200 Alpha virt. eigenvalues -- 1.91173 1.94120 1.98927 1.99926 2.01712 Alpha virt. eigenvalues -- 2.08913 2.13619 2.20152 2.23348 2.25385 Alpha virt. eigenvalues -- 2.34883 2.35742 2.41831 2.46356 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61716 2.78461 2.78804 2.85129 Alpha virt. eigenvalues -- 2.93630 4.10561 4.12832 4.18611 4.32151 Alpha virt. eigenvalues -- 4.39382 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007064 0.368717 0.365375 0.684989 -0.047488 -0.032342 2 H 0.368717 0.574891 -0.043780 -0.035263 0.006120 -0.012405 3 H 0.365375 -0.043780 0.568452 -0.024694 -0.008204 0.004903 4 C 0.684989 -0.035263 -0.024694 4.770408 0.367098 0.388330 5 H -0.047488 0.006120 -0.008204 0.367098 0.610163 -0.056902 6 C -0.032342 -0.012405 0.004903 0.388330 -0.056902 5.054508 7 H 0.000810 0.000154 -0.000207 -0.032399 -0.001953 0.363132 8 H -0.006769 0.007087 0.000054 -0.037948 0.005400 0.367812 9 C -0.001585 0.000191 -0.000103 -0.041022 -0.002105 0.351917 10 H 0.001646 0.000065 -0.000051 0.000498 -0.000168 -0.043973 11 H 0.000082 0.000020 0.000005 -0.002063 0.004038 -0.038427 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041044 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001592 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000810 -0.006769 -0.001585 0.001646 0.000082 -0.000045 2 H 0.000154 0.007087 0.000191 0.000065 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032399 -0.037948 -0.041022 0.000498 -0.002063 0.003960 5 H -0.001953 0.005400 -0.002105 -0.000168 0.004038 0.000030 6 C 0.363132 0.367812 0.351917 -0.043973 -0.038427 -0.041044 7 H 0.596200 -0.035492 -0.043977 0.006296 -0.004588 0.000498 8 H -0.035492 0.597683 -0.038455 -0.004589 0.005349 -0.002066 9 C -0.043977 -0.038455 5.054519 0.363130 0.367808 0.388336 10 H 0.006296 -0.004589 0.363130 0.596230 -0.035505 -0.032401 11 H -0.004588 0.005349 0.367808 -0.035505 0.597657 -0.037933 12 C 0.000498 -0.002066 0.388336 -0.032401 -0.037933 4.770419 13 H -0.000168 0.004043 -0.056895 -0.001956 0.005399 0.367100 14 C 0.001649 0.000083 -0.032349 0.000817 -0.006769 0.685004 15 H 0.000066 0.000020 -0.012407 0.000154 0.007086 -0.035264 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024698 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001592 0.000191 -0.000103 7 H -0.000168 0.001649 0.000066 -0.000051 8 H 0.004043 0.000083 0.000020 0.000005 9 C -0.056895 -0.032349 -0.012407 0.004904 10 H -0.001956 0.000817 0.000154 -0.000207 11 H 0.005399 -0.006769 0.007086 0.000054 12 C 0.367100 0.685004 -0.035264 -0.024698 13 H 0.610144 -0.047487 0.006119 -0.008202 14 C -0.047487 5.007043 0.368721 0.365375 15 H 0.006119 0.368721 0.574892 -0.043782 16 H -0.008202 0.365375 -0.043782 0.568456 Mulliken charges: 1 1 C -0.340454 2 H 0.134211 3 H 0.138248 4 C -0.041872 5 H 0.123964 6 C -0.301899 7 H 0.150031 8 H 0.137781 9 C -0.301905 10 H 0.150014 11 H 0.137786 12 C -0.041888 13 H 0.123974 14 C -0.340449 15 H 0.134211 16 H 0.138247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067995 4 C 0.082093 6 C -0.014087 9 C -0.014105 12 C 0.082085 14 C -0.067991 Electronic spatial extent (au): = 926.3325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3822 YY= -35.8017 ZZ= -40.5335 XY= -0.1564 XZ= -1.1389 YZ= -0.4398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1430 YY= 2.4374 ZZ= -2.2944 XY= -0.1564 XZ= -1.1389 YZ= -0.4398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0057 YYY= -0.0004 ZZZ= 0.0010 XYY= 0.0003 XXY= -0.0004 XXZ= -0.0055 XZZ= 0.0026 YZZ= 0.0005 YYZ= 0.0008 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5988 YYYY= -100.4498 ZZZZ= -83.7344 XXXY= -8.2879 XXXZ= -27.2618 YYYX= 1.2012 YYYZ= -0.9560 ZZZX= 0.3486 ZZZY= -0.9014 XXYY= -187.1187 XXZZ= -215.9313 YYZZ= -33.4046 XXYZ= -0.2152 YYXZ= -0.4421 ZZXY= -0.0965 N-N= 2.114824671985D+02 E-N=-9.649316237924D+02 KE= 2.322230982416D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H10|XJ1213|29-Fe b-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-6.0646353564,-1.9277069335,0.8318 327341|H,-5.8902327677,-1.8296804335,1.9017957376|H,-7.07151292,-1.713 2197132,0.4833922886|C,-5.0939875222,-2.2971112312,-0.0046229926|H,-5. 3170825538,-2.3801126745,-1.0702154856|C,-3.6755262476,-2.6038627156,0 .3912061296|H,-3.4251402969,-3.6363918879,0.1074144857|H,-3.5740566763 ,-2.5440972398,1.4828176336|C,-2.650836617,-1.6561952875,-0.2784496747 |H,-2.9012038066,-0.623684617,0.0053245519|H,-2.7519836915,-1.71580761 25,-1.3700868109|C,-1.2324987202,-1.9630230221,0.1179129182|H,-1.00970 27941,-1.8795548316,1.1835250124|C,-0.2618491167,-2.3332584652,-0.7181 401059|H,-0.4360681313,-2.4315772272,-1.7881036081|H,0.7448672183,-2.5 480770878,-0.3694372638||Version=EM64W-G09RevD.01|State=1-A|HF=-234.61 17116|RMSD=5.073e-009|RMSF=2.253e-005|Dipole=0.0000107,0.0000201,-0.00 00197|Quadrupole=-0.0021998,-1.6529301,1.6551299,-0.7627461,0.5056698, 0.605448|PG=C01 [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 17:31:40 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=-5,75=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.0646353564,-1.9277069335,0.8318327341 