Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86578/Gau-23936.inp" -scrdir="/home/scan-user-1/run/86578/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23938. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363007.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.38039 1.49568 -0.00011 H -4.75293 2.52355 -0.00003 H -4.75302 0.98189 -0.89031 H -4.75313 0.98171 0.88994 C -1.95858 -0.21684 0.00011 H -2.31899 -0.73952 -0.88994 H -0.86532 -0.22565 0.00003 H -2.31885 -0.73936 0.89031 C -1.95878 2.35206 1.48306 H -0.86552 2.3569 1.49058 H -2.31954 3.38409 1.49063 H -2.31885 1.84236 2.38075 C -1.95859 2.35194 -1.48306 H -0.86534 2.35689 -1.49038 H -2.31845 1.84208 -2.38075 H -2.31947 3.38393 -1.49083 P -2.56399 1.49564 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) 1.8163 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) 109.0112 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0112 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9237 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0103 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9298 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9297 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0096 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0114 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9268 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0096 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9316 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9267 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0105 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0118 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.931 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0091 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9245 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9288 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0118 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0105 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.931 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0091 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9288 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9245 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4655 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4655 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4771 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4771 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4709 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9918 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9881 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0046 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0092 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9872 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9945 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9927 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9964 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9915 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9881 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0051 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9918 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0116 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9952 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.008 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9886 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9954 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -179.9727 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0272 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.9834 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -59.9731 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -179.9732 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0163 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0234 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -59.9767 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.9872 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9652 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0347 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.9759 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0308 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9692 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.9798 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9656 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9657 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0237 