Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105733/Gau-1780.inp" -scrdir="/home/scan-user-1/run/105733/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1781. 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: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8793806.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=101,11=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=2,6=9,38=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; --------------------------------- [P(CH3)4]+ optimisation+frequency --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.00002 -0.00001 0.00001 C -0.84618 -1.05919 1.2089 H -0.35941 -0.9739 2.18418 H -1.89159 -0.7537 1.30466 H -0.8083 -2.10178 0.88186 C -0.07206 1.72832 0.55411 H 0.41768 1.82864 1.52647 H 0.43564 2.3728 -0.16858 H -1.11387 2.04719 0.64545 C 1.73515 -0.51657 -0.14788 H 1.78721 -1.5566 -0.48107 H 2.25176 0.11645 -0.87437 H 2.23432 -0.42748 0.82077 C -0.81694 -0.15254 -1.61514 H -1.86254 0.15665 -1.53448 H -0.31331 0.4825 -2.34894 H -0.77778 -1.19067 -1.95595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 estimate D2E/DX2 ! ! R2 R(1,6) 1.8164 estimate D2E/DX2 ! ! R3 R(1,10) 1.8164 estimate D2E/DX2 ! ! R4 R(1,14) 1.8164 estimate D2E/DX2 ! ! R5 R(2,3) 1.0933 estimate D2E/DX2 ! ! R6 R(2,4) 1.0933 estimate D2E/DX2 ! ! R7 R(2,5) 1.0933 estimate D2E/DX2 ! ! R8 R(6,7) 1.0933 estimate D2E/DX2 ! ! R9 R(6,8) 1.0933 estimate D2E/DX2 ! ! R10 R(6,9) 1.0933 estimate D2E/DX2 ! ! R11 R(10,11) 1.0933 estimate D2E/DX2 ! ! R12 R(10,12) 1.0933 estimate D2E/DX2 ! ! R13 R(10,13) 1.0933 estimate D2E/DX2 ! ! R14 R(14,15) 1.0933 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 estimate D2E/DX2 ! ! R16 R(14,17) 1.0933 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.471 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4734 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4692 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4714 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4695 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4728 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9242 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.926 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.9277 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.0123 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.0134 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.0124 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.9272 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.9263 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.9258 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.012 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.0119 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0126 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.9266 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.926 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.927 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.0115 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.0118 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.013 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.9241 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.9279 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.9257 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.0125 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.012 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.0136 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0689 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.9296 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.9303 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9325 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.931 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0683 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.9346 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0669 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.9337 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9891 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9893 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0106 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0135 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9867 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9868 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9855 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0143 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9857 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9905 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9895 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0094 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9917 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0093 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9917 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0093 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9897 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9908 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9922 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9921 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0057 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0052 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9946 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9969 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9946 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0055 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9967 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000020 -0.000012 0.000005 2 6 0 -0.846176 -1.059193 1.208899 3 1 0 -0.359406 -0.973900 2.184176 4 1 0 -1.891588 -0.753701 1.304663 5 1 0 -0.808295 -2.101783 0.881856 6 6 0 -0.072061 1.728323 0.554110 7 1 0 0.417682 1.828639 1.526466 8 1 0 0.435635 2.372801 -0.168577 9 1 0 -1.113868 2.047192 0.645451 10 6 0 1.735152 -0.516573 -0.147879 11 1 0 1.787214 -1.556601 -0.481066 12 1 0 2.251762 0.116448 -0.874369 13 1 0 2.234324 -0.427480 0.820766 14 6 0 -0.816936 -0.152544 -1.615140 15 1 0 -1.862538 0.156650 -1.534477 16 1 0 -0.313312 0.482504 -2.348939 17 1 0 -0.777777 -1.190666 -1.955953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816408 0.000000 3 H 2.418315 1.093337 0.000000 4 H 2.418338 1.093335 1.780341 0.000000 5 H 2.418362 1.093337 1.780354 1.780341 0.000000 6 C 1.816417 2.966184 3.168863 3.167720 3.913971 7 H 2.418365 3.168242 2.981723 3.471369 4.167344 8 H 2.418351 3.913957 4.167487 4.166703 4.761583 9 H 2.418345 3.168400 3.473310 2.980673 4.166924 10 C 1.816422 2.966233 3.167776 3.913994 3.168969 11 H 2.418359 3.168302 3.471460 4.167381 2.981853 12 H 2.418354 3.913995 4.166744 4.761585 4.167592 13 H 2.418366 3.168468 2.980754 4.166980 3.473407 14 C 1.816419 2.966153 3.913919 3.168835 3.167743 15 H 2.418326 3.168182 4.167245 2.981660 3.471399 16 H 2.418375 3.913947 4.761551 4.167489 4.166723 17 H 2.418346 3.168320 4.166856 3.473202 2.980642 6 7 8 9 10 6 C 0.000000 7 H 1.093338 0.000000 8 H 1.093336 1.780339 0.000000 9 H 1.093335 1.780337 1.780343 0.000000 10 C 2.966204 3.168466 3.168226 3.913972 0.000000 11 H 3.913977 4.167212 4.167087 4.761580 1.093335 12 H 3.168414 3.472673 2.981206 4.167144 1.093339 13 H 3.168281 2.981321 3.472125 4.167148 1.093336 14 C 2.966167 3.913957 3.168414 3.168166 2.966231 15 H 3.168305 4.167052 3.472551 2.981064 3.913982 16 H 3.168274 4.167157 2.981295 3.472105 3.168442 17 H 3.913943 4.761572 4.167179 4.167011 3.168335 11 12 13 14 15 11 H 0.000000 12 H 1.780333 0.000000 13 H 1.780334 1.780350 0.000000 14 C 3.168453 3.168281 3.914002 0.000000 15 H 4.167205 4.167112 4.761581 1.093339 0.000000 16 H 3.472623 2.981268 4.167199 1.093336 1.780346 17 H 2.981338 3.472244 4.167178 1.093336 1.780340 16 17 16 H 0.000000 17 H 1.780355 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 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 15 0 0.000020 0.000012 -0.000005 2 6 0 -0.848983 1.052338 -1.212911 3 1 0 -0.361284 0.965510 -2.187588 4 1 0 -1.893286 0.742973 -1.308349 5 1 0 -0.814869 2.096116 -0.889262 6 6 0 -0.065810 -1.730364 -0.548488 7 1 0 0.424911 -1.832195 -1.520194 8 1 0 0.443603 -2.370738 0.176635 9 1 0 -1.106464 -2.053079 -0.639457 10 6 0 1.733285 0.522965 0.147307 11 1 0 1.781585 1.564250 0.477117 12 1 0 2.251570 -0.105909 0.876202 13 1 0 2.233394 0.432401 -0.820718 14 6 0 -0.818513 0.155048 1.614103 15 1 0 -1.863003 -0.157970 1.533778 16 1 0 -0.313212 -0.475873 