H,0,-5.8902327677,-1.8296804335,1.9017957376 H,0,-7.07151292,-1.7132197132,0.4833922886 C,0,-5.0939875222,-2.2971112312,-0.0046229926 H,0,-5.3170825538,-2.3801126745,-1.0702154856 C,0,-3.6755262476,-2.6038627156,0.3912061296 H,0,-3.4251402969,-3.6363918879,0.1074144857 H,0,-3.5740566763,-2.5440972398,1.4828176336 C,0,-2.650836617,-1.6561952875,-0.2784496747 H,0,-2.9012038066,-0.623684617,0.0053245519 H,0,-2.7519836915,-1.7158076125,-1.3700868109 C,0,-1.2324987202,-1.9630230221,0.1179129182 H,0,-1.0097027941,-1.8795548316,1.1835250124 C,0,-0.2618491167,-2.3332584652,-0.7181401059 H,0,-0.4360681313,-2.4315772272,-1.7881036081 H,0,0.7448672183,-2.5480770878,-0.3694372638 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5043 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5481 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5043 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4745 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.661 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8639 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9796 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.296 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.7203 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7707 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.7347 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.6749 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.6569 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.2057 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.6082 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.2066 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.626 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.6594 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6531 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7659 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7405 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.7188 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.2913 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9857 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.6587 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8676 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4731 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9104 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.6741 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.379 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.6152 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 120.71 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 3.8028 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -118.6272 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -60.0315 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -176.9388 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 60.6312 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 58.4447 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -57.5046 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 179.9846 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 179.9999 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 64.0506 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -58.4602 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -64.0564 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 179.9943 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 57.4835 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -60.6502 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 118.593 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 60.0001 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -120.7567 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 176.9033 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -3.8534 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.6998 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.5959 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9204 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.3753 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.064635 -1.927707 0.831833 2 1 0 -5.890233 -1.829680 1.901796 3 1 0 -7.071513 -1.713220 0.483392 4 6 0 -5.093988 -2.297111 -0.004623 5 1 0 -5.317083 -2.380113 -1.070215 6 6 0 -3.675526 -2.603863 0.391206 7 1 0 -3.425140 -3.636392 0.107414 8 1 0 -3.574057 -2.544097 1.482818 9 6 0 -2.650837 -1.656195 -0.278450 10 1 0 -2.901204 -0.623685 0.005325 11 1 0 -2.751984 -1.715808 -1.370087 12 6 0 -1.232499 -1.963023 0.117913 13 1 0 -1.009703 -1.879555 1.183525 14 6 0 -0.261849 -2.333258 -0.718140 15 1 0 -0.436068 -2.431577 -1.788104 16 1 0 0.744867 -2.548077 -0.369437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086839 1.849555 0.000000 4 C 1.333520 2.118238 2.118890 0.000000 5 H 2.093154 3.076415 2.436487 1.091855 0.000000 6 C 2.521742 2.790370 3.512046 1.504264 2.209191 7 H 3.226658 3.544107 4.139563 2.142726 2.558221 8 H 2.647017 2.459798 3.731140 2.140951 3.095643 9 C 3.600065 3.908613 4.486205 2.540618 2.873990 10 H 3.520069 3.739696 4.336717 2.758397 3.174633 11 H 3.983342 4.535062 4.700396 2.772614 2.666638 12 C 