Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86444/Gau-1706.inp" -scrdir="/home/scan-user-1/run/86444/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1707. 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 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343781.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- [P(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.27747 0.61043 1.48306 H 1.37072 0.61534 1.49051 H -0.08336 1.64243 1.49069 H -0.08252 0.10067 2.38075 C 0.27765 -1.95847 0.0001 H -0.08273 -2.48103 0.89023 H -0.08264 -2.48111 -0.89003 H 1.37091 -1.96727 0.00016 C -2.14416 -0.24594 -0.0001 H -2.5167 0.78192 -0.00016 H -2.5168 -0.75986 -0.89022 H -2.51689 -0.75979 0.89002 C 0.27763 0.61031 -1.48306 H 1.37088 0.61522 -1.4904 H -0.08226 0.10048 -2.38075 H -0.0832 1.64231 -1.49082 P -0.32777 -0.24598 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,17) 1.8164 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8164 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,17) 1.8164 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! R16 R(13,17) 1.8164 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0105 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0116 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9308 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0092 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9249 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9288 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0116 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0098 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9267 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0098 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9267 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9312 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0111 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.011 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9238 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0103 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9298 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9298 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0116 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0105 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9307 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0093 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9288 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9249 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4766 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.466 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4709 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4714 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4766 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4659 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0319 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.9678 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9777 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -179.9685 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9682 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0219 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -59.9716 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0287 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9812 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.997 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.9999 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -179.9969 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9967 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9997 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -59.9972 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0032 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.003 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9965 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9999 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.9967 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9955 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.001 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0024 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0025 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0009 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.9957 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9775 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0321 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9676 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.981 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9714 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0289 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0221 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9683 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.968 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 6 0 0.277470 0.610429 1.483061 2 1 0 1.370722 0.615340 1.490512 3 1 0 -0.083360 1.642433 1.490692 4 1 0 -0.082521 0.100668 2.380746 5 6 0 0.277648 -1.958467 0.000101 6 1 0 -0.082733 -2.481034 0.890233 7 1 0 -0.082639 -2.481106 -0.890026 8 1 0 1.370908 -1.967265 0.000159 9 6 0 -2.144163 -0.245941 -0.000099 10 1 0 -2.516701 0.781923 -0.000159 11 1 0 -2.516795 -0.759860 -0.890222 12 1 0 -2.516892 -0.759791 0.890024 13 6 0 0.277631 0.610310 -1.483064 14 1 0 1.370884 0.615223 -1.490395 15 1 0 -0.082259 0.100475 -2.380747 16 1 0 -0.083201 1.642312 -1.490818 17 15 0 -0.327770 -0.245982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780246 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966209 3.168693 3.913907 3.168159 0.000000 6 H 3.168333 3.472808 4.166957 2.981076 1.093291 7 H 3.913925 4.167397 4.761449 4.166954 1.093291 8 H 3.168456 2.981778 4.167314 3.472175 1.093295 9 C 2.966048 3.913840 3.167858 3.168427 2.966128 10 H 3.168082 4.166762 2.980648 3.472470 3.913837 11 H 3.913832 4.761497 4.166698 4.167185 3.168319 12 H 3.168226 4.167147 3.471824 2.981410 3.168318 13 C 2.966125 3.168127 3.168409 3.913882 2.966209 14 H 3.168125 2.980907 3.472300 4.166880 3.168694 15 H 3.913882 4.166880 4.167214 4.761493 3.168156 16 H 3.168410 3.472304 2.981510 4.167214 3.913906 17 P 1.816377 2.418342 2.418266 2.418319 1.816352 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168253 3.168251 3.913909 0.000000 10 H 4.167000 4.166999 4.761464 1.093293 0.000000 11 H 3.472336 2.981242 4.167114 1.093291 1.780255 12 H 2.981243 3.472332 4.167114 1.093292 1.780255 13 C 3.913925 3.168334 3.168454 2.966047 3.168083 14 H 4.167397 3.472812 2.981777 3.913840 4.166762 15 H 4.166953 2.981075 3.472169 3.168428 3.472474 16 H 4.761448 4.166957 4.167312 3.167855 2.980647 17 P 2.418267 2.418267 2.418330 1.816393 2.418265 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168224 3.913832 0.000000 14 H 4.167146 4.761498 1.093289 0.000000 15 H 2.981410 4.167186 1.093292 1.780257 0.000000 16 H 3.471819 4.166696 1.093292 1.780246 1.780235 17 P 2.418346 2.418346 1.816377 2.418342 2.418319 16 17 16 H 0.000000 17 P 2.418265 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091636 3.3090396 3.3089222 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812284803 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.827011717 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377517 0.377511 0.377514 -0.032263 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 -0.001793 -0.000137 3 H 0.377511 -0.016360 0.484061 -0.016362 0.001668 0.000006 