2.350305 17 1 0 -0.783114 1.194409 1.951537 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089664 3.3088833 3.3088513 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6749045761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827010192 A.U. after 11 cycles NFock= 11 Conv=0.99D-09 -V/T= 2.0060 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11004 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00637 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43578 0.43578 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46738 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71102 0.71617 0.71619 0.71619 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81612 0.81612 1.09567 Alpha virt. eigenvalues -- 1.09569 1.09569 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23842 1.30725 1.30725 1.50577 1.50578 Alpha virt. eigenvalues -- 1.50582 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87425 1.87426 1.87999 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93264 1.93264 1.93264 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14680 2.14680 2.14681 Alpha virt. eigenvalues -- 2.19106 2.19107 2.19107 2.19406 2.19406 Alpha virt. eigenvalues -- 2.41956 2.47499 2.47499 2.47500 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67379 2.95815 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22451 3.22451 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25149 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150698 0.345274 -0.021439 -0.021434 -0.021436 0.345270 2 C 0.345274 5.135760 0.377507 0.377507 0.377508 -0.032263 3 H -0.021439 0.377507 0.484068 -0.016359 -0.016358 -0.001791 4 H -0.021434 0.377507 -0.016359 0.484063 -0.016359 -0.001798 5 H -0.021436 0.377508 -0.016358 -0.016359 0.484060 0.001668 6 C 0.345270 -0.032263 -0.001791 -0.001798 0.001668 5.135768 7 H -0.021438 -0.001794 0.000784 -0.000138 0.000006 0.377509 8 H -0.021435 0.001668 0.000006 0.000006 -0.000029 0.377508 9 H -0.021432 -0.001796 -0.000137 0.000786 0.000006 0.377505 10 C 0.345272 -0.032260 -0.001798 0.001668 -0.001791 -0.032263 11 H -0.021437 -0.001794 -0.000138 0.000006 0.000784 0.001668 12 H -0.021434 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021433 -0.001795 0.000786 0.000006 -0.000137 -0.001795 14 C 0.345272 -0.032266 0.001668 -0.001792 -0.001798 -0.032265 15 H -0.021436 -0.001794 0.000006 0.000784 -0.000138 -0.001795 16 H -0.021436 0.001668 -0.000029 0.000006 0.000006 -0.001794 17 H -0.021435 -0.001796 0.000006 -0.000137 0.000786 0.001668 7 8 9 10 11 12 1 P -0.021438 -0.021435 -0.021432 0.345272 -0.021437 -0.021434 2 C -0.001794 0.001668 -0.001796 -0.032260 -0.001794 0.001668 3 H 0.000784 0.000006 -0.000137 -0.001798 -0.000138 0.000006 4 H -0.000138 0.000006 0.000786 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001791 0.000784 0.000006 6 C 0.377509 0.377508 0.377505 -0.032263 0.001668 -0.001795 7 H 0.484067 -0.016359 -0.016360 -0.001794 0.000006 -0.000137 8 H -0.016359 0.484063 -0.016359 -0.001795 0.000006 0.000785 9 H -0.016360 -0.016359 0.484067 0.001668 -0.000029 0.000006 10 C -0.001794 -0.001795 0.001668 5.135764 0.377508 0.377506 11 H 0.000006 0.000006 -0.000029 0.377508 0.484064 -0.016360 12 H -0.000137 0.000785 0.000006 0.377506 -0.016360 0.484062 13 H 0.000785 -0.000137 0.000006 0.377506 -0.016360 -0.016359 14 C 0.001668 -0.001794 -0.001796 -0.032260 -0.001794 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021433 0.345272 -0.021436 -0.021436 -0.021435 2 C -0.001795 -0.032266 -0.001794 0.001668 -0.001796 3 H 0.000786 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001792 0.000784 0.000006 -0.000137 5 H -0.000137 -0.001798 -0.000138 0.000006 0.000786 6 C -0.001795 -0.032265 -0.001795 -0.001794 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001794 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001796 0.000785 -0.000137 0.000006 10 C 0.377506 -0.032260 0.001668 -0.001795 -0.001795 11 H -0.016360 -0.001794 0.000006 -0.000137 0.000785 12 H -0.016359 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484061 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135762 0.377506 0.377508 0.377507 15 H -0.000029 0.377506 0.484070 -0.016359 -0.016360 16 H 0.000006 0.377508 -0.016359 0.484062 -0.016358 17 H 0.000006 0.377507 -0.016360 -0.016358 0.484067 Mulliken charges: 1 1 P 0.725439 2 C -0.511002 3 H 0.193213 4 H 0.193216 5 H 0.193217 6 C -0.511004 7 H 0.193213 8 H 0.193214 9 H 0.193212 10 C -0.511009 11 H 0.193217 12 H 0.193218 13 H 0.193217 14 C -0.510999 15 H 0.193212 16 H 0.193215 17 H 0.193212 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725439 2 C 0.068643 6 C 0.068636 10 C 0.068643 14 C 0.068640 Electronic spatial extent (au): = 603.1278 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2639 YY= -31.2644 ZZ= -31.2646 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= -0.0001 ZZ= -0.0003 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7414 YYY= -1.6630 ZZZ= 0.9716 XYY= -0.2952 XXY= 1.0425 XXZ= 0.2769 XZZ= -1.4452 YZZ= 0.6209 YYZ= -1.2486 XYZ= 0.4072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.2726 YYYY= -233.5918 ZZZZ= -236.5822 XXXY= 4.8818 XXXZ= 1.5295 YYYX= -0.9934 YYYZ= 3.5618 ZZZX= -4.6733 ZZZY= -2.2989 XXYY= -82.1980 XXZZ= -79.2052 YYZZ= -79.8754 XXYZ= -1.2628 YYXZ= 3.1446 ZZXY= -3.8884 N-N= 2.626749045761D+02 E-N=-1.693566463924D+03 KE= 4.978534071117D+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 15 -0.000007659 0.000004836 -0.000006544 2 6 0.000001518 -0.000006520 0.000010391 3 1 -0.000019165 -0.000004624 -0.000023535 4 1 0.000027691 -0.000010676 -0.000002745 5 1 0.000000676 0.000028535 0.000012688 6 6 0.000001488 0.000009182 0.000004713 7 1 -0.000012451 -0.000004581 -0.000029813 8 1 -0.000014362 -0.000015068 0.000022318 9 1 0.000026753 -0.000004403 -0.000001765 10 6 0.000008860 -0.000003963 -0.000002846 11 1 -0.000002122 0.000029306 0.000008387 12 1 -0.000011183 -0.000020032 0.000021136 13 1 -0.000008749 -0.000003392 -0.000027212 14 6 -0.000002893 -0.000002847 -0.000004970 15 1 0.000031874 -0.000005738 -0.000003098 16 1 -0.000015664 -0.000019453 0.000020047 17 1 -0.000004613 0.000029438 0.000002849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031874 RMS 0.000015202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032869 RMS 0.000012317 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.00947 0.00947 0.00947 0.05320 Eigenvalues --- 0.05320 0.05321 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06102 0.06102 0.06103 0.06103 Eigenvalues --- 0.14691 0.14692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24865 Eigenvalues --- 0.24865 0.24865 0.24866 0.34430 0.34430 Eigenvalues --- 0.34430 0.34430 0.34430 0.34430 0.34430 Eigenvalues --- 0.34430 0.34430 0.34430 0.34430 0.34430 RFO step: Lambda=-4.29819469D-08 EMin= 9.47023866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009532 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43251 -0.00001 0.00000 -0.00004 -0.00004 3.43247 R2 3.43253 -0.00002 0.00000 -0.00006 -0.00006 3.43247 R3 3.43254 -0.00001 0.00000 -0.00005 -0.00005 3.43249 R4 3.43253 -0.00002 0.00000 -0.00007 -0.00007 3.43246 R5 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R6 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R7 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R8 2.06611 -0.00003 0.00000 -0.00010 -0.00010 2.06601 R9 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R10 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06603 R11 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R12 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R13 2.06611 -0.00003 0.00000 -0.00008 -0.00008 2.06602 R14 2.06611 -0.00003 0.00000 -0.00010 -0.00010 2.06602 R15 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R16 2.06611 -0.00003 0.00000 -0.00008 -0.00008 2.06602 A1 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91067 0.00000 0.00000 -0.00003 -0.00003 1.91065 A3 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A4 1.91064 0.00000 0.00000 0.00001 0.00001 1.91064 A5 1.91060 0.00000 0.00000 0.00000 0.00000 1.91061 A6 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A7 1.91854 0.00001 0.00000 0.00006 0.00006 1.91860 A8 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A9 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A10 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90260 A11 1.90264 0.00000 0.00000 -0.00003 -0.00003 1.90262 A12 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A13 1.91859 0.00000 