4.884718 4.989439 5.855772 3.877851 4.274276 13 H 5.067381 4.933353 6.104375 4.274042 4.887067 14 C 6.019902 6.228672 6.942597 4.884667 5.067695 15 H 6.228862 6.612530 7.050167 4.989499 4.933793 16 H 6.942423 7.049762 7.906966 5.855621 6.104632 6 7 8 9 10 6 C 0.000000 7 H 1.099703 0.000000 8 H 1.097945 1.762673 0.000000 9 C 1.548064 2.160929 2.177790 0.000000 10 H 2.160922 3.059630 2.514697 1.099677 0.000000 11 H 2.178010 2.514914 3.082358 1.097933 1.762599 12 C 2.540423 2.758251 2.771914 1.504303 2.142681 13 H 2.873849 3.174717 2.665915 2.209203 2.557957 14 C 3.599593 3.519390 3.982385 2.521706 3.226800 15 H 3.908089 3.738866 4.534155 2.790246 3.544257 16 H 4.485707 4.335987 4.699358 3.512056 4.139754 11 12 13 14 15 11 H 0.000000 12 C 2.141050 0.000000 13 H 3.095689 1.091849 0.000000 14 C 2.647083 1.333499 2.093194 0.000000 15 H 2.459782 2.118194 3.076420 1.088504 0.000000 16 H 3.731211 2.118909 2.436623 1.086839 1.849539 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 -2.999385 -0.203317 0.150032 2 1 0 -3.037215 -1.289523 0.209791 3 1 0 -3.922752 0.326431 0.369072 4 6 0 -1.879509 0.440947 -0.180237 5 1 0 -1.890518 1.531806 -0.225541 6 6 0 -0.560201 -0.212013 -0.489881 7 1 0 -0.243915 0.053424 -1.509122 8 1 0 -0.673188 -1.303944 -0.469750 9 6 0 0.560368 0.212475 0.490239 10 1 0 0.244105 -0.052948 1.509463 11 1 0 0.673674 1.304363 0.470265 12 6 0 1.879453 -0.440981 0.180499 13 1 0 1.890157 -1.531818 0.226266 14 6 0 2.999265 0.202916 -0.150616 15 1 0 3.037280 1.289097 -0.210665 16 1 0 3.922428 -0.327047 -0.369998 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2795879 1.3346681 1.3142442 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 211.4824671985 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti2_freqb3lyp.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=19629291. 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) = -234.611711638 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0103 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=19575916. 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= 7.65D+01 5.72D+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= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-08 4.21D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76792 -0.70914 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47484 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38023 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32898 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01997 0.02739 0.10997 0.11371 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15794 0.18786 0.18828 Alpha virt. eigenvalues -- 0.19136 0.20592 0.24364 0.29683 0.31242 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48794 0.51647 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54842 0.58051 0.60562 0.60755 Alpha virt. eigenvalues -- 0.65084 0.66979 0.67847 0.68782 0.70383 Alpha virt. eigenvalues -- 0.74652 0.76284 0.79369 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86696 0.87554 0.90044 0.90132 0.93156 Alpha virt. eigenvalues -- 0.93339 0.95927 0.96571 0.99382 1.10446 Alpha virt. eigenvalues -- 1.17497 1.18907 1.30465 1.30961 1.33669 Alpha virt. eigenvalues -- 1.37825 1.47358 1.48768 1.60925 1.62167 Alpha virt. eigenvalues -- 1.67718 1.71133 1.75442 1.85540 1.90200 Alpha virt. eigenvalues -- 1.91173 1.94120 1.98927 1.99926 2.01712 Alpha virt. eigenvalues -- 2.08913 2.13619 2.20152 2.23348 2.25385 Alpha virt. eigenvalues -- 2.34883 2.35742 2.41831 2.46356 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61716 2.78461 2.78804 2.85129 Alpha virt. eigenvalues -- 2.93630 4.10561 4.12832 4.18611 4.32151 Alpha virt. eigenvalues -- 4.39382 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007063 0.368717 0.365375 0.684989 -0.047488 -0.032342 2 H 0.368717 0.574891 -0.043780 -0.035263 0.006120 -0.012405 3 H 0.365375 -0.043780 0.568452 -0.024694 -0.008204 0.004903 4 C 0.684989 -0.035263 -0.024694 4.770409 0.367098 0.388330 5 H -0.047488 0.006120 -0.008204 0.367098 0.610163 -0.056902 6 C -0.032342 -0.012405 0.004903 0.388330 -0.056902 5.054508 7 H 0.000810 0.000154 -0.000207 -0.032399 -0.001953 0.363132 8 H -0.006769 0.007087 0.000054 -0.037948 0.005400 0.367812 9 C -0.001585 0.000191 -0.000103 -0.041022 -0.002105 0.351917 10 H 0.001646 0.000065 -0.000051 0.000498 -0.000168 -0.043973 11 H 0.000082 0.000020 0.000005 -0.002063 0.004038 -0.038427 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041044 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001592 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000810 -0.006769 -0.001585 0.001646 0.000082 -0.000045 2 H 0.000154 0.007087 0.000191 0.000065 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032399 -0.037948 -0.041022 0.000498 -0.002063 0.003960 5 H -0.001953 0.005400 -0.002105 -0.000168 0.004038 0.000030 6 C 0.363132 0.367812 0.351917 -0.043973 -0.038427 -0.041044 7 H 0.596200 -0.035492 -0.043977 0.006296 -0.004588 0.000498 8 H -0.035492 0.597683 -0.038455 -0.004589 0.005349 -0.002066 9 C -0.043977 -0.038455 5.054519 0.363130 0.367808 0.388335 10 H 0.006296 -0.004589 0.363130 