4 H 0.377514 -0.016359 -0.016362 0.484054 -0.001796 0.000785 5 C -0.032263 -0.001793 0.001668 -0.001796 5.135733 0.377513 6 H -0.001796 -0.000137 0.000006 0.000785 0.377513 0.484051 7 H 0.001668 0.000006 -0.000029 0.000006 0.377513 -0.016359 8 H -0.001794 0.000784 0.000006 -0.000137 0.377516 -0.016361 9 C -0.032272 0.001668 -0.001798 -0.001794 -0.032268 -0.001796 10 H -0.001796 0.000006 0.000786 -0.000137 0.001668 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001794 -0.000137 12 H -0.001794 0.000006 -0.000137 0.000785 -0.001794 0.000785 13 C -0.032267 -0.001796 -0.001794 0.001668 -0.032263 0.001668 14 H -0.001796 0.000786 -0.000137 0.000006 -0.001793 0.000006 15 H 0.001668 0.000006 0.000006 -0.000029 -0.001796 0.000006 16 H -0.001794 -0.000137 0.000784 0.000006 0.001668 -0.000029 17 P 0.345291 -0.021438 -0.021431 -0.021434 0.345288 -0.021432 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032272 -0.001796 0.001668 -0.001794 2 H 0.000006 0.000784 0.001668 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001798 0.000786 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001794 -0.000137 0.000006 0.000785 5 C 0.377513 0.377516 -0.032268 0.001668 -0.001794 -0.001794 6 H -0.016359 -0.016361 -0.001796 0.000006 -0.000137 0.000785 7 H 0.484051 -0.016361 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016361 0.484050 0.001668 -0.000029 0.000006 0.000006 9 C -0.001796 0.001668 5.135750 0.377511 0.377515 0.377515 10 H 0.000006 -0.000029 0.377511 0.484065 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377515 -0.016360 0.484057 -0.016360 12 H -0.000137 0.000006 0.377515 -0.016360 -0.016360 0.484057 13 C -0.001796 -0.001794 -0.032272 -0.001796 -0.001794 0.001668 14 H -0.000137 0.000784 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001794 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001798 0.000786 -0.000137 0.000006 17 P -0.021432 -0.021437 0.345296 -0.021434 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032267 -0.001796 0.001668 -0.001794 0.345291 2 H -0.001796 0.000786 0.000006 -0.000137 -0.021438 3 H -0.001794 -0.000137 0.000006 0.000784 -0.021431 4 H 0.001668 0.000006 -0.000029 0.000006 -0.021434 5 C -0.032263 -0.001793 -0.001796 0.001668 0.345288 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021432 7 H -0.001796 -0.000137 0.000785 0.000006 -0.021432 8 H -0.001794 0.000784 -0.000137 0.000006 -0.021437 9 C -0.032272 0.001668 -0.001794 -0.001798 0.345296 10 H -0.001796 0.000006 -0.000137 0.000786 -0.021434 11 H -0.001794 0.000006 0.000785 -0.000137 -0.021436 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135742 0.377517 0.377514 0.377511 0.345291 14 H 0.377517 0.484052 -0.016359 -0.016360 -0.021438 15 H 0.377514 -0.016359 0.484054 -0.016362 -0.021434 16 H 0.377511 -0.016360 -0.016362 0.484061 -0.021431 17 P 0.345291 -0.021438 -0.021434 -0.021431 13.150633 Mulliken charges: 1 1 C -0.511010 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511008 6 H 0.193222 7 H 0.193222 8 H 0.193225 9 C -0.511008 10 H 0.193211 11 H 0.193216 12 H 0.193216 13 C -0.511010 14 H 0.193219 15 H 0.193219 16 H 0.193217 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068661 9 C 0.068636 13 C 0.068645 17 P 0.725412 Electronic spatial extent (au): = 633.0945 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5745 Y= -1.1814 Z= 0.0000 Tot= 1.9684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7485 YY= -30.9728 ZZ= -31.2639 XY= 0.3870 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2466 YY= 0.0223 ZZ= -0.2688 XY= 0.3870 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.2907 YYY= 21.3714 ZZZ= 0.0000 XYY= 11.2997 XXY= 7.5635 XXZ= -0.0002 XZZ= 11.3953 YZZ= 9.3086 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.1713 YYYY= -244.7723 ZZZZ= -235.0192 XXXY= -6.9499 XXXZ= 0.0011 YYYX= -13.4317 YYYZ= -0.0005 ZZZX= -0.0013 ZZZY= 0.0009 XXYY= -88.2506 XXZZ= -86.3952 YYZZ= -81.0277 XXYZ= -0.0005 YYXZ= 0.0004 ZZXY= 2.2431 N-N= 2.626812284803D+02 E-N=-1.693579599837D+03 KE= 4.978542989186D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000813 -0.000000506 0.000000405 2 1 -0.000000035 -0.000000828 -0.000000056 3 1 0.000000802 -0.000000036 -0.000000083 4 1 0.000000244 -0.000000016 -0.000000194 5 6 -0.000000792 -0.000000362 0.000000396 6 1 -0.000000982 -0.000000042 -0.000000166 7 1 -0.000001138 -0.000000190 -0.000000178 8 1 -0.000000800 -0.000000750 0.000000005 9 6 0.000000083 0.000000549 0.000000377 10 1 0.000000407 0.000001301 -0.000000016 11 1 -0.000000359 0.000000905 -0.000000172 12 1 -0.000000225 0.000001086 -0.000000159 13 6 0.000001148 -0.000000633 -0.000000166 14 1 -0.000000144 -0.000000772 0.000000081 15 1 0.000000088 -0.000000088 0.000000000 16 1 0.000000760 0.000000189 0.000000010 17 15 0.000000129 0.000000192 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000111 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 0.00948 0.00948 0.00948 0.05320 Eigenvalues --- 0.05321 0.05322 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06103 0.06103 0.06103 0.06103 Eigenvalues --- 0.14692 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 0.24867 Eigenvalues --- 0.24868 0.24868 0.24870 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 RFO step: Lambda= 0.00000000D+00 EMin= 9.47404233D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 D1 1.04775 0.00000 0.00000 0.00000 0.00000 1.04776 D2 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D3 -1.04681 0.00000 0.00000 0.00000 0.00000 -1.04681 D4 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D5 -1.04664 0.00000 0.00000 0.00000 0.00000 -1.04664 D6 1.04758 0.00000 0.00000 0.00000 0.00000 1.04758 D7 -1.04670 0.00000 0.00000 0.00000 0.00000 -1.04670 D8 1.04770 0.00000 0.00000 0.00000 0.00000 1.04770 D9 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D13 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D14 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D15 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D16 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D19 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D22 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D23 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D24 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D25 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D26 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D27 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D28 1.04681 0.00000 0.00000 0.00000 0.00000 1.04681 D29 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D30 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D31 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D32 1.04670 0.00000 0.00000 0.00000 0.00000 1.04670 D33 -1.04770 0.00000 0.00000 0.00000 0.00000 -1.04770 D34 -1.04758 0.00000 0.00000 0.00000 0.00000 -1.04758 D35 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D36 1.04664 0.00000 0.00000 0.00000 0.00000 1.04664 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.691353D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0116 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9308 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0092 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9249 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0116 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0098 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9267 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0098 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9267 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9312 