0.00000 -0.00003 -0.00003 1.91856 A14 1.91858 0.00000 0.00000 0.00003 0.00003 1.91860 A15 1.91857 0.00000 0.00000 0.00003 0.00003 1.91860 A16 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A17 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A18 1.90263 0.00000 0.00000 -0.00002 -0.00002 1.90261 A19 1.91858 0.00000 0.00000 -0.00002 -0.00002 1.91856 A20 1.91857 0.00000 0.00000 0.00003 0.00003 1.91860 A21 1.91859 0.00001 0.00000 0.00004 0.00004 1.91863 A22 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90259 A23 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A24 1.90264 0.00000 0.00000 -0.00003 -0.00003 1.90261 A25 1.91854 0.00000 0.00000 -0.00001 -0.00001 1.91853 A26 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91860 A27 1.91857 0.00001 0.00000 0.00008 0.00008 1.91864 A28 1.90263 0.00000 0.00000 -0.00003 -0.00003 1.90260 A29 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A30 1.90265 -0.00001 0.00000 -0.00003 -0.00003 1.90262 D1 -1.04840 0.00000 0.00000 0.00021 0.00021 -1.04819 D2 1.04597 0.00000 0.00000 0.00021 0.00021 1.04618 D3 3.14038 0.00000 0.00000 0.00020 0.00020 3.14057 D4 1.04602 0.00000 0.00000 0.00020 0.00020 1.04622 D5 3.14039 0.00000 0.00000 0.00020 0.00020 3.14059 D6 -1.04839 0.00000 0.00000 0.00019 0.00019 -1.04820 D7 3.14045 0.00000 0.00000 0.00019 0.00019 3.14064 D8 -1.04837 0.00000 0.00000 0.00019 0.00019 -1.04817 D9 1.04604 0.00000 0.00000 0.00018 0.00018 1.04622 D10 1.04701 0.00000 0.00000 0.00000 0.00000 1.04700 D11 3.14141 0.00000 0.00000 -0.00003 -0.00003 3.14138 D12 -1.04738 0.00000 0.00000 -0.00001 -0.00001 -1.04739 D13 -1.04743 0.00000 0.00000 0.00003 0.00003 -1.04741 D14 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D15 3.14136 0.00000 0.00000 0.00002 0.00002 3.14138 D16 3.14134 0.00000 0.00000 0.00003 0.00003 3.14137 D17 -1.04745 0.00000 0.00000 0.00001 0.00001 -1.04744 D18 1.04695 0.00000 0.00000 0.00003 0.00003 1.04698 D19 1.04703 0.00000 0.00000 0.00002 0.00002 1.04705 D20 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D21 -1.04736 0.00000 0.00000 0.00002 0.00002 -1.04734 D22 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D23 -1.04736 0.00000 0.00000 -0.00001 -0.00001 -1.04737 D24 1.04705 0.00000 0.00000 0.00000 0.00000 1.04706 D25 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D26 1.04702 0.00000 0.00000 -0.00001 -0.00001 1.04701 D27 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D28 1.04706 0.00000 0.00000 0.00012 0.00012 1.04718 D29 3.14145 0.00000 0.00000 0.00008 0.00008 3.14153 D30 -1.04730 0.00000 0.00000 0.00009 0.00009 -1.04721 D31 -1.04729 0.00000 0.00000 0.00011 0.00011 -1.04718 D32 1.04710 0.00000 0.00000 0.00006 0.00006 1.04716 D33 3.14154 0.00000 0.00000 0.00007 0.00007 -3.14158 D34 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14158 D35 -1.04729 0.00000 0.00000 0.00006 0.00006 -1.04724 D36 1.04714 0.00000 0.00000 0.00007 0.00007 1.04721 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.149098D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.471 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4734 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4692 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4714 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4695 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4728 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9242 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.926 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9277 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0123 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0134 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0124 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9272 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9263 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9258 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.012 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0119 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0126 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9266 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.926 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.927 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0115 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0118 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.013 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9241 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9279 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9257 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0125 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.012 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0136 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0689 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.9296 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.9303 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9325 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.931 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0683 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 179.9346 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0669 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 59.9337 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9891 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9893 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0106 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0135 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9867 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9868 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.9855 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0143 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 59.9857 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9905 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9895 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0094 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9917 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0093 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.9917 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0093 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9897 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9908 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9922 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9921 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0057 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0052 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9946 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -180.0031 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -180.0054 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0055 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000020 -0.000012 0.000005 2 6 0 -0.846176 -1.059193 1.208899 3 1 0 -0.359406 -0.973900 2.184176 4 1 0 -1.891588 -0.753701 1.304663 5 1 0 -0.808295 -2.101783 0.881856 6 6 0 -0.072061 1.728323 0.554110 7 1 0 0.417682 1.828639 1.526466 8 1 0 0.435635 2.372801 -0.168577 9 1 0 -1.113868 2.047192 0.645451 10 6 0 1.735152 -0.516573 -0.147879 11 1 0 1.787214 -1.556601 -0.481066 12 1 0 2.251762 0.116448 -0.874369 13 1 0 2.234324 -0.427480 0.820766 14 6 0 -0.816936 -0.152544 -1.615140 15 1 0 -1.862538 0.156650 -1.534477 16 1 0 -0.313312 0.482504 -2.348939 17 1 0 -0.777777 -1.190666 -1.955953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816408 0.000000 3 H 2.418315 1.093337 0.000000 4 H 2.418338 1.093335 1.780341 0.000000 5 H 2.418362 1.093337 1.780354 1.780341 0.000000 6 C 1.816417 2.966184 3.168863 3.167720 3.913971 7 H 2.418365 3.168242 2.981723 3.471369 4.167344 8 H 2.418351 3.913957 4.167487 4.166703 4.761583 9 H 2.418345 3.168400 3.473310 2.980673 4.166924 10 C 1.816422 2.966233 3.167776 3.913994 3.168969 11 H 2.418359 3.168302 3.471460 4.167381 2.981853 12 H 2.418354 3.913995 4.166744 4.761585 4.167592 13 H 2.418366 3.168468 2.980754 4.166980 3.473407 14 C 1.816419 2.966153 3.913919 3.168835 3.167743 15 H 2.418326 3.168182 4.167245 2.981660 3.471399 16 H 2.418375 3.913947 4.761551 4.167489 4.166723 17 H 2.418346 3.168320 4.166856 3.473202 2.980642 6 7 8 9 10 6 C 0.000000 7 H 1.093338 0.000000 8 H 1.093336 1.780339 0.000000 9 H 1.093335 1.780337 1.780343 0.000000 10 C 2.966204 3.168466 3.168226 3.913972 0.000000 11 H 3.913977 4.167212 4.167087 4.761580 1.093335 12 H 3.168414 3.472673 2.981206 4.167144 1.093339 13 