0.596230 -0.035505 -0.032401 11 H -0.004588 0.005349 0.367808 -0.035505 0.597657 -0.037933 12 C 0.000498 -0.002066 0.388335 -0.032401 -0.037933 4.770419 13 H -0.000168 0.004043 -0.056896 -0.001956 0.005399 0.367100 14 C 0.001649 0.000083 -0.032349 0.000817 -0.006769 0.685004 15 H 0.000066 0.000020 -0.012407 0.000154 0.007086 -0.035264 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024698 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001592 0.000191 -0.000103 7 H -0.000168 0.001649 0.000066 -0.000051 8 H 0.004043 0.000083 0.000020 0.000005 9 C -0.056896 -0.032349 -0.012407 0.004904 10 H -0.001956 0.000817 0.000154 -0.000207 11 H 0.005399 -0.006769 0.007086 0.000054 12 C 0.367100 0.685004 -0.035264 -0.024698 13 H 0.610144 -0.047487 0.006119 -0.008202 14 C -0.047487 5.007042 0.368721 0.365375 15 H 0.006119 0.368721 0.574892 -0.043782 16 H -0.008202 0.365375 -0.043782 0.568456 Mulliken charges: 1 1 C -0.340453 2 H 0.134211 3 H 0.138248 4 C -0.041873 5 H 0.123965 6 C -0.301899 7 H 0.150031 8 H 0.137781 9 C -0.301906 10 H 0.150014 11 H 0.137786 12 C -0.041888 13 H 0.123973 14 C -0.340448 15 H 0.134211 16 H 0.138247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067994 4 C 0.082092 6 C -0.014087 9 C -0.014105 12 C 0.082085 14 C -0.067991 APT charges: 1 1 C -0.106860 2 H 0.017970 3 H 0.013824 4 C 0.069870 5 H -0.013633 6 C 0.103756 7 H -0.043758 8 H -0.041167 9 C 0.103746 10 H -0.043759 11 H -0.041175 12 C 0.069857 13 H -0.013611 14 C -0.106851 15 H 0.017964 16 H 0.013828 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075066 4 C 0.056237 6 C 0.018831 9 C 0.018812 12 C 0.056246 14 C -0.075059 Electronic spatial extent (au): = 926.3325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3822 YY= -35.8017 ZZ= -40.5335 XY= -0.1564 XZ= -1.1389 YZ= -0.4398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1430 YY= 2.4374 ZZ= -2.2944 XY= -0.1564 XZ= -1.1389 YZ= -0.4398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0057 YYY= -0.0004 ZZZ= 0.0010 XYY= 0.0003 XXY= -0.0004 XXZ= -0.0055 XZZ= 0.0026 YZZ= 0.0005 YYZ= 0.0008 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5985 YYYY= -100.4498 ZZZZ= -83.7344 XXXY= -8.2878 XXXZ= -27.2618 YYYX= 1.2012 YYYZ= -0.9560 ZZZX= 0.3486 ZZZY= -0.9014 XXYY= -187.1187 XXZZ= -215.9313 YYZZ= -33.4046 XXYZ= -0.2152 YYXZ= -0.4421 ZZXY= -0.0965 N-N= 2.114824671985D+02 E-N=-9.649316256399D+02 KE= 2.322230982393D+02 Exact polarizability: 93.186 7.738 58.611 -10.098 -2.606 38.070 Approx polarizability: 117.305 18.326 87.024 -17.261 -6.651 54.743 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 --- -0.0007 -0.0005 0.0007 1.9385 2.7787 9.4643 Low frequencies --- 73.8408 80.7146 120.9319 Diagonal vibrational polarizability: 1.5859370 0.9518083 3.7874632 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 -- 73.8407 80.7146 120.9317 Red. masses -- 2.7065 2.6824 2.4750 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0177 0.1199 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.04 0.18 -0.03 -0.13 0.01 -0.10 2 1 0.10 0.04 0.45 -0.19 0.19 0.09 -0.23 0.01 -0.27 3 1 0.07 0.04 0.25 0.02 0.32 -0.13 -0.11 0.06 -0.13 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.03 0.13 5 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 0.06 -0.02 0.29 6 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.07 -0.06 -0.08 0.11 7 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 -0.19 -0.25 0.02 8 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 -0.06 -0.08 0.29 9 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.07 0.06 0.08 -0.11 10 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 0.19 0.25 -0.02 11 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.16 0.06 0.08 -0.29 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.03 -0.13 13 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 -0.06 0.02 -0.29 14 6 0.05 0.03 0.21 -0.04 0.18 -0.03 0.13 -0.01 0.10 15 1 0.10 0.04 0.45 -0.19 0.19 0.09 0.23 -0.01 0.27 16 1 0.07 0.04 0.25 0.02 0.32 -0.13 0.11 -0.06 0.13 4 5 6 A A A Frequencies -- 220.5149 348.9080 394.7752 Red. masses -- 1.7674 2.4937 1.9837 Frc consts -- 0.0506 0.1789 0.1822 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 2 1 -0.17 0.04 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 3 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 4 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 6 6 -0.02 -0.05 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 7 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 8 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 9 6 -0.02 -0.05 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 10 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 11 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 12 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 14 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 15 1 -0.17 0.04 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 16 1 0.08 0.12 0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 7 8 9 A A A Frequencies -- 462.3784 625.8475 669.4884 Red. masses -- 1.9624 1.5557 1.4830 Frc consts -- 0.2472 0.3590 0.3916 IR