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0111 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.011 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9238 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0103 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9298 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9298 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0116 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0105 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9307 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0093 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9288 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9249 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4766 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.466 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4709 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4714 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4766 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4659 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0319 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9678 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9777 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9685 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9682 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0219 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9716 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0287 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9812 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.997 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9999 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9969 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9967 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9997 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9972 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0032 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9999 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.003 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9965 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9999 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9967 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9955 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.001 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0024 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0025 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0009 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9957 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9775 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0321 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9676 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.981 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9714 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0289 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0221 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9683 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277470 0.610429 1.483061 2 1 0 1.370722 0.615340 1.490512 3 1 0 -0.083360 1.642433 1.490692 4 1 0 -0.082521 0.100668 2.380746 5 6 0 0.277648 -1.958467 0.000101 6 1 0 -0.082733 -2.481034 0.890233 7 1 0 -0.082639 -2.481106 -0.890026 8 1 0 1.370908 -1.967265 0.000159 9 6 0 -2.144163 -0.245941 -0.000099 10 1 0 -2.516701 0.781923 -0.000159 11 1 0 -2.516795 -0.759860 -0.890222 12 1 0 -2.516892 -0.759791 0.890024 13 6 0 0.277631 0.610310 -1.483064 14 1 0 1.370884 0.615223 -1.490395 15 1 0 -0.082259 0.100475 -2.380747 16 1 0 -0.083201 1.642312 -1.490818 17 15 0 -0.327770 -0.245982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780246 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966209 3.168693 3.913907 3.168159 0.000000 6 H 3.168333 3.472808 4.166957 2.981076 1.093291 7 H 3.913925 4.167397 4.761449 4.166954 1.093291 8 H 3.168456 2.981778 4.167314 3.472175 1.093295 9 C 2.966048 3.913840 3.167858 3.168427 2.966128 10 H 3.168082 4.166762 2.980648 3.472470 3.913837 11 H 3.913832 4.761497 4.166698 4.167185 3.168319 12 H 3.168226 4.167147 3.471824 2.981410 3.168318 13 C 2.966125 3.168127 3.168409 3.913882 2.966209 14 H 3.168125 2.980907 3.472300 4.166880 3.168694 15 H 3.913882 4.166880 4.167214 4.761493 3.168156 16 H 3.168410 3.472304 2.981510 4.167214 3.913906 17 P 1.816377 2.418342 2.418266 2.418319 1.816352 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168253 3.168251 3.913909 0.000000 10 H 4.167000 4.166999 4.761464 1.093293 0.000000 11 H 3.472336 2.981242 4.167114 1.093291 1.780255 12 H 2.981243 3.472332 4.167114 1.093292 1.780255 13 C 3.913925 3.168334 3.168454 2.966047 3.168083 14 H 4.167397 3.472812 2.981777 3.913840 4.166762 15 H 4.166953 2.981075 3.472169 3.168428 3.472474 16 H 4.761448 4.166957 4.167312 3.167855 2.980647 17 P 2.418267 2.418267 2.418330 1.816393 2.418265 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168224 3.913832 0.000000 14 H 4.167146 4.761498 1.093289 0.000000 15 H 2.981410 4.167186 1.093292 1.780257 0.000000 16 H 3.471819 4.166696 1.093292 1.780246 1.780235 17 P 2.418346 2.418346 1.816377 2.418342 2.418319 16 17 16 H 0.000000 17 P 2.418265 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091636 3.3090396 3.3089222 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\26- Jan-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine opt=vtight\\[P(CH3)4]+ frequency\\1,1\C,0.27747,0.610429,1.483061 \H,1.370722,0.61534,1.490512\H,-0.08336,1.642433,1.490692\H,-0.082521, 0.100668,2.380746\C,0.277648,-1.958467,0.000101\H,-0.082733,-2.481034, 0.890233\H,-0.082639,-2.481106,-0.890026\H,1.370908,-1.967265,0.000159 \C,-2.144163,-0.245941,-0.000099\H,-2.516701,0.781923,-0.000159\H,-2.5 16795,-0.75986,-0.890222\H,-2.516892,-0.759791,0.890024\C,0.277631,0.6 1031,-1.483064\H,1.370884,0.615223,-1.490395\H,-0.082259,0.100475,-2.3 80747\H,-0.083201,1.642312,-1.490818\P,-0.32777,-0.245982,0.\\Version= ES64L-G09RevD.01\HF=-500.8270117\RMSD=3.151e-09\RMSF=5.350e-07\Dipole= 0.0000792,-0.0000526,0.0000005\Quadrupole=0.183306,0.0165618,-0.199867 9,0.2877328,-0.000001,0.0000032\PG=C01 [X(C4H12P1)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 1 minutes 37.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:22:36 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=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=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------------------- [P(CH3)4]+ frequency -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.27747,0.610429,1.483061 H,0,1.370722,0.61534,1.490512 H,0,-0.08336,1.642433,1.490692 H,0,-0.082521,0.100668,2.380746 C,0,0.277648,-1.958467,0.000101 H,0,-0.082733,-2.481034,0.890233 H,0,-0.082639,-2.481106,-0.890026 H,0,1.370908,-1.967265,0.000159 C,0,-2.144163,-0.245941,-0.000099 H,0,-2.516701,0.781923,-0.000159 H,0,-2.516795,-0.75986,-0.890222 H,0,-2.516892,-0.759791,0.890024 C,0,0.277631,0.61031,-1.483064 H,0,1.370884,0.615223,-1.490395 H,0,-0.082259,0.100475,-2.380747 H,0,-0.083201,1.642312,-1.490818 P,0,-0.32777,-0.245982,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8164 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8164 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8164 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0105 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0116 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9308 