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 -4.380392 1.495681 -0.000112 2 1 0 -4.752928 2.523546 -0.000031 3 1 0 -4.753017 0.981886 -0.890310 4 1 0 -4.753126 0.981706 0.889936 5 6 0 -1.958583 -0.216839 0.000110 6 1 0 -2.318986 -0.739523 -0.889944 7 1 0 -0.865323 -0.225648 0.000030 8 1 0 -2.318854 -0.739361 0.890313 9 6 0 -1.958775 2.352063 1.483064 10 1 0 -0.865524 2.356904 1.490579 11 1 0 -2.319540 3.384091 1.490633 12 1 0 -2.318854 1.842361 2.380747 13 6 0 -1.958592 2.351937 -1.483063 14 1 0 -0.865340 2.356894 -1.490376 15 1 0 -2.318451 1.842082 -2.380747 16 1 0 -2.319466 3.383925 -1.490831 17 15 0 -2.563992 1.495640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780256 0.000000 4 H 1.093292 1.780256 1.780246 0.000000 5 C 2.966123 3.913831 3.168383 3.168244 0.000000 6 H 3.168175 4.166970 2.981234 3.472123 1.093291 7 H 3.913909 4.761464 4.167134 4.167091 1.093295 8 H 3.168313 4.167012 3.472529 2.981233 1.093291 9 C 2.966046 3.168007 3.913832 3.168292 2.966211 10 H 3.913842 4.166725 4.761503 4.167180 3.168664 11 H 3.167890 2.980603 4.166688 3.471978 3.913904 12 H 3.168377 3.472295 4.167179 2.981430 3.168206 13 C 2.966047 3.168146 3.168155 3.913832 2.966212 14 H 3.913843 4.166802 4.167104 4.761503 3.168727 15 H 3.168441 3.472590 2.981351 4.167164 3.168145 16 H 3.167826 2.980683 3.471684 4.166702 3.913904 17 P 1.816400 2.418270 2.418352 2.418351 1.816344 6 7 8 9 10 6 H 0.000000 7 H 1.780241 0.000000 8 H 1.780257 1.780241 0.000000 9 C 3.913927 3.168536 3.168267 0.000000 10 H 4.167409 2.981830 3.472657 1.093288 0.000000 11 H 4.761443 4.167356 4.166922 1.093293 1.780246 12 H 4.166959 3.472352 2.981054 1.093292 1.780259 13 C 3.168406 3.168398 3.913927 2.966127 3.168181 14 H 3.472953 2.981750 4.167395 3.168118 2.980955 15 H 2.981137 3.472058 4.166975 3.913883 4.166918 16 H 4.167000 4.167279 4.761442 3.168421 3.472395 17 P 2.418260 2.418328 2.418260 1.816377 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168358 3.913884 0.000000 14 H 3.472211 4.166898 1.093288 0.000000 15 H 4.167178 4.761494 1.093292 1.780259 0.000000 16 H 2.981464 4.167198 1.093293 1.780246 1.780234 17 P 2.418262 2.418319 1.816378 2.418346 2.418319 16 17 16 H 0.000000 17 P 2.418262 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): 3.3091667 3.3090413 3.3089173 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 262.6812272224 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=48791738. 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) = -500.827011717 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -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 -- -0.89087 -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 0.43577 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 1.50570 1.50577 Alpha virt. eigenvalues -- 1.50586 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 1.96540 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19409 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 5.135750 0.377511 0.377515 0.377515 -0.032268 -0.001796 2 H 0.377511 0.484065 -0.016360 -0.016360 0.001668 0.000006 3 H 0.377515 -0.016360 0.484058 -0.016360 -0.001794 0.000785 4 H 0.377515 -0.016360 -0.016360 0.484058 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001794 -0.001795 5.135733 0.377513 6 H -0.001796 0.000006 0.000785 -0.000137 0.377513 0.484051 7 H 0.001668 -0.000029 0.000006 0.000006 0.377516 -0.016360 8 H -0.001796 0.000006 -0.000137 0.000785 0.377513 -0.016359 9 C -0.032272 -0.001797 0.001668 -0.001794 -0.032263 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001798 0.000786 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001794 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032272 -0.001796 -0.001795 0.001668 -0.032263 -0.001795 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001793 -0.000137 15 H -0.001794 -0.000137 0.000785 0.000006 -0.001796 0.000785 16 H -0.001798 0.000786 -0.000138 0.000006 0.001668 0.000006 17 P 0.345296 -0.021434 -0.021436 -0.021436 0.345288 -0.021432 7 8 9 10 11 12 1 C 0.001668 -0.001796 -0.032272 0.001668 -0.001798 -0.001794 2 H -0.000029 0.000006 -0.001797 0.000006 0.000786 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001794 0.000006 -0.000137 0.000785 5 C 0.377516 0.377513 -0.032263 -0.001793 0.001668 -0.001796 6 H -0.016360 -0.016359 0.001668 0.000006 -0.000029 0.000006 7 H 0.484049 -0.016360 -0.001793 0.000784 0.000006 -0.000137 8 H -0.016360 0.484051 -0.001796 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001796 5.135742 0.377518 0.377511 0.377514 10 H 0.000784 -0.000137 0.377518 0.484051 -0.016360 -0.016358 11 H 0.000006 0.000006 0.377511 -0.016360 0.484062 -0.016362 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016362 0.484054 13 C -0.001794 0.001668 -0.032267 -0.001796 -0.001795 0.001668 14 H 0.000784 0.000006 -0.001796 0.000786 -0.000137 0.000006 15 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001794 -0.000137 0.000784 0.000006 17 P -0.021437 -0.021432 0.345291 -0.021438 -0.021431 -0.021433 13 14 15 16 17 1 C -0.032272 0.001668 -0.001794 -0.001798 0.345296 2 H -0.001796 0.000006 -0.000137 0.000786 -0.021434 3 H -0.001795 0.000006 0.000785 -0.000138 -0.021436 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 5 C -0.032263 -0.001793 -0.001796 0.001668 0.345288 6 H -0.001795 -0.000137 0.000785 0.000006 -0.021432 7 H -0.001794 0.000784 -0.000137 0.000006 -0.021437 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021432 9 C -0.032267 -0.001796 0.001668 -0.001794 0.345291 10 H -0.001796 0.000786 0.000006 -0.000137 -0.021438 11 H -0.001795 -0.000137 0.000006 0.000784 -0.021431 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 13 C 5.135742 0.377517 0.377514 0.377511 0.345291 14 H 0.377517 0.484051 -0.016358 -0.016360 -0.021438 15 H 0.377514 -0.016358 0.484054 -0.016362 -0.021433 16 H 0.377511 -0.016360 -0.016362 0.484062 -0.021431 17 P 0.345291 -0.021438 -0.021433 -0.021431 13.150633 Mulliken charges: 1 1 C -0.511007 2 H 0.193211 3 H 0.193216 4 H 0.193216 5 C -0.511009 6 H 0.193223 7 H 0.193226 8 H 0.193223 9 C -0.511010 10 H 0.193219 11 H 0.193217 12 H 0.193219 13 C -0.511009 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 0.068635 5 C 0.068662 9 C 0.068646 13 C 0.068645 17 P 0.725412 Electronic spatial extent (au): = 2176.4353 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3155 Y= 7.1840 Z= 0.0000 Tot= 14.2577 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3125 YY= -20.5185 ZZ= -31.2639 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4691 YY= -3.3618 ZZ= -14.1073 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 157.2408 YYY= -125.8337 ZZZ= 0.0000 XYY= 53.7563 XXY= 0.4688 XXZ= -0.0005 XZZ= 81.3086 YZZ= -45.1414 YYZ= 0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1233.2825 YYYY= -640.3519 ZZZZ= -235.0194 XXXY= 235.1818 XXXZ= 0.0041 YYYX= 322.2056 YYYZ= 0.0019 ZZZX= -0.0008 ZZZY= 0.0006 XXYY= -292.9894 XXZZ= -293.7019 YYZZ= -143.4355 XXYZ= -0.0002 YYXZ= -0.0014 ZZXY= 123.0360 N-N= 2.626812272224D+02 E-N=-1.693579597621D+03 KE= 4.978542989227D+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 0.000002548 0.000000648 -0.000000053 2 1 0.000000406 0.000001031 -0.000000269 3 1 -0.000000212 0.000000857 0.000000189 4 1 -0.000000387 0.000001277 0.000000312 5 6 0.000000543 -0.000003586 0.000000177 6 1 -0.000000846 0.000000047 -0.000000328 7 1 -0.000000799 -0.000000531 0.000000261 8 1 -0.000001267 -0.000000044 -0.000000192 9 6 0.000000244 -0.000000222 0.000000038 10 1 0.000000487 -0.000000794 -0.000000124 11 1 0.000001001 -0.000000471 0.000000092 12 1 0.000000512 -0.000000245 -0.000000095 13 6 0.000000141 -0.000000270 0.000000354 14 1 0.000000357 -0.000000964 0.000000028 15 1 0.000000359 -0.000000275 -0.000000014 16 1 0.000001086 -0.000000126 -0.000000028 17 15 -0.000004172 0.000003667 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004172 RMS 0.000001118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003089 RMS 0.000000468 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 0.05319 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 0.24866 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= 9.47311626D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001171 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 2.06602 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 3.43250 0.00000 0.00000 -0.00001 -0.00001 3.43249 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43239 0.00000 0.00000 0.00001 0.00001 3.43240 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R13 2.06601 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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 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 1.91867 0.00000 0.00000 0.00000 0.00000 1.91867 A12 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A16 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A18 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A19 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 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 1.91854 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91053 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91053 0.00000 0.00000 