Inten -- 2.9011 0.0000 19.9690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 2 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 3 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 4 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 5 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 6 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 7 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 8 1 0.30 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.20 9 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 10 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 11 1 0.30 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.20 12 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 13 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 0.21 14 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 15 1 -0.33 0.04 0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 16 1 0.00 0.26 -0.11 0.05 -0.05 0.49 0.13 0.05 0.47 10 11 12 A A A Frequencies -- 788.2358 938.3109 938.5646 Red. masses -- 1.2181 2.0534 1.3492 Frc consts -- 0.4459 1.0652 0.7003 IR Inten -- 4.0630 8.4747 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.02 0.11 2 1 -0.10 -0.01 0.05 0.32 0.02 0.12 -0.01 -0.01 -0.46 3 1 0.00 0.06 -0.10 -0.26 -0.34 0.26 -0.21 -0.12 -0.46 4 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 5 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 6 6 0.04 0.05 -0.06 0.14 -0.06 -0.04 0.01 -0.03 -0.02 7 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 8 1 0.05 0.06 0.45 0.18 -0.07 -0.04 0.05 -0.03 -0.04 9 6 0.04 0.05 -0.06 0.14 -0.06 -0.04 -0.01 0.03 0.02 10 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 -0.02 -0.01 0.01 11 1 0.05 0.06 0.45 0.18 -0.07 -0.04 -0.05 0.04 0.04 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 14 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.02 -0.11 15 1 -0.10 -0.01 0.05 0.32 0.02 0.13 0.01 0.01 0.46 16 1 0.00 0.06 -0.10 -0.26 -0.34 0.27 0.21 0.13 0.45 13 14 15 A A A Frequencies -- 940.0485 941.8481 1002.5341 Red. masses -- 1.3992 1.4220 1.8465 Frc consts -- 0.7285 0.7432 1.0934 IR Inten -- 65.2111 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 0.06 -0.05 0.03 0.06 0.01 0.00 2 1 0.04 0.02 0.47 -0.39 -0.03 -0.07 -0.02 0.00 -0.24 3 1 0.21 0.12 0.44 0.21 0.31 -0.19 0.14 0.07 0.15 4 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.05 5 1 -0.02 -0.02 -0.01 -0.23 -0.02 0.07 0.14 -0.06 -0.21 6 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 7 1 -0.06 0.02 0.00 0.03 -0.10 0.00 -0.38 0.30 0.09 8 1 -0.05 0.02 0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 9 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 10 1 -0.06 0.02 0.00 -0.03 0.11 0.00 0.38 -0.31 -0.09 11 1 -0.05 0.02 0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 12 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.05 0.05 13 1 -0.02 -0.02 -0.01 0.23 0.02 -0.07 -0.14 0.06 0.21 14 6 0.00 -0.02 -0.12 -0.06 0.05 -0.03 -0.06 -0.01 0.00 15 1 0.04 0.02 0.47 0.38 0.03 0.07 0.02 0.00 0.24 16 1 0.21 0.12 0.44 -0.21 -0.31 0.19 -0.14 -0.07 -0.15 16 17 18 A A A Frequencies -- 1033.8616 1035.8572 1042.7243 Red. masses -- 2.4776 1.0883 1.3265 Frc consts -- 1.5603 0.6880 0.8498 IR Inten -- 0.0001 19.6537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 2 1 0.02 0.00 -0.27 -0.01 -0.01 -0.34 0.10 0.02 0.27 3 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 4 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 5 1 -0.04 0.00 -0.23 -0.05 -0.04 -0.54 0.20 0.02 0.55 6 6 0.15 0.06 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 7 1 0.15 0.17 0.22 -0.11 0.05 -0.01 -0.03 0.09 0.08 8 1 0.34 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 9 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 -0.15 -0.17 -0.22 -0.11 0.05 -0.01 0.03 -0.09 -0.08 11 1 -0.34 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 1 0.04 0.00 0.23 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 14 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.02 0.00 0.27 -0.02 -0.01 -0.34 -0.10 -0.02 -0.27 16 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 19 20 21 A A A Frequencies -- 1068.0558 1203.3147 1251.1807 Red. masses -- 1.3457 2.0961 1.4138 Frc consts -- 0.9045 1.7882 1.3040 IR Inten -- 9.5931 0.0000 0.6563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 1 0.29 0.04 0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.01 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 5 1 0.40 -0.07 0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 6 6 -0.06 0.04 0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 7 1 -0.30 0.06 -0.05 0.07 0.15 0.11 0.44 -0.11 0.07 8 1 0.27 0.00 0.12 0.24 -0.17 -0.25 -0.43 0.11 0.03 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 10 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 0.44 -0.11 0.07 11 1 0.27 0.00 0.12 -0.24 0.17 0.25 -0.43 0.11 0.03 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 13 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.01 22 23 24 A A A Frequencies -- 1289.1266 1323.7896 1338.9838 Red. masses -- 1.2798 1.1072 1.2595 Frc consts -- 1.2531 1.1432 1.3304 IR Inten -- 