H 3.168281 2.981321 3.472125 4.167148 1.093336 14 C 2.966167 3.913957 3.168414 3.168166 2.966231 15 H 3.168305 4.167052 3.472551 2.981064 3.913982 16 H 3.168274 4.167157 2.981295 3.472105 3.168442 17 H 3.913943 4.761572 4.167179 4.167011 3.168335 11 12 13 14 15 11 H 0.000000 12 H 1.780333 0.000000 13 H 1.780334 1.780350 0.000000 14 C 3.168453 3.168281 3.914002 0.000000 15 H 4.167205 4.167112 4.761581 1.093339 0.000000 16 H 3.472623 2.981268 4.167199 1.093336 1.780346 17 H 2.981338 3.472244 4.167178 1.093336 1.780340 16 17 16 H 0.000000 17 H 1.780355 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 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 15 0 0.000020 0.000012 -0.000005 2 6 0 -0.848983 1.052338 -1.212911 3 1 0 -0.361284 0.965510 -2.187588 4 1 0 -1.893286 0.742973 -1.308349 5 1 0 -0.814869 2.096116 -0.889262 6 6 0 -0.065810 -1.730364 -0.548488 7 1 0 0.424911 -1.832195 -1.520194 8 1 0 0.443603 -2.370738 0.176635 9 1 0 -1.106464 -2.053079 -0.639457 10 6 0 1.733285 0.522965 0.147307 11 1 0 1.781585 1.564250 0.477117 12 1 0 2.251570 -0.105909 0.876202 13 1 0 2.233394 0.432401 -0.820718 14 6 0 -0.818513 0.155048 1.614103 15 1 0 -1.863003 -0.157970 1.533778 16 1 0 -0.313212 -0.475873 2.350305 17 1 0 -0.783114 1.194409 1.951537 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089664 3.3088833 3.3088513 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\10 -Feb-2015\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9\\[P(CH3)4]+ optimisation+frequency\\1,1\P,0. 00002,-0.000012,0.000005\C,-0.846176,-1.059193,1.208899\H,-0.359406,-0 .9739,2.184176\H,-1.891588,-0.753701,1.304663\H,-0.808295,-2.101783,0. 881856\C,-0.072061,1.728323,0.55411\H,0.417682,1.828639,1.526466\H,0.4 35635,2.372801,-0.168577\H,-1.113868,2.047192,0.645451\C,1.735152,-0.5 16573,-0.147879\H,1.787214,-1.556601,-0.481066\H,2.251762,0.116448,-0. 874369\H,2.234324,-0.42748,0.820766\C,-0.816936,-0.152544,-1.61514\H,- 1.862538,0.15665,-1.534477\H,-0.313312,0.482504,-2.348939\H,-0.777777, -1.190666,-1.955953\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.827010 2\RMSD=9.906e-10\RMSF=1.520e-05\Dipole=0.0000222,-0.0000173,0.0000213\ Quadrupole=0.0002805,-0.0000456,-0.000235,0.000001,-0.0000504,-0.00001 45\PG=C01 [X(C4H12P1)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 1 minutes 50.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 22:25:27 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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=2,6=9,98=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: "chk.chk" --------------------------------- [P(CH3)4]+ optimisation+frequency --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.00002,-0.000012,0.000005 C,0,-0.846176,-1.059193,1.208899 H,0,-0.359406,-0.9739,2.184176 H,0,-1.891588,-0.753701,1.304663 H,0,-0.808295,-2.101783,0.881856 C,0,-0.072061,1.728323,0.55411 H,0,0.417682,1.828639,1.526466 H,0,0.435635,2.372801,-0.168577 H,0,-1.113868,2.047192,0.645451 C,0,1.735152,-0.516573,-0.147879 H,0,1.787214,-1.556601,-0.481066 H,0,2.251762,0.116448,-0.874369 H,0,2.234324,-0.42748,0.820766 C,0,-0.816936,-0.152544,-1.61514 H,0,-1.862538,0.15665,-1.534477 H,0,-0.313312,0.482504,-2.348939 H,0,-0.777777,-1.190666,-1.955953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8164 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.8164 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.471 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4734 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4692 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4714 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4695 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4728 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9242 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.926 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.9277 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.0123 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.0134 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.0124 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.9272 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.9263 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.9258 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.012 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0119 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0126 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.9266 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.926 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.927 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.0115 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.0118 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.013 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.9241 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 109.9279 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 109.9257 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0125 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.012 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 109.0136 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.0689 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 59.9296 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 179.9303 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 59.9325 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 179.931 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -60.0683 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 179.9346 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -60.0669 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 59.9337 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 59.9891 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 179.9893 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.0106 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -60.0135 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 59.9867 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 179.9868 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 179.9855 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -60.0143 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 59.9857 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 59.9905 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) 179.9895 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -60.0094 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 179.9917 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -60.0093 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 59.9917 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.0093 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 59.9897 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 179.9908 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 59.9922 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 179.9921 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) -60.0057 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) -60.0052 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) 59.9946 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 179.9969 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 179.9946 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) -60.0055 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 59.9967 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 15 0 0.000020 -0.000012 0.000005 2 6 0 -0.846176 -1.059193 1.208899 3 1 0 -0.359406 -0.973900 2.184176 4 1 0 -1.891588 -0.753701 1.304663 5 1 0 -0.808295 -2.101783 0.881856 6 6 0 -0.072061 1.728323 0.554110 7 1 0 0.417682 1.828639 1.526466 8 1 0 0.435635 2.372801 -0.168577 9 1 0 -1.113868 2.047192 0.645451 10 6 0 1.735152 -0.516573 -0.147879 11 1 0 1.787214 -1.556601 -0.481066 12 1 0 2.251762 0.116448 -0.874369 13 1 0 2.234324 -0.427480 0.820766 14 6 0 -0.816936 -0.152544 -1.615140 15 1 0 -1.862538 0.156650 -1.534477 16 1 0 -0.313312 0.482504 -2.348939 17 1 0 -0.777777 -1.190666 -1.955953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816408 0.000000 3 H 2.418315 1.093337 0.000000 4 H 2.418338 1.093335 1.780341 0.000000 5 H 2.418362 1.093337 1.780354 1.780341 0.000000 6 C 1.816417 2.966184 3.168863 3.167720 3.913971 7 H 2.418365 3.168242 2.981723 3.471369 4.167344 8 H 2.418351 3.913957 4.167487 4.166703 4.761583 9 H 2.418345 3.168400 3.473310 2.980673 4.166924 10 C 1.816422 2.966233 3.167776 3.913994 3.168969 11 H 2.418359 3.168302 3.471460 