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0092 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9249 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9288 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0116 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0098 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9267 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0098 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9267 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9312 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0111 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.011 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9238 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0103 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9298 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9298 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0116 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0105 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9307 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0093 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9288 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9249 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4766 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.466 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4709 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4714 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4766 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4659 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 60.0319 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -179.9678 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -59.9777 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -179.9685 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -59.9682 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0219 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -59.9716 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0287 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -179.9812 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.997 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -59.9999 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -179.9969 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9967 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 59.9997 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -59.9972 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0032 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.003 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 59.9965 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 179.9999 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -59.9967 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 179.9955 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.001 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0024 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0025 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0009 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.9957 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 59.9775 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0321 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 179.9676 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 179.981 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 59.9714 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -60.0289 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.0221 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 179.9683 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 59.968 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 0.277470 0.610429 1.483061 2 1 0 1.370722 0.615340 1.490512 3 1 0 -0.083360 1.642433 1.490692 4 1 0 -0.082521 0.100668 2.380746 5 6 0 0.277648 -1.958467 0.000101 6 1 0 -0.082733 -2.481034 0.890233 7 1 0 -0.082639 -2.481106 -0.890026 8 1 0 1.370908 -1.967265 0.000159 9 6 0 -2.144163 -0.245941 -0.000099 10 1 0 -2.516701 0.781923 -0.000159 11 1 0 -2.516795 -0.759860 -0.890222 12 1 0 -2.516892 -0.759791 0.890024 13 6 0 0.277631 0.610310 -1.483064 14 1 0 1.370884 0.615223 -1.490395 15 1 0 -0.082259 0.100475 -2.380747 16 1 0 -0.083201 1.642312 -1.490818 17 15 0 -0.327770 -0.245982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780246 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966209 3.168693 3.913907 3.168159 0.000000 6 H 3.168333 3.472808 4.166957 2.981076 1.093291 7 H 3.913925 4.167397 4.761449 4.166954 1.093291 8 H 3.168456 2.981778 4.167314 3.472175 1.093295 9 C 2.966048 3.913840 3.167858 3.168427 2.966128 10 H 3.168082 4.166762 2.980648 3.472470 3.913837 11 H 3.913832 4.761497 4.166698 4.167185 3.168319 12 H 3.168226 4.167147 3.471824 2.981410 3.168318 13 C 2.966125 3.168127 3.168409 3.913882 2.966209 14 H 3.168125 2.980907 3.472300 4.166880 3.168694 15 H 3.913882 4.166880 4.167214 4.761493 3.168156 16 H 3.168410 3.472304 2.981510 4.167214 3.913906 17 P 1.816377 2.418342 2.418266 2.418319 1.816352 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168253 3.168251 3.913909 0.000000 10 H 4.167000 4.166999 4.761464 1.093293 0.000000 11 H 3.472336 2.981242 4.167114 1.093291 1.780255 12 H 2.981243 3.472332 4.167114 1.093292 1.780255 13 C 3.913925 3.168334 3.168454 2.966047 3.168083 14 H 4.167397 3.472812 2.981777 3.913840 4.166762 15 H 4.166953 2.981075 3.472169 3.168428 3.472474 16 H 4.761448 4.166957 4.167312 3.167855 2.980647 17 P 2.418267 2.418267 2.418330 1.816393 2.418265 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168224 3.913832 0.000000 14 H 4.167146 4.761498 1.093289 0.000000 15 H 2.981410 4.167186 1.093292 1.780257 0.000000 16 H 3.471819 4.166696 1.093292 1.780246 1.780235 17 P 2.418346 2.418346 1.816377 2.418342 2.418319 16 17 16 H 0.000000 17 P 2.418265 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091636 3.3090396 3.3089222 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812284803 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 off. 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=48791460. 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) = -500.827011717 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -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 0.10546305D+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 2.73D+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 3.49D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.09D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.21D-05. 12 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.65D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 270 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. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377517 0.377511 0.377514 -0.032263 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 -0.001793 -0.000137 3 H 0.377511 -0.016360 0.484061 -0.016362 0.001668 0.000006 4 H 0.377514 -0.016359 -0.016362 0.484054 -0.001796 0.000785 5 C -0.032263 -0.001793 0.001668 -0.001796 5.135733 0.377513 6 H -0.001796 -0.000137 0.000006 0.000785 0.377513 0.484051 7 H 0.001668 0.000006 -0.000029 0.000006 0.377513 -0.016359 8 H -0.001794 0.000784 0.000006 -0.000137 0.377516 -0.016361 9 C -0.032272 0.001668 -0.001798 -0.001794 -0.032268 -0.001796 10 H -0.001796 0.000006 0.000786 -0.000137 0.001668 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001794 -0.000137 12 H -0.001794 0.000006 -0.000137 0.000785 -0.001794 0.000785 13 C -0.032267 -0.001796 -0.001794 0.001668 -0.032263 0.001668 14 H -0.001796 0.000786 -0.000137 0.000006 -0.001793 0.000006 15 H 0.001668 0.000006 0.000006 -0.000029 -0.001796 0.000006 16 H -0.001794 -0.000137 0.000784 0.000006 0.001668 -0.000029 17 P 0.345291 -0.021438 -0.021431 -0.021434 0.345288 -0.021432 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032272 -0.001796 0.001668 -0.001794 2 H 0.000006 0.000784 0.001668 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001798 0.000786 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001794 -0.000137 0.000006 0.000785 5 C 0.377513 0.377516 -0.032268 0.001668 -0.001794 -0.001794 6 H -0.016359 -0.016361 -0.001796 0.000006 -0.000137 0.000785 7 H 0.484051 -0.016361 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016361 0.484050 0.001668 -0.000029 0.000006 0.000006 9 C -0.001796 0.001668 5.135750 0.377511 0.377515 0.377515 10 H 0.000006 -0.000029 0.377511 0.484065 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377515 -0.016360 0.484057 -0.016360 12 H -0.000137 0.000006 0.377515 -0.016360 -0.016360 0.484057 13 C -0.001796 -0.001794 -0.032272 -0.001796 -0.001794 0.001668 14 H -0.000137 0.000784 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001794 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001798 0.000786 -0.000137 0.000006 17 P -0.021432 -0.021437 0.345296 -0.021434 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032267 -0.001796 0.001668 -0.001794 0.345291 2 H -0.001796 0.000786 0.000006 -0.000137 -0.021438 3 H -0.001794 -0.000137 0.000006 0.000784 -0.021431 4 H 0.001668 0.000006 -0.000029 0.000006 -0.021434 5 C -0.032263 -0.001793 -0.001796 0.001668 0.345288 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021432 7 H -0.001796 -0.000137 0.000785 0.000006 -0.021432 8 H -0.001794 0.000784 -0.000137 0.000006 -0.021437 9 C -0.032272 0.001668 -0.001794 -0.001798 0.345296 10 H -0.001796 0.000006 -0.000137 0.000786 -0.021434 11 H -0.001794 0.000006 0.000785 -0.000137 -0.021436 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135742 0.377517 0.377514 0.377511 0.345291 14 H 0.377517 0.484052 -0.016359 -0.016360 -0.021438 15 H 0.377514 -0.016359 0.484054 -0.016362 -0.021434 16 H 0.377511 -0.016360 -0.016362 0.484061 -0.021431 17 P 0.345291 -0.021438 -0.021434 -0.021431 13.150633 Mulliken charges: 1 1 C -0.511010 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511008 6 H 0.193222 7 H 0.193222 8 H 0.193225 9 C -0.511008 10 H 0.193211 11 H 0.193217 12 H 0.193216 13 C -0.511010 14 H 0.193219 15 H 0.193219 16 H 0.193217 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068661 9 C 0.068636 13 C 0.068645 17 P 0.725412 APT charges: 1 1 C -0.269678 2 H 0.068831 3 H 0.068823 4 H 0.068828 5 C -0.269688 6 H 0.068823 7 H 0.068823 8 H 0.068840 9 C -0.269653 10 H 0.068806 11 H 0.068822 12 H 0.068822 13 C -0.269678 14 H 0.068831 15 H 0.068828 16 H 0.068823 17 P 1.252794 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063195 5 C -0.063201 9 C -0.063203 13 C -0.063195 17 P 1.252794 Electronic spatial extent (au): = 633.0945 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5745 Y= -1.1814 Z= 0.0000 Tot= 1.9684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7485 YY= -30.9728 ZZ= -31.2639 XY= 0.3870 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2466 YY= 0.0223 ZZ= -0.2688 XY= 0.3870 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.2907 YYY= 21.3714 ZZZ= 0.0000 XYY= 11.2997 XXY= 7.5635 XXZ= -0.0002 XZZ= 11.3953 YZZ= 9.3086 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.1713 YYYY= -244.7723 ZZZZ= -235.0192 XXXY= -6.9499 XXXZ= 0.0011 YYYX= -13.4317 YYYZ= -0.0005 ZZZX= -0.0013 ZZZY= 0.0009 XXYY= -88.2506 XXZZ= -86.3952 YYZZ= -81.0277 XXYZ= -0.0005 YYXZ= 0.0004 ZZXY= 2.2431 N-N= 2.626812284803D+02 E-N=-1.693579601234D+03 KE= 4.978542992561D+02 Exact polarizability: 60.518 0.000 60.519 0.000 0.000 60.518 Approx polarizability: 83.288 -0.001 83.291 0.000 0.000 83.290 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 --- -2.5541 0.0013 0.0018 0.0023 5.1184 7.5830 Low frequencies --- 156.4501 192.0518 192.2798 Diagonal vibrational polarizability: 3.5392097 3.5380391 3.5376735 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 -- 156.4495 192.0518 192.2796 Red. masses -- 1.0078 1.0256 1.0255 Frc consts -- 0.0145 0.0223 0.0223 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 2 1 0.00 -0.25 0.15 0.01 0.34 -0.21 0.01 -0.26 0.13 3 1 0.24 0.08 -0.15 -0.31 -0.12 0.21 0.24 0.06 -0.12 4 1 -0.24 0.17 0.00 0.35 -0.24 0.00 -0.21 0.13 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 6 1 0.23 0.08 0.14 -0.04 0.00 0.00 -0.11 -0.05 -0.10 7 1 -0.23 -0.08 0.14 -0.03 0.00 0.00 0.11 0.05 -0.10 8 1 0.00 0.00 -0.28 -0.02 -0.03 0.00 0.00 0.00 0.11 9 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.29 0.02 0.03 0.00 0.00 0.00 -0.39 11 1 0.00 0.25 -0.14 -0.01 0.03 0.00 -0.01 -0.35 0.22 12 1 0.00 -0.25 -0.14 -0.01 0.03 0.00 0.01 0.35 0.22 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 14 1 0.00 0.25 0.15 0.01 0.34 0.21 -0.01 0.26 0.13 15 1 0.24 -0.17 0.00 0.35 -0.24 0.00 0.20 -0.13 0.00 16 1 -0.24 -0.08 -0.15 -0.31 -0.12 -0.21 -0.24 -0.06 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 192.7434 221.3743 221.4394 Red. masses -- 1.0255 2.3359 2.3364 Frc consts -- 0.0224 0.0674 0.0675 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.08 -0.12 0.10 0.14 -0.10 0.00 2 1 0.02 -0.07 0.02 -0.08 -0.12 0.21 0.15 -0.21 -0.12 3 1 0.10 0.04 -0.07 -0.10 -0.12 0.21 0.24 -0.07 0.12 4 1 -0.05 0.08 0.00 -0.16 -0.24 0.00 0.20 -0.14 0.00 5 6 0.00 0.00 0.01 0.16 0.06 0.00 0.00 0.00 0.17 6 1 -0.40 -0.13 -0.23 0.26 0.00 0.00 -0.04 0.14 0.24 7 1 0.40 0.13 -0.23 0.26 0.00 0.00 0.05 -0.14 0.24 8 1 0.00 0.00 0.49 0.17 0.24 0.00 0.00 0.00 0.24 9 6 0.00 0.00 0.02 0.00 0.17 0.00 0.00 0.00 -0.17 10 1 0.00 0.00 0.31 0.17 0.24 0.00 0.00 0.00 -0.24 11 1 -0.01 0.24 -0.12 -0.09 0.24 0.00 0.15 0.00 -0.24 12 1 0.01 -0.25 -0.12 -0.09 0.24 0.00 -0.15 0.00 -0.24 13 6 -0.02 -0.01 -0.01 -0.08 -0.12 -0.10 -0.14 0.10 0.00 14 1 -0.02 0.07 0.02 -0.08 -0.12 -0.21 -0.15 0.21 -0.12 15 1 0.05 -0.08 0.00 -0.16 -0.24 0.00 -0.20 0.14 0.00 16 1 -0.09 -0.04 -0.07 -0.09 -0.12 -0.21 -0.25 0.07 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 268.9034 269.3136 269.4194 Red. masses -- 2.4724 2.4733 2.4738 Frc consts -- 0.1053 0.1057 0.1058 IR Inten -- 1.7682 1.7691 1.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.09 -0.08 -0.11 -0.05 -0.06 0.09 -0.10 2 1 0.12 -0.16 -0.33 -0.08 -0.12 0.06 -0.06 0.21 -0.08 3 1 0.24 0.01 -0.04 -0.08 -0.12 0.06 -0.16 0.06 -0.34 4 1 0.25 0.02 0.00 -0.16 -0.22 -0.14 -0.03 0.26 0.00 5 6 0.13 0.08 0.00 0.00 0.00 0.15 0.08 -0.12 0.00 6 1 0.27 -0.01 0.00 -0.07 0.22 0.25 0.11 -0.14 0.00 7 1 0.27 -0.01 0.00 0.08 -0.22 0.25 0.11 -0.14 0.00 8 1 0.13 0.36 0.00 0.00 0.00 0.26 0.08 -0.05 0.00 9 6 -0.14 0.02 0.00 0.00 0.00 0.15 0.02 0.15 0.00 10 1 -0.11 0.03 0.00 0.00 0.00 0.26 0.29 0.25 0.00 11 1 -0.15 0.03 0.00 -0.24 0.00 0.25 -0.12 0.26 0.00 12 1 -0.15 0.03 0.00 0.24 0.01 0.25 -0.12 0.26 0.00 13 6 0.11 -0.04 0.09 0.08 0.11 -0.05 -0.06 0.09 0.10 14 1 0.12 -0.16 0.33 0.08 0.12 0.06 -0.06 0.21 0.08 15 1 0.25 0.02 0.00 0.16 0.22 -0.14 -0.03 0.25 0.00 16 1 0.24 0.01 0.04 0.08 0.12 0.06 -0.16 0.06 0.34 17 15 -0.13 -0.01 0.00 0.00 0.00 -0.13 0.01 -0.13 0.00 10 11 12 A A A Frequencies -- 614.4335 754.9210 754.9819 Red. masses -- 3.9109 3.5817 3.5813 Frc consts -- 0.8699 1.2027 1.2027 IR Inten -- 0.0000 4.2156 4.2175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 0.01 0.07 0.15 -0.10 -0.15 -0.20 2 1 -0.09 -0.12 -0.20 0.02 -0.02 -0.09 -0.10 -0.13 -0.32 3 1 -0.08 -0.12 -0.20 0.14 0.11 0.13 -0.09 -0.14 -0.32 4 1 -0.08 -0.11 -0.20 0.18 0.16 0.27 -0.02 -0.03 -0.10 5 6 -0.09 0.24 0.00 -0.05 -0.01 0.00 0.00 0.00 0.05 6 1 -0.08 0.23 0.00 0.12 -0.10 0.02 0.07 -0.24 -0.06 7 1 -0.08 0.23 0.00 0.12 -0.10 -0.02 -0.07 0.24 -0.06 8 1 -0.09 0.23 0.00 -0.05 0.30 0.00 0.00 0.00 -0.09 9 6 0.26 0.00 0.00 0.30 -0.02 0.00 0.00 0.00 0.05 10 1 0.25 0.00 0.00 0.41 0.02 0.00 0.00 0.00 -0.09 11 1 0.25 0.00 0.00 0.26 0.03 -0.01 0.25 0.02 -0.06 12 1 0.25 0.00 0.00 0.26 0.03 0.01 -0.25 -0.02 -0.06 13 6 -0.09 -0.12 0.21 0.01 0.07 -0.15 0.10 0.15 -0.20 14 1 -0.09 -0.12 0.20 0.02 -0.02 0.09 0.10 0.13 -0.32 15 1 -0.08 -0.11 0.20 0.18 0.16 -0.27 0.02 0.03 -0.10 16 1 -0.08 -0.12 0.20 0.14 0.11 -0.13 0.09 0.14 -0.32 17 15 0.00 0.00 0.00 -0.17 -0.06 0.00 0.00 0.00 0.18 13 14 15 A A A Frequencies -- 755.2449 821.7886 822.0936 Red. masses -- 3.5842 1.1709 1.1709 Frc consts -- 1.2045 0.4659 0.4663 IR Inten -- 4.2345 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.10 0.06 0.01 -0.03 0.04 -0.02 0.00 2 1 0.06 0.19 0.17 0.05 0.14 0.37 0.03 0.16 0.17 3 1 -0.08 -0.04 -0.15 -0.15 -0.06 0.04 -0.14 -0.08 -0.17 4 1 0.03 0.17 0.18 -0.23 -0.15 -0.23 -0.08 0.06 0.00 5 6 -0.11 0.31 0.00 0.00 0.00 -0.01 -0.07 -0.03 0.00 6 1 -0.11 0.31 0.00 -0.02 0.05 0.01 0.23 -0.16 0.04 7 1 -0.11 0.31 0.00 0.02 -0.05 0.01 0.23 -0.16 -0.04 8 1 -0.11 0.31 0.00 0.00 0.00 0.03 -0.06 0.46 0.00 9 6 -0.11 -0.05 0.00 0.00 0.00 0.07 0.00 0.07 0.00 10 1 0.15 0.05 0.00 0.00 0.00 -0.17 -0.45 -0.10 0.00 11 1 -0.25 0.08 -0.02 0.38 0.04 -0.12 0.23 -0.16 0.04 12 1 -0.25 0.08 0.02 -0.38 -0.04 -0.12 0.23 -0.16 -0.04 13 6 0.06 0.01 -0.10 -0.06 -0.01 -0.03 0.04 -0.02 0.00 14 1 0.06 0.19 -0.17 -0.05 -0.14 0.37 0.03 0.16 -0.17 15 1 0.03 0.17 -0.18 0.23 0.15 -0.23 -0.08 0.06 0.00 16 1 -0.08 -0.04 0.15 0.15 0.06 0.04 -0.14 -0.08 0.17 17 15 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.1862 972.0348 972.0860 Red. masses -- 1.1710 1.3000 1.3001 Frc consts -- 0.4664 0.7237 0.7238 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.07 -0.05 0.00 -0.04 -0.05 0.05 2 1 -0.01 -0.18 0.01 0.06 0.22 0.24 -0.03 0.01 -0.22 3 1 0.12 0.10 0.37 -0.19 -0.13 -0.24 0.02 -0.03 -0.22 4 1 -0.04 -0.25 -0.21 -0.11 0.08 0.00 0.15 0.22 0.27 5 6 0.00 0.00 0.07 0.00 0.00 0.08 0.08 0.03 0.00 6 1 0.10 -0.38 -0.12 0.07 -0.32 -0.08 -0.17 0.14 -0.04 7 1 -0.10 0.38 -0.12 -0.07 0.32 -0.08 -0.17 0.14 0.04 8 1 0.00 0.00 -0.18 0.00 0.00 -0.14 0.07 -0.37 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.14 -0.37 -0.06 0.00 11 1 -0.08 0.00 0.02 -0.32 -0.04 0.08 0.19 -0.12 0.04 12 1 0.08 0.00 0.02 0.32 0.04 0.08 0.19 -0.12 -0.04 13 6 0.01 -0.06 -0.03 -0.07 0.05 0.00 -0.04 -0.05 -0.05 14 1 0.01 0.18 0.01 -0.06 -0.22 0.24 -0.03 0.01 0.22 15 1 0.04 0.25 -0.21 0.11 -0.08 0.00 0.15 0.22 -0.27 16 1 -0.12 -0.10 0.37 0.19 0.13 -0.24 0.02 -0.03 0.22 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.9357 1012.9924 1013.0548 Red. masses -- 1.5950 1.5947 1.5945 Frc consts -- 0.9642 0.9642 0.9641 IR Inten -- 77.7102 77.7078 77.7100 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.01 -0.02 -0.03 0.06 0.03 0.08 -0.03 2 1 0.08 0.27 0.32 -0.01 0.04 -0.12 0.03 -0.07 0.19 3 1 -0.24 -0.15 -0.22 0.05 0.00 -0.12 0.02 0.06 0.30 4 1 -0.19 0.07 -0.05 0.12 0.17 0.22 -0.10 -0.21 -0.23 5 6 0.08 0.00 0.00 0.00 0.00 0.10 0.06 0.05 0.00 6 1 -0.15 0.08 -0.05 0.07 -0.38 -0.10 -0.17 0.14 -0.03 7 1 -0.15 0.08 0.05 -0.07 0.38 -0.10 -0.17 0.14 0.03 8 1 0.07 -0.36 0.00 0.00 0.00 -0.20 0.05 -0.26 0.00 9 6 0.03 -0.04 0.00 0.00 0.00 0.10 0.01 0.09 0.00 10 1 0.22 0.03 0.00 0.00 0.00 -0.20 -0.38 -0.06 0.00 11 1 -0.04 0.06 -0.03 0.38 0.06 -0.10 0.22 -0.15 0.05 12 1 -0.04 0.06 0.03 -0.38 -0.06 -0.10 0.23 -0.15 -0.05 13 6 0.09 -0.04 0.01 0.02 0.03 0.06 0.03 0.07 0.03 14 1 0.08 0.27 -0.32 0.01 -0.05 -0.12 0.03 -0.07 -0.19 15 1 -0.19 0.07 0.05 -0.12 -0.17 0.22 -0.10 -0.21 0.23 16 1 -0.24 -0.15 0.22 -0.05 0.00 -0.12 0.02 0.06 -0.30 17 15 -0.09 0.04 0.00 0.00 0.00 -0.09 -0.04 -0.09 0.00 22 23 24 A A A Frequencies -- 1360.5882 1360.5928 1360.8833 Red. masses -- 1.2063 1.2063 1.2061 Frc consts -- 1.3157 1.3157 1.3160 IR Inten -- 21.0737 21.0333 21.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 -0.03 -0.04 -0.08 -0.01 -0.02 -0.03 2 1 0.02 -0.12 -0.19 -0.03 0.20 0.37 -0.01 0.09 0.11 3 1 -0.13 -0.03 -0.19 0.20 0.04 0.36 0.07 0.01 0.13 4 1 -0.12 -0.15 -0.12 0.21 0.29 0.22 0.05 0.11 0.08 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.11 0.00 6 1 0.01 -0.04 -0.03 0.01 0.01 0.00 -0.24 0.39 0.17 7 1 0.01 -0.04 0.03 -0.01 0.00 0.00 -0.24 0.39 -0.17 8 1 0.00 -0.04 0.00 0.00 0.00 0.02 0.03 0.49 0.00 9 6 0.11 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 10 1 -0.41 -0.18 0.00 0.02 0.01 0.02 -0.19 -0.09 0.00 11 1 -0.41 0.08 0.16 0.02 -0.02 -0.01 -0.19 0.06 0.06 12 1 -0.41 0.08 -0.16 0.02 0.01 0.01 -0.19 0.06 -0.06 13 6 0.02 0.03 -0.05 0.03 0.04 -0.08 -0.01 -0.02 0.03 14 1 0.02 -0.14 0.23 0.02 -0.18 0.34 -0.01 0.09 -0.11 15 1 -0.14 -0.18 0.14 -0.19 -0.27 0.20 0.05 0.11 -0.08 16 1 -0.15 -0.03 0.22 -0.18 -0.04 0.34 0.07 0.01 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.2221 1453.6637 1453.7980 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3448 1.3061 1.3064 IR Inten -- 0.0001 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.02 0.02 -0.02 -0.02 0.02 -0.01 2 1 0.02 -0.14 -0.25 0.02 -0.35 0.02 -0.01 -0.19 0.25 3 1 -0.14 -0.03 -0.25 -0.37 -0.12 0.16 -0.05 0.01 -0.19 4 1 -0.14 -0.20 -0.15 0.02 0.22 0.10 0.32 -0.15 0.03 5 6 0.02 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.04 6 1 -0.14 0.23 0.10 -0.08 0.03 -0.01 -0.26 0.09 -0.03 7 1 -0.14 0.23 -0.10 0.08 -0.03 -0.01 0.27 -0.08 -0.04 8 1 0.02 0.29 0.00 0.00 0.00 -0.13 0.00 0.00 -0.42 9 6 -0.06 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 10 1 0.26 0.11 0.00 0.00 0.00 -0.36 0.00 0.00 0.26 11 1 0.26 -0.06 -0.10 -0.14 0.19 -0.03 0.10 -0.15 0.03 12 1 0.26 -0.06 0.10 0.14 -0.19 -0.03 -0.11 0.14 0.02 13 6 0.02 0.03 -0.05 -0.02 -0.02 -0.02 0.02 -0.02 -0.01 14 1 0.02 -0.14 0.25 -0.02 0.35 0.02 0.01 0.20 0.25 15 1 -0.14 -0.20 0.15 -0.02 -0.22 0.10 -0.32 0.15 0.03 16 1 -0.14 -0.03 0.25 0.37 0.12 0.16 0.05 -0.01 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.8149 1461.2311 1461.2804 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3125 1.3126 IR Inten -- 0.0001 0.0005 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.00 2 1 0.01 0.06 -0.17 -0.01 0.32 -0.07 -0.02 -0.07 0.23 3 1 -0.04 -0.03 0.16 0.30 0.10 -0.08 0.07 0.04 -0.23 4 1 -0.22 0.15 0.00 -0.10 -0.14 -0.09 0.29 -0.21 0.00 5 6 -0.04 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.03 6 1 0.26 0.20 0.24 -0.21 -0.16 -0.19 0.23 -0.08 0.03 7 1 0.25 0.20 -0.23 -0.21 -0.17 0.19 -0.23 0.08 0.03 8 1 -0.03 -0.22 0.01 0.02 0.19 0.00 0.00 0.00 0.36 9 6 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.03 10 1 0.20 0.10 0.00 0.17 0.08 0.00 0.00 0.00 -0.36 11 1 -0.10 -0.31 0.24 -0.08 -0.25 0.19 -0.15 0.19 -0.03 12 1 -0.10 -0.31 -0.24 -0.08 -0.25 -0.19 0.15 -0.19 -0.03 13 6 0.02 -0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.02 0.00 14 1 0.01 0.05 0.16 -0.01 0.32 0.07 0.02 0.07 0.23 15 1 -0.21 0.14 0.00 -0.09 -0.14 0.09 -0.29 0.21 0.00 16 1 -0.04 -0.03 -0.16 0.30 0.10 0.08 -0.07 -0.04 -0.23 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.7927 1480.8201 1480.8929 Red. masses -- 1.0411 1.0410 1.0411 Frc consts -- 1.3450 1.3450 1.3452 IR Inten -- 25.6210 25.5940 25.