6.4318 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 2 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 3 1 0.05 0.07 -0.07 0.04 0.06 -0.01 -0.03 -0.02 0.01 4 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 5 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 -0.53 -0.07 0.13 6 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 7 1 0.45 -0.03 0.12 -0.45 -0.03 -0.19 0.17 0.03 0.10 8 1 0.44 -0.05 0.14 0.36 -0.01 0.16 -0.23 -0.02 -0.14 9 6 -0.08 0.00 -0.04 -0.02 -0.02 0.03 0.01 0.04 -0.02 10 1 0.45 -0.03 0.12 0.44 0.03 0.19 -0.17 -0.03 -0.10 11 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 0.23 0.02 0.14 12 6 -0.01 0.03 0.03 0.02 0.01 0.01 -0.02 0.06 0.00 13 1 0.18 0.03 -0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 14 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.07 0.01 15 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 16 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 0.03 0.02 -0.01 25 26 27 A A A Frequencies -- 1342.9615 1383.8251 1473.9073 Red. masses -- 1.2418 1.4076 1.1807 Frc consts -- 1.3195 1.5882 1.5112 IR Inten -- 1.3977 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 2 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 3 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 4 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 5 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 -0.13 0.03 -0.02 0.03 0.01 0.01 7 1 -0.07 0.00 -0.03 0.42 0.01 0.14 0.01 -0.17 -0.05 8 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 -0.09 0.01 -0.19 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 -0.01 0.17 0.05 11 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 0.09 -0.01 0.19 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 15 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 28 29 30 A A A Frequencies -- 1476.4512 1508.9107 1523.5060 Red. masses -- 1.1822 1.1106 1.1070 Frc consts -- 1.5184 1.4899 1.5138 IR Inten -- 1.4951 0.0000 5.6319 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 3 1 -0.23 -0.42 0.08 -0.07 -0.13 0.03 0.04 0.08 -0.02 4 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 6 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 7 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 8 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 9 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 10 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 31 32 33 A A A Frequencies -- 1731.1552 1734.3893 3021.4739 Red. masses -- 4.4479 4.4982 1.0618 Frc consts -- 7.8537 7.9722 5.7110 IR Inten -- 0.0014 18.1330 0.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.07 -0.22 -0.12 0.06 0.00 0.00 0.00 2 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 3 1 0.02 -0.33 0.00 -0.02 0.31 -0.01 0.00 0.00 0.00 4 6 -0.27 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 5 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 7 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 8 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 9 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 10 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.57 11 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 14 6 -0.22 -0.12 0.06 -0.23 -0.12 0.07 0.00 0.00 0.00 15 1 0.31 -0.17 -0.07 0.31 -0.18 -0.07 0.00 0.01 0.00 16 1 -0.02 0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.0309 3059.9749 3080.0030 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7442 6.0596 6.1628 IR Inten -- 53.4831 0.0006 35.7008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.17 -0.15 0.54 -0.09 -0.07 0.29 0.11 0.08 -0.34 8 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 -0.17 -0.16 0.55 0.09 0.07 -0.29 0.11 0.09 -0.35 11 1 0.04 0.38 -0.02 0.06 0.62 -0.01 0.06 0.58 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3135.0955 3136.1908 3154.8935 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2744 6.2787 6.2524 IR Inten -- 0.0501 56.1412 14.7244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 2 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.57 -0.03 3 1 0.14 -0.09 -0.03 0.13 -0.08 -0.03 0.35 -0.22 -0.08 4 6 0.00 -0.06 0.00 0.00 -0.05 0.00 0.01 0.02 0.00 5 1 -0.01 0.69 -0.03 -0.01 0.65 -0.03 0.00 -0.17 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 11 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 1 0.01 -0.65 0.03 -0.01 0.69 -0.03 0.00 -0.16 0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.53 -0.03 16 1 -0.14 0.08 0.03 0.14 -0.09 -0.03 0.33 -0.20 -0.08 40 41 42 A A A Frequencies -- 3155.1512 3233.2282 3233.2554 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2550 6.8706 6.8708 IR Inten -- 0.0228 0.0009 45.4357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 0.01 0.53 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 3 1 0.33 -0.20 -0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.16 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.57 0.03 -0.02 -0.43 0.02 -0.02 -0.42 0.02 16 1 -0.35 0.21 0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 110.859151352.202201373.21599 X 0.99998 0.00351 -0.00544 Y -0.00345 0.99993 0.01114 Z 0.00548 -0.01112 