0.00000 0.00000 1.91054 A28 1.91074 0.00000 0.00000 0.00000 0.00000 1.91073 A29 1.91074 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14145 0.00000 0.00000 0.00002 0.00002 3.14147 D2 1.04699 0.00000 0.00000 0.00002 0.00002 1.04701 D3 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 D4 -1.04736 0.00000 0.00000 0.00002 0.00002 -1.04734 D5 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D6 1.04710 0.00000 0.00000 0.00002 0.00002 1.04712 D7 1.04707 0.00000 0.00000 0.00002 0.00002 1.04709 D8 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 D9 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D10 1.04705 0.00000 0.00000 0.00002 0.00002 1.04707 D11 3.14138 0.00000 0.00000 0.00002 0.00002 3.14141 D12 -1.04729 0.00000 0.00000 0.00002 0.00002 -1.04727 D13 3.14145 0.00000 0.00000 0.00002 0.00002 3.14147 D14 -1.04740 0.00000 0.00000 0.00002 0.00002 -1.04738 D15 1.04711 0.00000 0.00000 0.00002 0.00002 1.04713 D16 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04732 D17 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D18 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D19 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14111 D20 1.04767 0.00000 0.00000 0.00001 0.00001 1.04768 D21 -1.04691 0.00000 0.00000 0.00001 0.00001 -1.04689 D22 -1.04673 0.00000 0.00000 0.00001 0.00001 -1.04672 D23 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14112 D24 1.04748 0.00000 0.00000 0.00001 0.00001 1.04750 D25 1.04761 0.00000 0.00000 0.00001 0.00001 1.04762 D26 -1.04679 0.00000 0.00000 0.00001 0.00001 -1.04678 D27 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D28 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D29 -1.04780 0.00000 0.00000 0.00001 0.00001 -1.04780 D30 1.04678 0.00000 0.00000 0.00000 0.00000 1.04677 D31 -1.04774 0.00000 0.00000 0.00000 0.00000 -1.04774 D32 1.04666 0.00000 0.00000 0.00000 0.00000 1.04666 D33 3.14124 0.00000 0.00000 -0.00001 -0.00001 3.14123 D34 1.04660 0.00000 0.00000 0.00000 0.00000 1.04660 D35 3.14099 0.00000 0.00000 0.00001 0.00001 3.14100 D36 -1.04761 0.00000 0.00000 0.00000 0.00000 -1.04761 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000037 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-8.317673D-11 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) 1.8163 -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) 109.0112 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0112 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9237 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0103 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9298 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9297 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0096 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0114 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9268 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0096 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9316 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9267 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0105 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0118 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.931 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0091 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9245 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9288 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0118 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0105 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.931 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0091 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9288 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9245 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4655 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4655 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4771 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4771 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4709 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9918 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9881 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0046 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0092 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9872 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9945 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9927 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.011 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9964 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9915 