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.02 0.00 2 1 0.01 -0.23 0.04 -0.01 0.32 -0.13 0.02 0.03 -0.27 3 1 -0.22 -0.07 0.03 0.28 0.09 -0.03 -0.12 -0.06 0.30 4 1 0.06 0.09 0.06 -0.16 -0.10 -0.10 -0.33 0.27 0.02 5 6 0.00 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 6 1 0.28 -0.10 0.03 0.18 0.13 0.16 -0.17 -0.16 -0.17 7 1 -0.29 0.10 0.03 0.18 0.13 -0.16 -0.17 -0.16 0.17 8 1 0.00 0.00 0.44 -0.02 -0.18 0.00 0.02 0.16 0.00 9 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.43 -0.21 -0.10 0.00 -0.08 -0.04 0.00 11 1 0.19 -0.23 0.03 0.09 0.27 -0.21 0.06 0.12 -0.11 12 1 -0.19 0.23 0.03 0.09 0.28 0.21 0.06 0.12 0.11 13 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 -0.02 0.00 14 1 -0.01 0.23 0.03 -0.01 0.32 0.13 0.02 0.03 0.27 15 1 -0.06 -0.09 0.06 -0.16 -0.10 0.10 -0.33 0.27 -0.02 16 1 0.22 0.07 0.03 0.28 0.09 0.03 -0.12 -0.06 -0.30 17 15 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3063.6593 3063.6633 3063.6918 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7129 5.7130 IR Inten -- 4.8753 4.8795 4.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.02 0.00 0.00 0.01 2 1 -0.32 0.00 0.00 -0.37 0.00 0.00 -0.11 0.00 0.00 3 1 0.11 -0.30 0.00 0.13 -0.35 0.00 0.03 -0.09 0.00 4 1 0.11 0.16 -0.26 0.12 0.17 -0.30 0.04 0.05 -0.08 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 6 1 -0.04 -0.05 0.10 0.00 0.00 -0.01 -0.16 -0.22 0.40 7 1 -0.04 -0.05 -0.09 0.01 0.01 0.01 -0.16 -0.22 -0.40 8 1 0.13 0.00 0.00 -0.01 0.00 0.00 0.48 0.01 0.00 9 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 10 1 -0.13 0.39 0.00 0.02 -0.05 0.00 0.09 -0.26 0.00 11 1 -0.13 -0.19 -0.34 0.02 0.03 0.05 0.09 0.13 0.23 12 1 -0.13 -0.19 0.34 0.02 0.02 -0.04 0.09 0.13 -0.23 13 6 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.00 0.00 -0.01 14 1 -0.21 0.00 0.00 0.44 0.00 0.00 -0.11 0.00 0.00 15 1 0.07 0.10 0.18 -0.15 -0.21 -0.35 0.04 0.05 0.09 16 1 0.07 -0.20 0.00 -0.15 0.41 0.00 0.03 -0.10 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3065.7469 3156.9874 3157.0394 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4934 6.4936 IR Inten -- 0.0001 0.0004 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.03 -0.03 -0.04 0.03 0.00 2 1 0.29 0.00 0.00 -0.21 0.01 -0.01 0.38 0.01 0.00 3 1 -0.10 0.27 0.00 0.07 -0.18 -0.01 0.11 -0.34 0.00 4 1 -0.10 -0.14 0.23 -0.13 -0.19 0.33 0.00 0.02 -0.02 5 6 -0.01 0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.05 6 1 -0.10 -0.13 0.24 0.06 0.10 -0.17 -0.12 -0.17 0.28 7 1 -0.10 -0.13 -0.24 0.06 0.10 0.17 0.12 0.16 0.27 8 1 0.29 0.00 0.00 0.42 0.00 0.00 0.00 0.00 -0.01 9 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.04 10 1 -0.09 0.27 0.00 -0.14 0.38 0.00 0.00 0.00 0.01 11 1 -0.09 -0.14 -0.24 0.07 0.09 0.17 -0.11 -0.16 -0.26 12 1 -0.09 -0.14 0.24 0.07 0.09 -0.17 0.11 0.16 -0.26 13 6 -0.01 -0.01 0.02 0.02 0.03 0.03 0.04 -0.03 0.00 14 1 0.29 0.00 0.00 -0.21 0.01 0.01 -0.38 -0.01 0.00 15 1 -0.10 -0.14 -0.23 -0.13 -0.19 -0.33 0.00 -0.02 -0.02 16 1 -0.10 0.27 0.00 0.07 -0.18 0.01 -0.11 0.34 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.4618 3157.4956 3157.5562 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4837 6.4839 IR Inten -- 0.0001 0.0007 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.04 -0.02 0.03 0.01 -0.04 0.02 2 1 -0.23 0.00 0.00 0.39 0.00 0.01 -0.13 -0.01 0.00 3 1 -0.08 0.23 0.00 -0.01 0.00 0.00 -0.14 0.40 0.01 4 1 0.01 0.00 -0.01 0.13 0.19 -0.33 0.10 0.13 -0.25 5 6 -0.05 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 6 1 0.07 0.12 -0.21 0.01 0.02 -0.03 -0.15 -0.21 0.35 7 1 0.07 0.11 0.20 -0.02 -0.02 -0.04 0.15 0.21 0.35 8 1 0.49 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 10 1 0.17 -0.48 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 11 1 -0.08 -0.11 -0.20 0.15 0.21 0.35 -0.05 -0.07 -0.11 12 1 -0.09 -0.12 0.22 -0.14 -0.20 0.34 0.05 0.06 -0.11 13 6 0.03 -0.02 0.00 0.04 0.02 0.03 -0.01 0.04 0.02 14 1 -0.26 0.00 0.00 -0.38 0.00 0.01 0.13 0.01 0.00 15 1 0.00 -0.01 0.00 -0.13 -0.19 -0.33 -0.10 -0.14 -0.25 16 1 -0.08 0.24 0.00 0.01 -0.02 0.00 0.14 -0.40 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.3806 3159.4357 3159.4440 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4961 6.4963 6.4963 IR Inten -- 3.7197 3.7176 3.7172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.02 -0.05 0.02 0.02 0.01 -0.02 2 1 0.43 0.00 0.01 -0.19 -0.01 0.00 -0.15 0.00 0.00 3 1 0.02 -0.09 0.00 -0.16 0.46 0.01 0.03 -0.06 0.00 4 1 0.10 0.15 -0.27 0.10 0.13 -0.24 -0.08 -0.11 0.20 5 6 -0.05 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 6 1 0.08 0.12 -0.21 0.03 0.04 -0.06 -0.14 -0.20 0.34 7 1 0.07 0.11 0.20 -0.02 -0.02 -0.04 0.15 0.21 0.35 8 1 0.50 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 6 0.00 -0.02 0.00 0.00 -0.05 0.01 0.00 -0.01 -0.06 10 1 -0.05 0.13 0.00 -0.16 0.44 0.00 -0.02 0.07 -0.01 11 1 0.03 0.03 0.06 0.06 0.07 0.14 0.16 0.22 0.38 12 1 0.03 0.04 -0.07 0.10 0.13 -0.24 -0.14 -0.19 0.32 13 6 -0.05 0.00 -0.02 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 14 1 0.42 0.00 -0.01 -0.23 -0.01 0.00 0.10 0.00 0.00 15 1 0.10 0.15 0.26 0.07 0.09 0.17 0.11 0.15 0.27 16 1 0.03 -0.10 0.00 -0.15 0.42 0.00 -0.07 0.19 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.37685 545.39728 545.41664 X -0.16793 0.00133 0.98580 Y 0.98580 -0.00244 0.16793 Z 0.00263 1.00000 -0.00090 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 0.15881 0.15880 Rotational constants (GHZ): 3.30916 3.30904 3.30892 Zero-point vibrational energy 400933.6 (Joules/Mol) 95.82544 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.10 276.32 276.65 277.31 318.51 (Kelvin) 318.60 386.89 387.48 387.63 884.03 1086.16 1086.25 1086.63 1182.37 1182.81 1182.94 1398.54 1398.61 1457.39 1457.47 1457.56 1957.58 1957.59 1958.01 1997.34 2091.50 2091.69 2091.71 2102.38 2102.45 2130.53 2130.57 2130.67 4407.92 4407.92 4407.96 4410.92 4542.20 4542.27 4542.88 4542.93 4543.01 4545.64 4545.72 4545.73 Zero-point correction= 0.152708 (Hartree/Particle) Thermal correction to Energy= 0.161240 Thermal correction to Enthalpy= 0.162184 Thermal correction to Gibbs Free Energy= 0.121163 Sum of electronic and zero-point Energies= -500.674304 Sum of electronic and thermal Energies= -500.665772 Sum of electronic and thermal Enthalpies= -500.664828 Sum of electronic and thermal Free Energies= -500.705849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.179 30.302 86.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.402 24.340 20.311 Vibration 1 0.620 1.895 2.592 Vibration 2 0.634 1.851 2.208 Vibration 3 0.634 1.851 2.206 Vibration 4 0.635 1.850 2.201 Vibration 5 0.648 1.809 1.948 Vibration 6 0.648 1.808 1.947 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.729 1.600 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.185844D-55 -55.730852 -128.325030 Total V=0 0.323295D+15 14.509599 33.409586 Vib (Bot) 0.377338D-68 -68.423269 -157.550400 Vib (Bot) 1 0.129361D+01 0.111802 0.257433 Vib (Bot) 2 0.104134D+01 0.017591 0.040504 Vib (Bot) 3 0.104001D+01 0.017039 0.039234 Vib (Bot) 4 0.103733D+01 0.015919 0.036654 Vib (Bot) 5 0.893010D+00 -0.049144 -0.113157 Vib (Bot) 6 0.892723D+00 -0.049283 -0.113479 Vib (Bot) 7 0.719104D+00 -0.143209 -0.329750 Vib (Bot) 8 0.717859D+00 -0.143961 -0.331483 Vib (Bot) 9 0.717538D+00 -0.144155 -0.331929 Vib (Bot) 10 0.239406D+00 -0.620865 -1.429594 Vib (V=0) 0.656420D+02 1.817182 4.184216 Vib (V=0) 1 0.188687D+01 0.275743 0.634921 Vib (V=0) 2 0.165515D+01 0.218838 0.503894 Vib (V=0) 3 0.165396D+01 0.218526 0.503174 Vib (V=0) 4 0.165155D+01 0.217891 0.501713 Vib (V=0) 5 0.152346D+01 0.182831 0.420983 Vib (V=0) 6 0.152321D+01 0.182759 0.420819 Vib (V=0) 7 0.137585D+01 0.138570 