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78130 0.06405 0.06307 Rotational constants (GHZ): 16.27959 1.33467 1.31424 Zero-point vibrational energy 374127.5 (Joules/Mol) 89.41863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.24 116.13 173.99 317.27 502.00 (Kelvin) 567.99 665.26 900.45 963.24 1134.09 1350.02 1350.38 1352.52 1355.11 1442.42 1487.49 1490.37 1500.25 1536.69 1731.30 1800.17 1854.76 1904.64 1926.50 1932.22 1991.01 2120.62 2124.28 2170.98 2191.98 2490.74 2495.40 4347.22 4360.97 4402.62 4431.43 4510.70 4512.27 4539.18 4539.55 4651.89 4651.93 Zero-point correction= 0.142498 (Hartree/Particle) Thermal correction to Energy= 0.149846 Thermal correction to Enthalpy= 0.150790 Thermal correction to Gibbs Free Energy= 0.110914 Sum of electronic and zero-point Energies= -234.469214 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.458 83.927 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.496 17.974 Vibration 1 0.599 1.966 4.048 Vibration 2 0.600 1.962 3.873 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.962348D-51 -51.016668 -117.470219 Total V=0 0.336947D+15 14.527562 33.450948 Vib (Bot) 0.202727D-63 -63.693088 -146.658755 Vib (Bot) 1 0.279158D+01 0.445851 1.026609 Vib (Bot) 2 0.255122D+01 0.406748 0.936572 Vib (Bot) 3 0.168949D+01 0.227756 0.524428 Vib (Bot) 4 0.896815D+00 -0.047297 -0.108906 Vib (Bot) 5 0.529166D+00 -0.276408 -0.636453 Vib (Bot) 6 0.453208D+00 -0.343702 -0.791404 Vib (Bot) 7 0.367130D+00 -0.435180 -1.002039 Vib (V=0) 0.709810D+02 1.851142 4.262412 Vib (V=0) 1 0.333601D+01 0.523227 1.204775 Vib (V=0) 2 0.309975D+01 0.491327 1.131323 Vib (V=0) 3 0.226193D+01 0.354478 0.816217 Vib (V=0) 4 0.152678D+01 0.183776 0.423161 Vib (V=0) 5 0.122802D+01 0.089206 0.205405 Vib (V=0) 6 0.117483D+01 0.069976 0.161125 Vib (V=0) 7 0.112031D+01 0.049338 0.113606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162414D+06 5.210622 11.997902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021105 0.000002258 -0.000037580 2 1 0.000001114 -0.000008823 0.000004296 3 1 -0.000006527 0.000009606 0.000006081 4 6 -0.000009584 -0.000009005 0.000036982 5 1 0.000004035 -0.000003235 -0.000011209 6 6 -0.000068597 0.000007568 0.000005583 7 1 0.000014677 0.000002876 -0.000004505 8 1 0.000010802 -0.000007911 0.000011557 9 6 0.000092520 0.000006590 0.000019072 10 1 -0.000025733 0.000012430 0.000009886 11 1 -0.000015968 -0.000014632 -0.000014672 12 6 -0.000025401 0.000006283 -0.000054811 13 1 -0.000000881 -0.000001959 0.000012668 14 6 0.000003506 0.000001826 0.000025246 15 1 -0.000002764 -0.000000955 -0.000005219 16 1 0.000007697 -0.000002918 -0.000003374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092520 RMS 0.000022529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030396 RMS 0.000011066 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00224 0.00233 0.00281 0.01867 0.01877 Eigenvalues --- 0.03148 0.03173 0.03852 0.03908 0.03983 Eigenvalues --- 0.04391 0.04518 0.04520 0.07899 0.07979 Eigenvalues --- 0.10109 0.10853 0.10914 0.11376 0.11515 Eigenvalues --- 0.12497 0.13305 0.14139 0.15538 0.16970 Eigenvalues --- 0.17184 0.20669 0.26682 0.30585 0.31574 Eigenvalues --- 0.32724 0.32860 0.33615 0.33959 0.34956 Eigenvalues --- 0.34973 0.35851 0.35858 0.36350 0.36357 Eigenvalues --- 0.64221 0.64253 Angle between quadratic step and forces= 64.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044066 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R2 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R3 2.51999 -0.00003 0.00000 -0.00005 -0.00005 2.51994 R4 2.06331 0.00001 0.00000 0.00003 0.00003 2.06334 R5 2.84265 -0.00001 0.00000 -0.00007 -0.00007 2.84257 R6 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R7 2.07482 0.00001 0.00000 0.00003 0.00003 2.07485 R8 2.92542 0.00003 0.00000 0.00021 0.00021 2.92563 R9 2.07809 0.00002 0.00000 0.00005 0.00005 2.07814 R10 2.07479 0.00002 0.00000 0.00005 0.00005 2.07485 R11 2.84272 -0.00002 0.00000 -0.00015 -0.00015 2.84257 R12 2.06330 0.00001 0.00000 0.00004 0.00004 2.06334 R13 2.51995 0.00000 0.00000 -0.00001 -0.00001 2.51994 R14 2.05697 0.00001 0.00000 0.00002 0.00002 2.05700 R15 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 A1 2.03286 0.00000 0.00000 -0.00005 -0.00005 2.03282 A2 2.12338 -0.00001 0.00000 -0.00008 -0.00008 2.12330 A3 2.12693 0.00001 0.00000 0.00013 0.00013 2.12706 A4 2.07659 0.00000 0.00000 0.00005 0.00005 2.07664 A5 2.18683 0.00001 0.00000 0.00004 0.00004 2.18687 A6 2.01970 -0.00001 0.00000 -0.00010 -0.00010 2.01960 A7 1.91586 0.00001 0.00000 0.00013 0.00013 1.91599 A8 1.91523 0.00001 0.00000 0.00020 0.00020 1.91543 A9 1.96655 -0.00001 0.00000 -0.00017 -0.00017 1.96638 A10 1.86151 0.00000 0.00000 -0.00001 -0.00001 1.86150 A11 1.88855 -0.00001 0.00000 -0.00018 -0.00018 1.88837 A12 1.91302 0.00000 0.00000 0.00003 0.00003 1.91306 A13 1.88856 -0.00002 0.00000 -0.00019 -0.00019 1.88837 A14 1.91334 -0.00002 0.00000 -0.00028 -0.00028 1.91306 A15 1.96628 0.00002 0.00000 0.00010 0.00010 1.96638 A16 1.86145 0.00001 0.00000 0.00005 0.00005 1.86150 A17 1.91578 0.00001 0.00000 0.00022 0.00022 1.91599 A18 1.91533 0.00000 