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9881 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0051 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9918 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0116 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9952 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.008 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9886 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9954 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9727 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0272 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9834 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9731 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9732 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0163 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0234 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9767 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9872 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9652 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0347 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 59.9759 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0308 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9692 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 179.9798 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9656 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9657 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380392 1.495681 -0.000112 2 1 0 -4.752928 2.523546 -0.000031 3 1 0 -4.753017 0.981886 -0.890310 4 1 0 -4.753126 0.981706 0.889936 5 6 0 -1.958583 -0.216839 0.000110 6 1 0 -2.318986 -0.739523 -0.889944 7 1 0 -0.865323 -0.225648 0.000030 8 1 0 -2.318854 -0.739361 0.890313 9 6 0 -1.958775 2.352063 1.483064 10 1 0 -0.865524 2.356904 1.490579 11 1 0 -2.319540 3.384091 1.490633 12 1 0 -2.318854 1.842361 2.380747 13 6 0 -1.958592 2.351937 -1.483063 14 1 0 -0.865340 2.356894 -1.490376 15 1 0 -2.318451 1.842082 -2.380747 16 1 0 -2.319466 3.383925 -1.490831 17 15 0 -2.563992 1.495640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780256 0.000000 4 H 1.093292 1.780256 1.780246 0.000000 5 C 2.966123 3.913831 3.168383 3.168244 0.000000 6 H 3.168175 4.166970 2.981234 3.472123 1.093291 7 H 3.913909 4.761464 4.167134 4.167091 1.093295 8 H 3.168313 4.167012 3.472529 2.981233 1.093291 9 C 2.966046 3.168007 3.913832 3.168292 2.966211 10 H 3.913842 4.166725 4.761503 4.167180 3.168664 11 H 3.167890 2.980603 4.166688 3.471978 3.913904 12 H 3.168377 3.472295 4.167179 2.981430 3.168206 13 C 2.966047 3.168146 3.168155 3.913832 2.966212 14 H 3.913843 4.166802 4.167104 4.761503 3.168727 15 H 3.168441 3.472590 2.981351 4.167164 3.168145 16 H 3.167826 2.980683 3.471684 4.166702 3.913904 17 P 1.816400 2.418270 2.418352 2.418351 1.816344 6 7 8 9 10 6 H 0.000000 7 H 1.780241 0.000000 8 H 1.780257 1.780241 0.000000 9 C 3.913927 3.168536 3.168267 0.000000 10 H 4.167409 2.981830 3.472657 1.093288 0.000000 11 H 4.761443 4.167356 4.166922 1.093293 1.780246 12 H 4.166959 3.472352 2.981054 1.093292 1.780259 13 C 3.168406 3.168398 3.913927 2.966127 3.168181 14 H 3.472953 2.981750 4.167395 3.168118 2.980955 15 H 2.981137 3.472058 4.166975 3.913883 4.166918 16 H 4.167000 4.167279 4.761442 3.168421 3.472395 17 P 2.418260 2.418328 2.418260 1.816377 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168358 3.913884 0.000000 14 H 3.472211 4.166898 1.093288 0.000000 15 H 4.167178 4.761494 1.093292 1.780259 0.000000 16 H 2.981464 4.167198 1.093293 1.780246 1.780234 17 P 2.418262 2.418319 1.816378 2.418346 2.418319 16 17 16 H 0.000000 17 P 2.418262 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): 3.3091667 3.3090413 3.3089173 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\1,1\C,-4.380392,1.49 5681,-0.000112\H,-4.752928,2.523546,-0.000031\H,-4.753017,0.981886,-0. 89031\H,-4.753126,0.981706,0.889936\C,-1.958583,-0.216839,0.00011\H,-2 .318986,-0.739523,-0.889944\H,-0.865323,-0.225648,0.00003\H,-2.318854, -0.739361,0.890313\C,-1.958775,2.352063,1.483064\H,-0.865524,2.356904, 1.490579\H,-2.31954,3.384091,1.490633\H,-2.318854,1.842361,2.380747\C, -1.958592,2.351937,-1.483063\H,-0.86534,2.356894,-1.490376\H,-2.318451 ,1.842082,-2.380747\H,-2.319466,3.383925,-1.490831\P,-2.563992,1.49564 ,0.\\Version=ES64L-G09RevD.01\HF=-500.8270117\RMSD=6.535e-10\RMSF=1.11 8e-06\Dipole=0.0000897,-0.0000601,0.0000008\Quadrupole=12.9878655,-2.4 994527,-10.4884128,-13.6948976,0.0000003,0.0000018\PG=C01 [X(C4H12P1)] \\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 2 minutes 4.