4.167381 2.981853 12 H 2.418354 3.913995 4.166744 4.761585 4.167592 13 H 2.418366 3.168468 2.980754 4.166980 3.473407 14 C 1.816419 2.966153 3.913919 3.168835 3.167743 15 H 2.418326 3.168182 4.167245 2.981660 3.471399 16 H 2.418375 3.913947 4.761551 4.167489 4.166723 17 H 2.418346 3.168320 4.166856 3.473202 2.980642 6 7 8 9 10 6 C 0.000000 7 H 1.093338 0.000000 8 H 1.093336 1.780339 0.000000 9 H 1.093335 1.780337 1.780343 0.000000 10 C 2.966204 3.168466 3.168226 3.913972 0.000000 11 H 3.913977 4.167212 4.167087 4.761580 1.093335 12 H 3.168414 3.472673 2.981206 4.167144 1.093339 13 H 3.168281 2.981321 3.472125 4.167148 1.093336 14 C 2.966167 3.913957 3.168414 3.168166 2.966231 15 H 3.168305 4.167052 3.472551 2.981064 3.913982 16 H 3.168274 4.167157 2.981295 3.472105 3.168442 17 H 3.913943 4.761572 4.167179 4.167011 3.168335 11 12 13 14 15 11 H 0.000000 12 H 1.780333 0.000000 13 H 1.780334 1.780350 0.000000 14 C 3.168453 3.168281 3.914002 0.000000 15 H 4.167205 4.167112 4.761581 1.093339 0.000000 16 H 3.472623 2.981268 4.167199 1.093336 1.780346 17 H 2.981338 3.472244 4.167178 1.093336 1.780340 16 17 16 H 0.000000 17 H 1.780355 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 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 15 0 0.000020 0.000012 -0.000005 2 6 0 -0.848983 1.052338 -1.212911 3 1 0 -0.361284 0.965510 -2.187588 4 1 0 -1.893286 0.742973 -1.308349 5 1 0 -0.814869 2.096116 -0.889262 6 6 0 -0.065810 -1.730364 -0.548488 7 1 0 0.424911 -1.832195 -1.520194 8 1 0 0.443603 -2.370738 0.176635 9 1 0 -1.106464 -2.053079 -0.639457 10 6 0 1.733285 0.522965 0.147307 11 1 0 1.781585 1.564250 0.477117 12 1 0 2.251570 -0.105909 0.876202 13 1 0 2.233394 0.432401 -0.820718 14 6 0 -0.818513 0.155048 1.614103 15 1 0 -1.863003 -0.157970 1.533778 16 1 0 -0.313212 -0.475873 2.350305 17 1 0 -0.783114 1.194409 1.951537 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089664 3.3088833 3.3088513 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6749045761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.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=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010192 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545483D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 1.90D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.43D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.02D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.21D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.17D-05. 14 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.94D-12 4.50D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.47D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 272 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 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) (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) (A) (A) (A) (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 -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11004 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00637 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43578 0.43578 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46738 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71102 0.71617 0.71619 0.71619 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81612 0.81612 1.09567 Alpha virt. eigenvalues -- 1.09569 1.09569 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23842 1.30725 1.30725 1.50577 1.50578 Alpha virt. eigenvalues -- 1.50582 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87425 1.87426 1.87999 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93264 1.93264 1.93264 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14680 2.14680 2.14681 Alpha virt. eigenvalues -- 2.19106 2.19107 2.19107 2.19406 2.19406 Alpha virt. eigenvalues -- 2.41956 2.47499 2.47499 2.47500 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67379 2.95815 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22451 3.22451 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25149 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150699 0.345274 -0.021439 -0.021434 -0.021436 0.345270 2 C 0.345274 5.135760 0.377507 0.377507 0.377508 -0.032263 3 H -0.021439 0.377507 0.484068 -0.016359 -0.016358 -0.001791 4 H -0.021434 0.377507 -0.016359 0.484063 -0.016359 -0.001798 5 H -0.021436 0.377508 -0.016358 -0.016359 0.484060 0.001668 6 C 0.345270 -0.032263 -0.001791 -0.001798 0.001668 5.135768 7 H -0.021438 -0.001794 0.000784 -0.000138 0.000006 0.377509 8 H -0.021435 0.001668 0.000006 0.000006 -0.000029 0.377508 9 H -0.021432 -0.001796 -0.000137 0.000786 0.000006 0.377505 10 C 0.345272 -0.032260 -0.001798 0.001668 -0.001791 -0.032263 11 H -0.021437 -0.001794 -0.000138 0.000006 0.000784 0.001668 12 H -0.021434 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021433 -0.001795 0.000786 0.000006 -0.000137 -0.001795 14 C 0.345272 -0.032266 0.001668 -0.001792 -0.001798 -0.032265 15 H -0.021436 -0.001794 0.000006 0.000784 -0.000138 -0.001795 16 H -0.021436 0.001668 -0.000029 0.000006 0.000006 -0.001794 17 H -0.021435 -0.001796 0.000006 -0.000137 0.000786 0.001668 7 8 9 10 11 12 1 P -0.021438 -0.021435 -0.021432 0.345272 -0.021437 -0.021434 2 C -0.001794 0.001668 -0.001796 -0.032260 -0.001794 0.001668 3 H 0.000784 0.000006 -0.000137 -0.001798 -0.000138 0.000006 4 H -0.000138 0.000006 0.000786 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001791 0.000784 0.000006 6 C 0.377509 0.377508 0.377505 -0.032263 0.001668 -0.001795 7 H 0.484067 -0.016359 -0.016360 -0.001794 0.000006 -0.000137 8 H -0.016359 0.484063 -0.016359 -0.001795 0.000006 0.000785 9 H -0.016360 -0.016359 0.484067 0.001668 -0.000029 0.000006 10 C -0.001794 -0.001795 0.001668 5.135764 0.377508 0.377506 11 H 0.000006 0.000006 -0.000029 0.377508 0.484064 -0.016360 12 H -0.000137 0.000785 0.000006 0.377506 -0.016360 0.484062 13 H 0.000785 -0.000137 0.000006 0.377506 -0.016360 -0.016359 14 C 0.001668 -0.001794 -0.001796 -0.032260 -0.001794 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021433 0.345272 -0.021436 -0.021436 -0.021435 2 C -0.001795 -0.032266 -0.001794 0.001668 -0.001796 3 H 0.000786 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001792 0.000784 0.000006 -0.000137 5 H -0.000137 -0.001798 -0.000138 0.000006 0.000786 6 C -0.001795 -0.032265 -0.001795 -0.001794 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001794 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001796 0.000785 -0.000137 0.000006 10 C 0.377506 -0.032260 0.001668 -0.001795 -0.001795 11 H -0.016360 -0.001794 0.000006 -0.000137 0.000785 12 H -0.016359 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484061 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135762 0.377506 0.377508 0.377507 15 H -0.000029 0.377506 0.484070 -0.016359 -0.016360 16 H 0.000006 0.377508 -0.016359 0.484062 -0.016358 17 H 0.000006 0.377507 -0.016360 -0.016358 0.484067 Mulliken charges: 1 1 P 0.725439 2 C -0.511002 3 H 0.193213 4 H 0.193216 5 H 0.193217 6 C -0.511004 7 H 0.193213 8 H 0.193214 9 H 0.193212 10 C -0.511009 11 H 0.193217 12 H 0.193218 13 H 0.193217 14 C -0.510999 15 H 0.193212 16 H 0.193215 17 H 0.193212 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725439 2 C 0.068643 6 C 0.068636 10 C 0.068643 14 C 0.068640 APT charges: 1 1 P 1.252671 2 C -0.269613 3 H 0.068813 4 H 0.068817 5 H 0.068818 6 C -0.269609 7 H 0.068825 8 H 0.068817 9 H 0.068808 10 C -0.269617 11 H 0.068820 12 H 0.068811 13 H 0.068812 14 C -0.269609 15 H 0.068815 16 H 0.068815 17 H 0.068805 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252671 2 C -0.063164 6 C -0.063159 10 C -0.063174 14 C -0.063173 Electronic spatial extent (au): = 603.1278 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2639 YY= -31.2644 ZZ= -31.2646 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= -0.0001 ZZ= -0.0003 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7414 YYY= -1.6630 ZZZ= 0.9716 XYY= -0.2952 XXY= 1.0425 XXZ= 0.2769 XZZ= -1.4452 YZZ= 0.6209 YYZ= -1.2486 XYZ= 0.4072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.2726 YYYY= -233.5918 ZZZZ= -236.5822 XXXY= 4.8818 XXXZ= 1.5295 YYYX= -0.9934 YYYZ= 3.5618 ZZZX= -4.6733 ZZZY= -2.2989 XXYY= -82.1980 XXZZ= -79.2052 YYZZ= -79.8754 XXYZ= -1.2628 YYXZ= 3.1446 ZZXY= -3.8884 N-N= 2.626749045761D+02 E-N=-1.693566463835D+03 KE= 4.978534070588D+02 Exact polarizability: 60.524 0.000 60.523 0.000 0.000 60.523 Approx polarizability: 83.298 0.000 83.297 0.000 0.000 