0.00000 0.00010 0.00010 1.91543 A19 2.01967 -0.00001 0.00000 -0.00007 -0.00007 2.01960 A20 2.18675 0.00002 0.00000 0.00012 0.00012 2.18687 A21 2.07669 -0.00001 0.00000 -0.00005 -0.00005 2.07664 A22 2.12334 -0.00001 0.00000 -0.00004 -0.00004 2.12330 A23 2.12699 0.00001 0.00000 0.00006 0.00006 2.12706 A24 2.03284 0.00000 0.00000 -0.00002 -0.00002 2.03282 D1 -3.14003 0.00000 0.00000 -0.00011 -0.00011 -3.14014 D2 -0.01177 -0.00001 0.00000 -0.00053 -0.00053 -0.01230 D3 0.00661 0.00000 0.00000 -0.00001 -0.00001 0.00661 D4 3.13488 -0.00001 0.00000 -0.00043 -0.00043 3.13444 D5 2.10679 0.00001 0.00000 0.00104 0.00104 2.10783 D6 0.06637 0.00000 0.00000 0.00086 0.00086 0.06723 D7 -2.07043 0.00000 0.00000 0.00079 0.00079 -2.06965 D8 -1.04775 0.00001 0.00000 0.00063 0.00063 -1.04712 D9 -3.08816 0.00000 0.00000 0.00045 0.00045 -3.08771 D10 1.05821 -0.00001 0.00000 0.00038 0.00038 1.05859 D11 1.02005 0.00000 0.00000 0.00007 0.00007 1.02012 D12 -1.00364 0.00001 0.00000 0.00026 0.00026 -1.00338 D13 3.14132 0.00001 0.00000 0.00027 0.00027 3.14159 D14 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D15 1.11789 0.00001 0.00000 0.00020 0.00020 1.11809 D16 -1.02032 0.00001 0.00000 0.00020 0.00020 -1.02012 D17 -1.11800 -0.00001 0.00000 -0.00010 -0.00010 -1.11809 D18 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D19 1.00328 0.00000 0.00000 0.00010 0.00010 1.00338 D20 -1.05855 0.00000 0.00000 -0.00005 -0.00005 -1.05859 D21 2.06984 0.00000 0.00000 -0.00019 -0.00019 2.06965 D22 1.04720 -0.00001 0.00000 -0.00008 -0.00008 1.04712 D23 -2.10760 -0.00001 0.00000 -0.00022 -0.00022 -2.10783 D24 3.08755 0.00001 0.00000 0.00017 0.00017 3.08772 D25 -0.06726 0.00001 0.00000 0.00002 0.00002 -0.06723 D26 0.01221 0.00000 0.00000 0.00008 0.00008 0.01230 D27 -3.13454 0.00000 0.00000 0.00010 0.00010 -3.13444 D28 3.14020 0.00000 0.00000 -0.00007 -0.00007 3.14014 D29 -0.00655 0.00000 0.00000 -0.00005 -0.00005 -0.00661 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-4.134766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5043 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0979 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5043 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4745 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.661 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9796 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.296 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7203 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7707 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6749 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6569 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2057 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6082 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.2066 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.626 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6594 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6531 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7659 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7405 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7188 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2913 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9857 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6587 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8676 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9104 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.6741 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.379 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.6152 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 120.71 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 3.8028 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.6272 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -60.0315 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -176.9388 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6312 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4447 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.5046 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9846 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9999 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0506 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.4602 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0564 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0057 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.4835 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6502 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.593 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0001 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7567 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.9033 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8534 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6998 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5959 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9204 -DE/DX = 0.0 ! ! 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 17:33:56 2016.