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:05:49 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=10,10=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=2,6=9,98=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=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.380392,1.495681,-0.000112 H,0,-4.752928,2.523546,-0.000031 H,0,-4.753017,0.981886,-0.89031 H,0,-4.753126,0.981706,0.889936 C,0,-1.958583,-0.216839,0.00011 H,0,-2.318986,-0.739523,-0.889944 H,0,-0.865323,-0.225648,0.00003 H,0,-2.318854,-0.739361,0.890313 C,0,-1.958775,2.352063,1.483064 H,0,-0.865524,2.356904,1.490579 H,0,-2.31954,3.384091,1.490633 H,0,-2.318854,1.842361,2.380747 C,0,-1.958592,2.351937,-1.483063 H,0,-0.86534,2.356894,-1.490376 H,0,-2.318451,1.842082,-2.380747 H,0,-2.319466,3.383925,-1.490831 P,0,-2.563992,1.49564,0. 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) 1.8163 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) 109.0112 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0112 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9237 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0103 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9298 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9297 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0096 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0114 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9268 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0096 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9316 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9267 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0105 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0118 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.931 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0091 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9245 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9288 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0118 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0105 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.931 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0091 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9288 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9245 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4655 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4655 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4771 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4771 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4709 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 179.9918 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 59.9881 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -60.0046 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -60.0092 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 179.9872 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 59.9945 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 59.9927 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -60.011 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 179.9964 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.9915 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 179.9881 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -60.0051 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9918 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0116 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 59.9952 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.008 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 59.9886 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 179.9954 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) -179.9727 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 60.0272 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -59.9834 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -59.9731 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -179.9732 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0163 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 60.0234 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -59.9767 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.9872 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 179.9652 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0347 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 59.9759 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -60.0308 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 