83.296 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 --- -9.3353 -0.0023 -0.0015 0.0013 2.7878 10.1944 Low frequencies --- 157.0920 192.4903 192.8031 Diagonal vibrational polarizability: 3.5371565 3.5378365 3.5371548 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 -- 157.0904 192.4892 192.8027 Red. masses -- 1.0079 1.0255 1.0255 Frc consts -- 0.0147 0.0224 0.0225 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 3 1 0.17 0.22 0.07 0.01 0.03 0.01 -0.30 -0.37 -0.11 4 1 0.07 -0.18 -0.21 0.00 -0.07 -0.04 -0.13 0.31 0.36 5 1 -0.25 -0.04 0.14 -0.08 -0.02 0.02 0.41 0.06 -0.23 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 7 1 -0.26 0.05 -0.13 0.30 -0.07 0.17 -0.02 0.03 -0.04 8 1 0.25 0.04 -0.14 -0.27 -0.03 0.19 0.07 0.01 -0.04 9 1 0.00 -0.09 0.28 0.01 0.08 -0.30 0.03 -0.03 0.03 10 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 0.01 11 1 0.00 0.09 -0.27 -0.01 -0.03 0.13 -0.03 0.09 -0.20 12 1 -0.07 0.18 0.21 0.05 -0.08 -0.14 -0.06 0.17 0.18 13 1 0.08 -0.27 0.07 -0.06 0.17 -0.06 0.07 -0.19 0.07 14 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 15 1 -0.08 0.27 -0.06 -0.11 0.42 -0.08 -0.06 0.16 -0.06 16 1 -0.17 -0.22 -0.07 -0.25 -0.33 -0.10 -0.13 -0.18 -0.05 17 1 0.25 -0.05 0.13 0.39 -0.07 0.20 0.15 -0.06 0.10 4 5 6 A A A Frequencies -- 192.8987 221.0208 221.3714 Red. masses -- 1.0255 2.3352 2.3359 Frc consts -- 0.0225 0.0672 0.0674 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.02 0.15 0.07 -0.05 -0.02 0.13 0.12 3 1 -0.04 -0.10 -0.03 0.27 0.03 0.01 -0.08 0.25 0.08 4 1 -0.01 0.05 0.04 0.13 0.19 -0.18 -0.04 0.20 0.15 5 1 0.09 0.01 -0.08 0.24 0.06 -0.03 0.06 0.08 0.27 6 6 0.01 0.00 0.01 -0.11 -0.04 0.13 0.13 -0.04 0.11 7 1 -0.31 0.05 -0.15 -0.16 -0.21 0.13 0.18 -0.08 0.14 8 1 0.32 0.05 -0.16 -0.16 0.00 0.20 0.19 0.10 0.19 9 1 0.01 -0.12 0.36 -0.15 0.06 0.21 0.18 -0.18 0.12 10 6 0.00 0.00 0.01 -0.04 0.14 -0.09 0.04 -0.08 -0.15 11 1 0.00 -0.12 0.41 -0.16 0.17 -0.14 0.18 -0.08 -0.20 12 1 0.10 -0.26 -0.28 0.11 0.25 -0.11 0.08 -0.11 -0.20 13 1 -0.10 0.39 -0.07 -0.10 0.19 -0.13 -0.10 -0.17 -0.21 14 6 -0.02 0.01 -0.01 0.00 -0.17 0.01 -0.16 0.00 -0.08 15 1 -0.05 0.14 -0.05 0.02 -0.25 -0.03 -0.14 -0.01 -0.25 16 1 -0.11 -0.09 -0.03 0.04 -0.25 -0.08 -0.27 0.01 0.01 17 1 0.10 -0.01 0.04 -0.09 -0.22 0.17 -0.23 0.00 -0.08 7 8 9 A A A Frequencies -- 268.9556 269.1371 269.3231 Red. masses -- 2.4724 2.4727 2.4732 Frc consts -- 0.1054 0.1055 0.1057 IR Inten -- 1.7673 1.7685 1.7709 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.11 -0.04 -0.07 0.07 0.09 0.09 -0.02 0.09 2 6 -0.13 -0.05 -0.05 0.07 -0.06 -0.12 0.01 -0.13 0.07 3 1 -0.24 -0.07 -0.10 0.24 -0.27 -0.02 -0.03 -0.15 0.05 4 1 -0.09 -0.24 0.11 0.08 -0.07 -0.25 0.03 -0.23 0.14 5 1 -0.28 -0.01 -0.15 0.03 0.00 -0.32 -0.07 -0.10 -0.01 6 6 -0.06 0.08 0.11 0.08 0.11 -0.04 -0.11 0.04 -0.09 7 1 -0.11 -0.12 0.11 0.14 0.30 -0.03 -0.18 0.13 -0.14 8 1 -0.11 0.12 0.18 0.14 0.08 -0.11 -0.20 -0.18 -0.23 9 1 -0.10 0.17 0.20 0.13 -0.02 -0.14 -0.18 0.26 -0.11 10 6 0.11 -0.07 0.06 0.00 -0.10 -0.11 0.09 0.08 -0.08 11 1 0.27 -0.10 0.11 0.24 -0.10 -0.17 0.03 0.11 -0.16 12 1 -0.06 -0.20 0.08 0.03 -0.16 -0.19 0.26 0.17 -0.13 13 1 0.18 -0.13 0.10 -0.19 -0.23 -0.20 -0.06 0.08 -0.16 14 6 -0.02 -0.14 -0.06 -0.04 -0.06 0.13 -0.14 0.03 -0.03 15 1 0.03 -0.24 -0.19 -0.03 -0.11 0.13 -0.13 0.03 -0.28 16 1 0.00 -0.24 -0.15 0.02 -0.12 0.04 -0.33 0.06 0.12 17 1 -0.16 -0.20 0.16 -0.08 -0.09 0.24 -0.23 0.05 -0.09 10 11 12 A A A Frequencies -- 614.3692 754.6192 754.8627 Red. masses -- 3.9114 3.5807 3.5812 Frc consts -- 0.8698 1.2014 1.2023 IR Inten -- 0.0000 4.2102 4.2145 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.02 0.16 0.08 0.08 -0.08 0.14 2 6 -0.12 0.15 -0.17 0.03 0.01 0.06 -0.15 0.19 -0.21 3 1 -0.11 0.14 -0.17 0.06 -0.18 0.09 -0.13 0.16 -0.20 4 1 -0.12 0.14 -0.16 0.09 -0.17 0.07 -0.15 0.18 -0.23 5 1 -0.11 0.15 -0.16 -0.12 0.09 -0.19 -0.17 0.21 -0.25 6 6 -0.01 -0.24 -0.08 -0.01 -0.31 -0.09 0.02 0.04 0.06 7 1 -0.01 -0.23 -0.08 -0.02 -0.28 -0.10 -0.04 0.23 0.01 8 1 -0.01 -0.24 -0.07 -0.02 -0.36 -0.12 -0.03 -0.19 -0.11 9 1 -0.01 -0.24 -0.07 -0.02 -0.29 -0.11 -0.02 0.20 -0.02 10 6 0.25 0.07 0.02 -0.14 0.00 0.01 -0.10 -0.06 0.03 11 1 0.23 0.08 0.02 0.14 0.00 -0.02 -0.20 -0.02 -0.09 12 1 0.24 0.07 0.02 -0.19 -0.13 -0.07 0.15 0.07 -0.03 13 1 0.24 0.07 0.02 -0.27 -0.15 -0.04 -0.29 -0.03 -0.07 14 6 -0.12 0.02 0.23 0.08 0.03 -0.12 0.10 -0.04 -0.11 15 1 -0.12 0.02 0.22 0.13 -0.10 -0.27 0.10 0.03 -0.30 16 1 -0.11 0.02 0.22 0.07 -0.09 -0.22 -0.08 0.03 0.07 17 1 -0.11 0.03 0.22 -0.07 -0.04 0.09 0.06 0.01 -0.26 13 14 15 A A A Frequencies -- 754.9814 821.5171 821.8074 Red. masses -- 3.5792 1.1709 1.1709 Frc consts -- 1.2020 0.4656 0.4659 IR Inten -- 4.2088 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.16 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 -0.04 -0.02 0.01 0.02 0.01 0.06 0.04 3 1 -0.19 0.13 -0.16 0.09 -0.11 0.08 0.08 -0.27 0.10 4 1 0.06 -0.13 0.19 -0.01 0.01 -0.09 0.09 -0.22 0.00 5 1 -0.10 0.01 0.02 0.00 0.05 -0.10 -0.21 0.18 -0.35 6 6 0.05 0.00 -0.02 0.05 0.01 -0.05 -0.05 0.02 -0.05 7 1 -0.08 -0.23 -0.06 -0.11 -0.42 -0.08 0.13 -0.17 0.06 8 1 -0.08 -0.04 0.03 -0.14 0.06 0.13 0.09 0.39 0.19 9 1 -0.04 0.24 0.12 -0.06 0.29 0.22 0.05 -0.32 0.03 10 6 -0.26 -0.09 -0.05 -0.02 0.04 0.03 0.01 -0.05 -0.01 11 1 -0.35 -0.10 0.01 0.34 0.05 -0.04 -0.30 -0.02 -0.02 12 1 -0.34 -0.08 0.01 -0.03 -0.12 -0.09 0.13 0.14 0.06 13 1 -0.14 -0.03 0.02 -0.22 -0.18 -0.06 0.09 0.14 0.01 14 6 -0.09 0.03 0.24 -0.02 -0.07 -0.01 0.03 -0.03 0.02 15 1 -0.06 0.00 0.05 -0.11 0.17 0.23 0.01 0.06 -0.14 16 1 -0.20 0.01 0.30 0.00 0.16 0.17 -0.15 0.06 0.21 17 1 -0.20 0.02 0.27 0.23 0.05 -0.37 -0.01 0.03 -0.16 16 17 18 A A A Frequencies -- 821.9951 971.8470 971.9109 Red. masses -- 1.1709 1.3003 1.3001 Frc consts -- 0.4661 0.7236 0.7236 IR Inten -- 0.0000 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.02 -0.03 0.07 0.02 -0.03 0.01 0.06 0.05 3 1 -0.27 0.12 -0.20 -0.22 0.11 -0.18 0.07 -0.23 0.11 4 1 0.10 -0.25 0.33 0.10 -0.20 0.28 0.08 -0.17 0.00 5 1 -0.19 0.01 0.02 -0.15 0.01 0.02 -0.16 0.17 -0.29 6 6 -0.01 0.00 -0.01 -0.06 -0.01 0.05 0.05 -0.02 0.06 7 1 0.02 -0.02 0.01 0.08 0.34 0.08 -0.10 0.15 -0.04 8 1 0.03 0.08 0.03 0.11 -0.04 -0.09 -0.06 -0.34 -0.15 9 1 0.01 -0.07 0.01 0.03 -0.25 -0.17 -0.03 0.26 -0.03 10 6 0.00 -0.03 0.07 -0.02 0.07 -0.03 0.01 -0.03 -0.08 11 1 -0.07 0.05 -0.17 0.29 0.02 0.09 -0.24 -0.07 0.09 12 1 0.40 0.14 -0.07 -0.31 -0.17 -0.03 -0.16 0.03 0.10 13 1 -0.35 -0.01 -0.12 0.09 -0.11 0.04 0.34 0.14 0.08 14 6 -0.06 0.01 -0.03 0.01 -0.08 0.01 -0.07 -0.01 -0.04 15 1 -0.07 -0.02 0.35 -0.06 0.14 0.03 -0.11 0.03 0.36 16 1 0.25 -0.01 -0.25 -0.11 0.12 0.26 0.20 0.04 -0.17 17 1 0.14 -0.03 0.06 0.13 0.03 -0.33 0.18 -0.01 -0.06 19 20 21 A A A Frequencies -- 1013.0122 1013.0287 1013.0553 Red. masses -- 1.5952 1.5950 1.5946 Frc consts -- 0.9645 0.9644 0.9642 IR Inten -- 77.6959 77.6736 77.6548 Atom AN X Y Z X Y Z X Y Z 1 15 0.09 -0.02 -0.02 0.01 0.09 -0.03 0.03 0.03 0.09 2 6 -0.08 0.00 0.04 -0.03 -0.07 0.00 -0.01 -0.05 -0.07 3 1 0.24 -0.16 0.21 0.11 0.08 0.06 -0.08 0.26 -0.13 4 1 -0.09 0.16 -0.32 -0.09 0.20 -0.11 -0.09 0.19 0.02 5 1 0.13 0.05 -0.13 0.21 -0.13 0.19 0.13 -0.15 0.26 6 6 -0.10 0.00 0.02 -0.01 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.16 0.25 0.12 -0.02 0.20 0.01 0.08 -0.30 0.01 8 1 0.17 0.17 -0.02 0.03 -0.22 -0.14 0.01 0.29 0.16 9 1 0.05 -0.39 -0.16 0.01 -0.04 -0.14 0.02 -0.18 0.11 10 6 -0.04 0.03 0.03 0.01 -0.09 0.03 0.00 -0.02 -0.09 11 1 0.18 0.04 -0.02 -0.34 -0.02 -0.12 -0.21 -0.08 0.14 12 1 -0.07 -0.11 -0.08 0.32 0.19 0.04 -0.25 0.01 0.12 13 1 -0.19 -0.14 -0.03 -0.13 0.15 -0.06 0.35 0.12 0.09 14 6 -0.08 0.01 -0.02 0.00 -0.10 0.02 -0.05 -0.02 -0.05 15 1 -0.09 -0.02 0.33 -0.09 0.19 0.09 -0.08 0.03 0.26 16 1 0.19 0.01 -0.19 -0.08 0.16 0.29 0.18 0.05 -0.14 17 1 0.12 -0.03 0.10 0.15 0.03 -0.38 0.20 -0.01 -0.11 22 23 24 A A A Frequencies -- 1360.3061 1360.5175 1360.5711 Red. masses -- 1.2065 1.2064 1.2064 Frc consts -- 1.3154 1.3157 1.3157 IR Inten -- 21.0561 21.0405 21.0216 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.02 0.04 -0.05 0.06 0.03 -0.04 0.04 3 1 0.09 -0.12 0.05 -0.26 0.25 -0.12 -0.20 0.17 -0.10 4 1 0.02 -0.13 0.09 -0.03 0.27 -0.26 -0.02 0.21 -0.18 5 1 0.08 -0.03 0.14 -0.18 0.08 -0.32 -0.16 0.06 -0.22 6 6 0.00 0.11 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 7 1 -0.11 -0.48 0.03 -0.01 -0.01 0.00 -0.01 0.03 -0.01 8 1 -0.12 -0.38 -0.30 0.01 -0.01 -0.01 -0.01 0.01 0.02 9 1 0.18 -0.44 -0.14 0.00 0.00 -0.03 0.00 0.02 0.00 10 