0.319070 Vib (V=0) 8 0.137483D+01 0.138248 0.318327 Vib (V=0) 9 0.137456D+01 0.138165 0.318136 Vib (V=0) 10 0.105436D+01 0.022989 0.052934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144183D+06 5.158915 11.878842 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000816 -0.000000500 0.000000412 2 1 -0.000000037 -0.000000829 -0.000000057 3 1 0.000000800 -0.000000030 -0.000000082 4 1 0.000000243 -0.000000017 -0.000000192 5 6 -0.000000784 -0.000000375 0.000000396 6 1 -0.000000980 -0.000000036 -0.000000173 7 1 -0.000001137 -0.000000184 -0.000000171 8 1 -0.000000814 -0.000000748 0.000000005 9 6 0.000000081 0.000000547 0.000000377 10 1 0.000000400 0.000001316 -0.000000016 11 1 -0.000000364 0.000000900 -0.000000181 12 1 -0.000000231 0.000001082 -0.000000151 13 6 0.000001151 -0.000000628 -0.000000174 14 1 -0.000000146 -0.000000773 0.000000083 15 1 0.000000087 -0.000000089 -0.000000002 16 1 0.000000758 0.000000195 0.000000009 17 15 0.000000157 0.000000169 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001316 RMS 0.000000536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000548 RMS 0.000000112 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 --- 0.00117 0.00172 0.00173 0.00173 0.02968 Eigenvalues --- 0.02977 0.02980 0.03894 0.03894 0.03895 Eigenvalues --- 0.03958 0.03959 0.04408 0.04408 0.04408 Eigenvalues --- 0.07255 0.07258 0.11496 0.11496 0.11499 Eigenvalues --- 0.11701 0.11708 0.11709 0.11741 0.14102 Eigenvalues --- 0.14105 0.14108 0.15772 0.15774 0.22373 Eigenvalues --- 0.22373 0.22385 0.23070 0.34502 0.34503 Eigenvalues --- 0.34506 0.34506 0.34508 0.34586 0.34588 Eigenvalues --- 0.34588 0.34973 0.34973 0.34973 0.35001 Angle between quadratic step and forces= 67.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A12 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A13 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A14 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A15 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A16 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 D1 1.04775 0.00000 0.00000 0.00000 0.00000 1.04776 D2 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D3 -1.04681 0.00000 0.00000 0.00000 0.00000 -1.04681 D4 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D5 -1.04664 0.00000 0.00000 0.00000 0.00000 -1.04664 D6 1.04758 0.00000 0.00000 0.00000 0.00000 1.04758 D7 -1.04670 0.00000 0.00000 0.00000 0.00000 -1.04670 D8 1.04770 0.00000 0.00000 0.00000 0.00000 1.04770 D9 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D13 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D14 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D15 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D16 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D19 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D22 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D23 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D25 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D26 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D27 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D28 1.04681 0.00000 0.00000 0.00000 0.00000 1.04681 D29 -1.04776 0.00000 0.00000 0.00000 0.00000 -1.04776 D30 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D31 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D32 1.04670 0.00000 0.00000 0.00000 0.00000 1.04670 D33 -1.04770 0.00000 0.00000 0.00000 0.00000 -1.04770 D34 -1.04758 0.00000 0.00000 0.00000 0.00000 -1.04758 D35 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D36 1.04664 0.00000 0.00000 0.00000 0.00000 1.04664 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.915278D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0116 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9308 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0092 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9249 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0116 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0098 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9267 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0098 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9267 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9312 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0111 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.011 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9238 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0103 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9298 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9298 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0116 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0105 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9307 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0093 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9288 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9249 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4766 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.466 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4709 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4714 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4766 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4659 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0319 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9678 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9777 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9685 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9682 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0219 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9716 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0287 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9812 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.997 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9999 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9969 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9967 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9997 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9972 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0032 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9999 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.003 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9965 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -180.0001 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9967 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9955 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.001 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0024 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0025 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0009 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9957 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9775 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0321 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9676 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.981 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9714 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0289 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0221 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9683 -DE/DX = 0.0 ! ! 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HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 17 minutes 31.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:27:00 2014.