59.9692 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 179.9798 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 59.9656 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 179.9657 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -60.0237 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 -4.380392 1.495681 -0.000112 2 1 0 -4.752928 2.523546 -0.000031 3 1 0 -4.753017 0.981886 -0.890310 4 1 0 -4.753126 0.981706 0.889936 5 6 0 -1.958583 -0.216839 0.000110 6 1 0 -2.318986 -0.739523 -0.889944 7 1 0 -0.865323 -0.225648 0.000030 8 1 0 -2.318854 -0.739361 0.890313 9 6 0 -1.958775 2.352063 1.483064 10 1 0 -0.865524 2.356904 1.490579 11 1 0 -2.319540 3.384091 1.490633 12 1 0 -2.318854 1.842361 2.380747 13 6 0 -1.958592 2.351937 -1.483063 14 1 0 -0.865340 2.356894 -1.490376 15 1 0 -2.318451 1.842082 -2.380747 16 1 0 -2.319466 3.383925 -1.490831 17 15 0 -2.563992 1.495640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780256 0.000000 4 H 1.093292 1.780256 1.780246 0.000000 5 C 2.966123 3.913831 3.168383 3.168244 0.000000 6 H 3.168175 4.166970 2.981234 3.472123 1.093291 7 H 3.913909 4.761464 4.167134 4.167091 1.093295 8 H 3.168313 4.167012 3.472529 2.981233 1.093291 9 C 2.966046 3.168007 3.913832 3.168292 2.966211 10 H 3.913842 4.166725 4.761503 4.167180 3.168664 11 H 3.167890 2.980603 4.166688 3.471978 3.913904 12 H 3.168377 3.472295 4.167179 2.981430 3.168206 13 C 2.966047 3.168146 3.168155 3.913832 2.966212 14 H 3.913843 4.166802 4.167104 4.761503 3.168727 15 H 3.168441 3.472590 2.981351 4.167164 3.168145 16 H 3.167826 2.980683 3.471684 4.166702 3.913904 17 P 1.816400 2.418270 2.418352 2.418351 1.816344 6 7 8 9 10 6 H 0.000000 7 H 1.780241 0.000000 8 H 1.780257 1.780241 0.000000 9 C 3.913927 3.168536 3.168267 0.000000 10 H 4.167409 2.981830 3.472657 1.093288 0.000000 11 H 4.761443 4.167356 4.166922 1.093293 1.780246 12 H 4.166959 3.472352 2.981054 1.093292 1.780259 13 C 3.168406 3.168398 3.913927 2.966127 3.168181 14 H 3.472953 2.981750 4.167395 3.168118 2.980955 15 H 2.981137 3.472058 4.166975 3.913883 4.166918 16 H 4.167000 4.167279 4.761442 3.168421 3.472395 17 P 2.418260 2.418328 2.418260 1.816377 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168358 3.913884 0.000000 14 H 3.472211 4.166898 1.093288 0.000000 15 H 4.167178 4.761494 1.093292 1.780259 0.000000 16 H 2.981464 4.167198 1.093293 1.780246 1.780234 17 P 2.418262 2.418319 1.816378 2.418346 2.418319 16 17 16 H 0.000000 17 P 2.418262 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): 3.3091667 3.3090413 3.3089173 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 262.6812272224 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=48791738. 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) = -500.827011717 A.U. after 1 cycles NFock= 1 Conv=0.33D-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 0.10546305D+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 2.74D+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. 10 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= 1.47D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 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 -- -0.89087 -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 0.43577 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 1.50570 1.50577 Alpha virt. eigenvalues -- 1.50586 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 1.96540 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19409 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 5.135750 0.377511 0.377515 0.377515 -0.032268 -0.001796 2 H 0.377511 0.484065 -0.016360 -0.016360 0.001668 0.000006 3 H 0.377515 -0.016360 0.484058 -0.016360 -0.001794 0.000785 4 H 0.377515 -0.016360 -0.016360 0.484058 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001794 -0.001795 5.135733 0.377513 6 H -0.001796 0.000006 0.000785 -0.000137 0.377513 0.484050 7 H 0.001668 -0.000029 0.000006 0.000006 0.377516 -0.016360 8 H -0.001796 0.000006 -0.000137 0.000785 0.377513 -0.016359 9 C -0.032272 -0.001797 0.001668 -0.001794 -0.032263 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001798 0.000786 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001794 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032272 -0.001796 -0.001795 0.001668 -0.032263 -0.001795 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001793 -0.000137 15 H -0.001794 -0.000137 0.000785 0.000006 -0.001796 0.000785 16 H -0.001798 0.000786 -0.000138 0.000006 0.001668 0.000006 17 P 0.345296 -0.021434 -0.021436 -0.021436 0.345288 -0.021432 7 8 9 10 11 12 1 C 