6 0.04 0.02 0.00 -0.01 0.00 0.00 0.10 0.03 0.01 11 1 -0.18 0.02 0.01 0.04 0.00 -0.02 -0.45 0.04 0.02 12 1 -0.15 -0.11 0.02 0.04 0.01 -0.02 -0.37 -0.25 0.09 13 1 -0.15 -0.08 -0.08 0.03 0.03 0.02 -0.38 -0.15 -0.21 14 6 -0.01 0.01 0.03 -0.04 0.01 0.09 0.02 0.00 -0.04 15 1 0.02 -0.05 -0.14 0.03 -0.08 -0.42 -0.01 0.05 0.19 16 1 0.09 -0.06 -0.10 0.29 -0.14 -0.28 -0.14 0.05 0.13 17 1 0.07 0.05 -0.12 0.20 0.13 -0.35 -0.12 -0.06 0.15 25 26 27 A A A Frequencies -- 1388.0935 1453.5880 1453.6702 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3445 1.3060 1.3062 IR Inten -- 0.0003 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 -0.04 0.01 0.03 0.02 0.00 0.01 0.00 3 1 0.20 -0.19 0.10 -0.30 -0.20 -0.12 -0.06 -0.05 -0.02 4 1 0.03 -0.21 0.19 0.09 -0.17 -0.35 0.02 -0.03 -0.07 5 1 0.15 -0.06 0.24 0.13 -0.03 0.18 0.02 -0.01 0.04 6 6 0.00 -0.06 -0.02 -0.01 0.01 -0.03 -0.03 0.00 0.01 7 1 0.07 0.28 -0.01 0.33 0.08 0.14 0.20 -0.20 0.14 8 1 0.07 0.22 0.17 -0.13 -0.18 -0.10 0.34 0.02 -0.23 9 1 -0.10 0.25 0.08 -0.03 -0.06 0.43 -0.09 0.22 -0.07 10 6 0.06 0.02 0.01 0.00 -0.01 0.01 0.01 -0.03 -0.02 11 1 -0.29 0.03 0.01 0.07 0.04 -0.15 0.20 -0.08 0.16 12 1 -0.23 -0.16 0.06 -0.09 -0.03 0.06 -0.13 0.26 0.32 13 1 -0.24 -0.10 -0.13 -0.03 0.20 -0.03 -0.21 0.18 -0.15 14 6 -0.03 0.01 0.06 0.00 -0.03 0.00 0.02 0.02 0.01 15 1 0.02 -0.06 -0.28 -0.08 0.28 -0.10 0.04 -0.11 0.21 16 1 0.19 -0.10 -0.19 0.20 0.11 -0.03 -0.22 -0.30 -0.10 17 1 0.14 0.09 -0.23 -0.16 -0.04 0.07 -0.12 0.10 -0.23 28 29 30 A A A Frequencies -- 1453.7165 1461.1265 1461.1839 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3062 1.3123 1.3124 IR Inten -- 0.0000 0.0005 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 0.02 0.01 0.02 0.01 0.02 0.00 -0.02 3 1 0.01 0.31 0.00 -0.25 -0.24 -0.10 0.08 -0.18 0.04 4 1 0.06 -0.28 -0.02 0.06 -0.06 -0.28 -0.08 0.26 0.11 5 1 0.38 0.06 -0.23 0.00 -0.05 0.21 -0.32 -0.03 0.12 6 6 0.01 0.00 0.00 0.01 -0.01 0.03 -0.03 0.00 0.01 7 1 -0.06 0.07 -0.04 -0.24 -0.09 -0.10 0.20 -0.17 0.13 8 1 -0.12 -0.01 0.07 0.14 0.15 0.06 0.28 0.00 -0.20 9 1 0.03 -0.08 0.04 0.01 0.07 -0.34 -0.07 0.19 -0.03 10 6 0.00 0.02 -0.03 0.00 0.00 -0.03 -0.01 0.03 0.00 11 1 -0.06 -0.10 0.36 0.05 -0.11 0.33 -0.18 0.00 0.09 12 1 0.14 0.16 0.01 0.05 0.24 0.15 0.17 -0.09 -0.22 13 1 -0.03 -0.33 0.00 -0.12 -0.16 -0.07 0.14 -0.31 0.10 14 6 0.03 -0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.02 0.01 15 1 -0.08 0.29 0.07 -0.02 0.07 -0.20 -0.09 0.34 -0.02 16 1 0.08 -0.14 -0.14 0.19 0.28 0.11 0.18 -0.01 -0.10 17 1 -0.35 0.05 -0.12 0.14 -0.09 0.22 -0.29 0.00 -0.02 31 32 33 A A A Frequencies -- 1480.7348 1480.7533 1480.8025 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3449 1.3449 1.3450 IR Inten -- 25.6297 25.6116 25.6200 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 2 6 0.01 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 0.01 0.02 3 1 0.05 -0.10 0.03 0.29 0.30 0.11 -0.11 0.19 -0.05 4 1 -0.03 0.11 0.06 -0.06 0.04 0.33 0.09 -0.31 -0.12 5 1 -0.14 -0.02 0.07 0.01 0.06 -0.27 0.37 0.03 -0.12 6 6 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.01 0.03 7 1 -0.35 0.04 -0.18 0.15 -0.08 0.09 -0.05 -0.23 0.02 8 1 -0.09 0.12 0.20 0.10 -0.05 -0.13 0.35 0.13 -0.11 9 1 0.07 -0.09 -0.27 -0.03 0.07 0.06 -0.05 0.22 -0.31 10 6 0.00 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 0.03 11 1 0.16 0.05 -0.23 0.15 -0.03 0.03 -0.09 0.12 -0.35 12 1 -0.18 -0.02 0.13 -0.13 0.13 0.22 -0.04 -0.28 -0.19 13 1 -0.06 0.35 -0.06 -0.16 0.19 -0.11 0.15 0.13 0.09 14 6 0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 15 1 -0.10 0.37 0.05 -0.05 0.18 -0.25 -0.02 0.05 -0.02 16 1 0.14 -0.11 -0.16 0.27 0.32 0.09 0.04 0.05 0.02 17 1 -0.39 0.04 -0.10 0.06 -0.10 0.26 -0.02 -0.02 0.05 34 35 36 A A A Frequencies -- 3063.2051 3063.2204 3063.2619 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7112 5.7112 5.7114 IR Inten -- 4.8745 4.8740 4.8755 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.01 -0.01 3 1 0.08 -0.01 -0.15 -0.21 0.04 0.40 -0.06 0.01 0.12 4 1 -0.15 -0.05 -0.01 0.44 0.14 0.03 0.12 0.04 0.01 5 1 0.01 0.15 0.05 -0.02 -0.43 -0.14 -0.01 -0.12 -0.04 6 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.22 0.04 0.43 0.02 0.00 -0.04 -0.05 0.01 0.10 8 1 -0.23 0.28 -0.33 0.02 -0.02 0.02 -0.05 0.07 -0.08 9 1 0.47 0.14 0.04 -0.04 -0.01 0.00 0.10 0.03 0.01 10 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 11 1 0.00 0.05 0.02 0.00 0.07 0.02 0.01 0.46 0.15 12 1 0.03 -0.04 0.04 0.03 -0.04 0.04 0.22 -0.29 0.33 13 1 0.03 -0.01 -0.06 0.03 -0.01 -0.07 0.22 -0.04 -0.43 14 6 0.01 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.02 15 1 -0.25 -0.07 -0.02 -0.33 -0.10 -0.03 0.24 0.07 0.02 16 1 0.12 -0.15 0.17 0.16 -0.20 0.22 -0.12 0.15 -0.17 17 1 0.01 0.24 0.07 0.01 0.33 0.10 -0.01 -0.25 -0.08 37 38 39 A A A Frequencies -- 3065.3218 3156.5648 3156.5830 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7203 6.4916 6.4917 IR Inten -- 0.0005 0.0002 0.0005 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.02 -0.04 -0.03 0.00 0.01 -0.03 -0.03 3 1 0.13 -0.03 -0.25 0.08 -0.02 -0.17 -0.16 0.03 0.32 4 1 -0.27 -0.08 -0.02 0.42 0.12 0.04 -0.02 -0.01 -0.01 5 1 0.01 0.27 0.09 0.00 0.24 0.08 0.01 0.31 0.10 6 6 0.00 0.02 0.01 0.03 0.01 -0.04 -0.05 0.01 -0.02 7 1 0.13 -0.02 -0.25 -0.18 0.04 0.35 0.00 0.00 -0.03 8 1 0.13 -0.16 0.19 0.09 -0.10 0.11 0.17 -0.22 0.25 9 1 -0.27 -0.08 -0.02 -0.21 -0.06 -0.03 0.37 0.12 0.03 10 6 -0.02 -0.01 0.00 0.01 -0.03 0.03 -0.01 0.03 0.03 11 1 0.01 0.28 0.09 0.01 0.15 0.05 -0.01 -0.31 -0.09 12 1 0.14 -0.17 0.20 -0.18 0.22 -0.25 -0.01 0.01 0.00 13 1 0.13 -0.03 -0.26 0.10 -0.02 -0.19 0.15 -0.02 -0.30 14 6 0.01 0.00 -0.02 0.01 0.05 0.00 0.04 -0.01 0.02 15 1 -0.27 -0.08 -0.03 -0.21 -0.05 -0.02 -0.33 -0.10 -0.02 16 1 0.14 -0.17 0.19 0.10 -0.11 0.14 -0.16 0.21 -0.24 17 1 0.01 0.28 0.09 -0.01 -0.39 -0.13 0.01 0.00 0.01 40 41 42 A A A Frequencies -- 3157.0571 3157.0638 3157.0794 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4819 6.4819 6.4820 IR Inten -- 0.0014 0.0010 0.0007 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.02 -0.04 -0.03 0.01 0.02 -0.03 -0.04 3 1 -0.08 0.01 0.16 0.09 -0.02 -0.19 -0.19 0.03 0.37 4 1 0.03 0.01 0.00 0.45 0.13 0.04 -0.05 -0.02 -0.01 5 1 0.01 0.20 0.06 0.00 0.25 0.08 0.02 0.35 0.10 6 6 -0.03 -0.01 0.05 0.03 -0.01 0.01 0.03 -0.01 0.03 7 1 0.22 -0.05 -0.44 0.00 0.00 0.01 0.04 -0.01 -0.07 8 1 -0.11 0.13 -0.14 -0.11 0.15 -0.17 -0.17 0.22 -0.25 9 1 0.26 0.08 0.03 -0.24 -0.08 -0.02 -0.27 -0.09 -0.02 10 6 0.01 -0.02 -0.03 -0.01 0.05 -0.04 -0.01 0.03 0.03 11 1 0.01 0.26 0.08 -0.01 -0.29 -0.10 -0.02 -0.31 -0.09 12 1 0.02 -0.03 0.03 0.25 -0.30 0.35 -0.01 0.01 0.00 13 1 -0.15 0.02 0.28 -0.10 0.03 0.19 0.15 -0.02 -0.29 14 6 0.02 0.05 0.00 0.03 -0.01 0.01 -0.04 0.01 -0.02 15 1 -0.28 -0.08 -0.02 -0.20 -0.06 -0.01 0.31 0.10 0.02 16 1 0.10 -0.11 0.14 -0.13 0.16 -0.19 0.17 -0.21 0.25 17 1 -0.01 -0.47 -0.15 0.01 0.06 0.02 -0.01 -0.04 -0.02 43 44 45 A A A Frequencies -- 3158.9558 3158.9986 3159.0044 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4943 6.4945 6.4945 IR Inten -- 3.7144 3.7136 3.7165 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.01 0.02 -0.03 -0.04 0.01 0.00 -0.01 3 1 0.09 -0.02 -0.19 -0.20 0.03 0.39 -0.04 0.01 0.09 4 1 0.47 0.14 0.04 -0.03 -0.02 -0.01 -0.04 -0.01 0.00 5 1 0.00 0.26 0.09 0.02 0.39 0.12 0.00 0.04 0.01 6 6 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.02 0.02 -0.05 7 1 0.12 -0.03 -0.25 -0.12 0.03 0.24 -0.15 0.03 0.28 8 1 0.05 -0.07 0.09 0.03 -0.03 0.04 0.22 -0.28 0.31 9 1 0.40 0.12 0.04 -0.18 -0.06 -0.02 0.15 0.05 0.00 10 6 0.00 -0.01 0.01 0.02 -0.04 -0.04 -0.01 0.03 -0.04 11 1 0.01 0.10 0.03 0.02 0.44 0.14 -0.01 -0.17 -0.06 12 1 -0.06 0.07 -0.08 -0.03 0.04 -0.06 0.23 -0.28 0.32 13 1 0.02 -0.01 -0.03 -0.18 0.03 0.35 -0.14 0.03 0.26 14 6 -0.04 -0.03 -0.02 0.00 -0.03 0.00 -0.03 0.03 -0.02 15 1 0.44 0.13 0.03 0.07 0.01 0.01 0.20 0.07 0.01 16 1 0.05 -0.08 0.08 -0.10 0.12 -0.14 0.20 -0.25 0.29 17 1 0.00 0.31 0.10 0.01 0.28 0.09 -0.01 -0.20 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.40934 545.42304 545.42833 X 0.99998 0.00646 0.00256 Y -0.00653 0.99965 0.02572 Z -0.00240 -0.02574 0.99967 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15880 0.15880 Rotational constants (GHZ): 3.30897 3.30888 3.30885 Zero-point vibrational energy 400889.4 (Joules/Mol) 95.81487 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.02 276.95 277.40 277.54 318.00 (Kelvin) 318.50 386.97 387.23 387.50 883.94 1085.73 1086.08 1086.25 1181.98 1182.40 1182.67 1398.27 1398.36 1457.50 1457.52 1457.56 1957.17 1957.48 1957.56 1997.15 2091.39 2091.50 2091.57 2102.23 2102.32 2130.44 2130.47 2130.54 4407.26 4407.29 4407.35 4410.31 4541.59 4541.61 4542.30 4542.31 4542.33 4545.03 4545.09 4545.10 Zero-point correction= 0.152691 (Hartree/Particle) Thermal correction to Energy= 0.161221 Thermal correction to Enthalpy= 0.162166 Thermal correction to Gibbs Free Energy= 0.121150 Sum of electronic and zero-point Energies= -500.674319 Sum of electronic and thermal Energies= -500.665789 Sum of electronic and thermal Enthalpies= -500.664845 Sum of electronic and thermal Free Energies= -500.705860 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.168 30.304 86.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.391 24.342 20.299 Vibration 1 0.621 1.895 2.585 Vibration 2 0.634 1.850 2.204 Vibration 3 0.635 1.850 2.201 Vibration 4 0.635 1.850 2.200 Vibration 5 0.648 1.809 1.951 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.602 Vibration 9 0.674 1.730 1.601 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.188335D-55 -55.725069 -128.311712 Total V=0 0.321835D+15 14.507633 33.405060 Vib (Bot) 0.382373D-68 -68.417513 -157.537146 Vib (Bot) 1 0.128808D+01 0.109943 0.253152 Vib (Bot) 2 0.103880D+01 0.016533 0.038068 Vib (Bot) 3 0.103699D+01 0.015776 0.036325 Vib (Bot) 4 0.103644D+01 0.015544 0.035792 Vib (Bot) 5 0.894572D+00 -0.048385 -0.111410 Vib (Bot) 6 0.893023D+00 -0.049137 -0.113143 Vib (Bot) 7 0.718945D+00 -0.143304 -0.329970 Vib (Bot) 8 0.718394D+00 -0.143637 -0.330737 Vib (Bot) 9 0.717830D+00 -0.143979 -0.331523 Vib (Bot) 10 0.239447D+00 -0.620790 -1.429422 Vib (V=0) 0.653414D+02 1.815189 4.179626 Vib (V=0) 1 0.188172D+01 0.274555 0.632186 Vib (V=0) 2 0.165287D+01 0.218239 0.502513 Vib (V=0) 3 0.165124D+01 0.217810 0.501527 Vib (V=0) 4 0.165074D+01 0.217679 0.501225 Vib (V=0) 5 0.152482D+01 0.183219 0.421877 Vib (V=0) 6 0.152347D+01 0.182834 0.420990 Vib (V=0) 7 0.137572D+01 0.138529 0.318976 Vib (V=0) 8 0.137527D+01 0.138387 0.318647 Vib (V=0) 9 0.137480D+01 0.138240 0.318310 Vib (V=0) 10 0.105438D+01 0.022996 0.052951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144193D+06 5.158943 11.878906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000007664 0.000004829 -0.000006539 2 6 0.000001512 -0.000006519 0.000010397 3 1 -0.000019167 -0.000004624 -0.000023540 4 1 0.000027698 -0.000010678 -0.000002746 5 1 0.000000676 0.000028536 0.000012688 6 6 0.000001486 0.000009180 0.000004709 7 1 -0.000012449 -0.000004580 -0.000029809 8 1 -0.000014361 -0.000015065 0.000022316 9 1 0.000026752 -0.000004402 -0.000001765 10 6 0.000008866 -0.000003957 -0.000002843 11 1 -0.000002122 0.000029302 0.000008386 12 1 -0.000011183 -0.000020032 0.000021136 13 1 -0.000008749 -0.000003393 -0.000027214 14 6 -0.000002897 -0.000002839 -0.000004971 15 1 0.000031878 -0.000005739 -0.000003098 16 1 -0.000015664 -0.000019453 0.000020046 17 1 -0.000004613 0.000029433 0.000002847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031878 RMS 0.000015202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032865 RMS 0.000012317 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 --- 0.00116 0.00171 0.00172 0.00172 0.02966 Eigenvalues --- 0.02970 0.02974 0.03894 0.03894 0.03894 Eigenvalues --- 0.03951 0.03955 0.04407 0.04408 0.04408 Eigenvalues --- 0.07233 0.07249 0.11491 0.11494 0.11494 Eigenvalues --- 0.11695 0.11698 0.11702 0.11737 0.14099 Eigenvalues --- 0.14101 0.14102 0.15769 0.15770 0.22357 Eigenvalues --- 0.22367 0.22371 0.23067 0.34492 0.34493 Eigenvalues --- 0.34496 0.34497 0.34497 0.34577 0.34578 Eigenvalues --- 0.34578 0.34963 0.34963 0.34964 0.34992 Angle between quadratic step and forces= 82.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054476 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43251 -0.00001 0.00000 -0.00006 -0.00006 3.43245 R2 3.43253 -0.00002 0.00000 -0.00008 -0.00008 3.43245 R3 3.43254 -0.00001 0.00000 -0.00006 -0.00006 3.43248 R4 3.43253 -0.00002 0.00000 -0.00009 -0.00009 3.43244 R5 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R6 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06602 R7 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R8 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R9 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R10 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06603 R11 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R12 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R13 2.06611 -0.00003 0.00000 -0.00008 -0.00008 2.06603 R14 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R15 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R16 2.06611 -0.00003 0.00000 -0.00008 -0.00008 2.06602 A1 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91067 0.00000 0.00000 -0.00005 -0.00005 1.91063 A3 1.91060 0.00000 0.00000 0.00005 0.00005 1.91065 A4 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A5 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A6 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91065 A7 1.91854 0.00001 0.00000 0.00006 0.00006 1.91860 A8 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A9 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A10 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90259 A11 1.90264 0.00000 0.00000 -0.00003 -0.00003 1.90261 A12 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A13 1.91859 0.00000 0.00000 -0.00005 -0.00005 1.91854 A14 1.91858 0.00000 0.00000 0.00005 0.00005 1.91862 A15 1.91857 0.00000 0.00000 0.00005 0.00005 1.91862 A16 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90259 A17 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A18 1.90263 0.00000 0.00000 -0.00002 -0.00002 1.90261 A19 1.91858 0.00000 0.00000 -0.00004 -0.00004 1.91854 A20 1.91857 0.00000 0.00000 0.00005 0.00005 1.91862 A21 1.91859 0.00001 0.00000 0.00006 0.00006 1.91865 A22 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90259 A23 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90260 A24 1.90264 0.00000 0.00000 -0.00003 -0.00003 1.90260 A25 1.91854 0.00000 0.00000 -0.00001 -0.00001 1.91853 A26 1.91860 0.00000 0.00000 -0.00003 -0.00003 1.91858 A27 1.91857 0.00001 0.00000 0.00012 0.00012 1.91868 A28 1.90263 0.00000 0.00000 -0.00004 -0.00004 1.90258 A29 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A30 1.90265 -0.00001 0.00000 -0.00004 -0.00004 1.90261 D1 -1.04840 0.00000 0.00000 0.00129 0.00129 -1.04711 D2 1.04597 0.00000 0.00000 0.00129 0.00129 1.04726 D3 3.14038 0.00000 0.00000 0.00128 0.00128 -3.14153 D4 1.04602 0.00000 0.00000 0.00128 0.00128 1.04730 D5 3.14039 0.00000 0.00000 0.00128 0.00128 -3.14151 D6 -1.04839 0.00000 0.00000 0.00127 0.00127 -1.04712 D7 3.14045 0.00000 0.00000 0.00126 0.00126 -3.14147 D8 -1.04837 0.00000 0.00000 0.00127 0.00127 -1.04710 D9 1.04604 0.00000 0.00000 0.00126 0.00126 1.04730 D10 1.04701 0.00000 0.00000 0.00023 0.00023 1.04724 D11 3.14141 0.00000 0.00000 0.00019 0.00019 -3.14158 D12 -1.04738 0.00000 0.00000 0.00023 0.00023 -1.04715 D13 -1.04743 0.00000 0.00000 0.00028 0.00028 -1.04716 D14 1.04697 0.00000 0.00000 0.00024 0.00024 1.04721 D15 3.14136 0.00000 0.00000 0.00028 0.00028 -3.14154 D16 3.14134 0.00000 0.00000 0.00029 0.00029 -3.14156 D17 -1.04745 0.00000 0.00000 0.00025 0.00025 -1.04720 D18 1.04695 0.00000 0.00000 0.00029 0.00029 1.04724 D19 1.04703 0.00000 0.00000 0.00022 0.00022 1.04726 D20 3.14141 0.00000 0.00000 0.00020 0.00020 -3.14157 D21 -1.04736 0.00000 0.00000 0.00023 0.00023 -1.04713 D22 3.14145 0.00000 0.00000 0.00020 0.00020 -3.14154 D23 -1.04736 0.00000 0.00000 0.00017 0.00017 -1.04719 D24 1.04705 0.00000 0.00000 0.00020 0.00020 1.04726 D25 -1.04736 0.00000 0.00000 0.00020 0.00020 -1.04716 D26 1.04702 0.00000 0.00000 0.00018 0.00018 1.04719 D27 3.14143 0.00000 0.00000 0.00020 0.00020 -3.14155 D28 1.04706 0.00000 0.00000 0.00071 0.00071 1.04777 D29 3.14145 0.00000 0.00000 0.00063 0.00063 -3.14110 D30 -1.04730 0.00000 0.00000 0.00064 0.00064 -1.04665 D31 -1.04729 0.00000 0.00000 0.00069 0.00069 -1.04660 D32 1.04710 0.00000 0.00000 0.00061 0.00061 1.04772 D33 3.14154 0.00000 0.00000 0.00063 0.00063 -3.14102 D34 3.14150 0.00000 0.00000 0.00068 0.00068 -3.14101 D35 -1.04729 0.00000 0.00000 0.00060 0.00060 -1.04669 D36 1.04714 0.00000 0.00000 0.00061 0.00061 1.04775 Item Value Threshold Converged? 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00285\\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 20 minutes 36.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 22:30:37 2015.