0.001668 -0.001796 -0.032272 0.001668 -0.001798 -0.001794 2 H -0.000029 0.000006 -0.001797 0.000006 0.000786 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001794 0.000006 -0.000137 0.000785 5 C 0.377516 0.377513 -0.032263 -0.001793 0.001668 -0.001796 6 H -0.016360 -0.016359 0.001668 0.000006 -0.000029 0.000006 7 H 0.484049 -0.016360 -0.001793 0.000784 0.000006 -0.000137 8 H -0.016360 0.484051 -0.001796 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001796 5.135742 0.377518 0.377511 0.377514 10 H 0.000784 -0.000137 0.377518 0.484051 -0.016360 -0.016358 11 H 0.000006 0.000006 0.377511 -0.016360 0.484062 -0.016362 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016362 0.484054 13 C -0.001794 0.001668 -0.032267 -0.001796 -0.001795 0.001668 14 H 0.000784 0.000006 -0.001796 0.000786 -0.000137 0.000006 15 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001794 -0.000137 0.000784 0.000006 17 P -0.021437 -0.021432 0.345291 -0.021438 -0.021431 -0.021433 13 14 15 16 17 1 C -0.032272 0.001668 -0.001794 -0.001798 0.345296 2 H -0.001796 0.000006 -0.000137 0.000786 -0.021434 3 H -0.001795 0.000006 0.000785 -0.000138 -0.021436 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 5 C -0.032263 -0.001793 -0.001796 0.001668 0.345288 6 H -0.001795 -0.000137 0.000785 0.000006 -0.021432 7 H -0.001794 0.000784 -0.000137 0.000006 -0.021437 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021432 9 C -0.032267 -0.001796 0.001668 -0.001794 0.345291 10 H -0.001796 0.000786 0.000006 -0.000137 -0.021438 11 H -0.001795 -0.000137 0.000006 0.000784 -0.021431 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 13 C 5.135742 0.377517 0.377514 0.377511 0.345291 14 H 0.377517 0.484051 -0.016358 -0.016360 -0.021438 15 H 0.377514 -0.016358 0.484054 -0.016362 -0.021433 16 H 0.377511 -0.016360 -0.016362 0.484062 -0.021431 17 P 0.345291 -0.021438 -0.021433 -0.021431 13.150633 Mulliken charges: 1 1 C -0.511007 2 H 0.193211 3 H 0.193216 4 H 0.193216 5 C -0.511009 6 H 0.193223 7 H 0.193226 8 H 0.193223 9 C -0.511010 10 H 0.193219 11 H 0.193217 12 H 0.193219 13 C -0.511009 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 0.068635 5 C 0.068662 9 C 0.068646 13 C 0.068645 17 P 0.725412 APT charges: 1 1 C -0.269646 2 H 0.068805 3 H 0.068820 4 H 0.068821 5 C -0.269697 6 H 0.068825 7 H 0.068841 8 H 0.068824 9 C -0.269677 10 H 0.068832 11 H 0.068822 12 H 0.068828 13 C -0.269676 14 H 0.068832 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 -0.063200 5 C -0.063206 9 C -0.063194 13 C -0.063194 17 P 1.252794 Electronic spatial extent (au): = 2176.4353 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3155 Y= 7.1840 Z= 0.0000 Tot= 14.2577 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3125 YY= -20.5185 ZZ= -31.2639 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4691 YY= -3.3618 ZZ= -14.1073 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 157.2408 YYY= -125.8337 ZZZ= 0.0000 XYY= 53.7563 XXY= 0.4688 XXZ= -0.0005 XZZ= 81.3086 YZZ= -45.1414 YYZ= 0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1233.2825 YYYY= -640.3519 ZZZZ= -235.0194 XXXY= 235.1817 XXXZ= 0.0041 YYYX= 322.2056 YYYZ= 0.0019 ZZZX= -0.0008 ZZZY= 0.0006 XXYY= -292.9894 XXZZ= -293.7019 YYZZ= -143.4355 XXYZ= -0.0002 YYXZ= -0.0014 ZZXY= 123.0360 N-N= 2.626812272224D+02 E-N=-1.693579598199D+03 KE= 4.978542990465D+02 Exact polarizability: 60.518 0.000 60.519 0.000 0.000 60.518 Approx polarizability: 83.288 0.000 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 --- -2.5047 -0.0037 -0.0023 0.0009 5.1165 7.5702 Low frequencies --- 156.4500 192.0500 192.2801 Diagonal vibrational polarizability: 3.5391805 3.5380617 3.5376803 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 -- 156.4494 192.0499 192.2799 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 0.00 0.02 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.29 0.02 0.03 0.00 0.00 0.00 -0.39 3 1 0.00 0.25 -0.14 -0.01 0.03 0.00 -0.01 -0.35 0.22 4 1 0.00 -0.25 -0.14 -0.01 0.03 0.00 0.01 0.35 0.22 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 -0.03 0.00 0.00 0.11 0.05 -0.10 7 1 0.00 0.00 -0.28 -0.02 -0.03 0.00 0.00 0.00 0.11 8 1 0.23 0.08 0.14 -0.04 0.00 0.00 -0.11 -0.05 -0.10 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 10 1 0.00 -0.25 0.15 0.01 0.34 -0.21 0.01 -0.26 0.13 11 1 0.24 0.08 -0.15 -0.31 -0.12 0.21 0.24 0.06 -0.12 12 1 -0.24 0.17 0.00 0.35 -0.24 0.00 -0.21 0.13 0.00 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 -- 192.7438 221.3748 221.4390 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 0.00 0.00 0.02 0.00 0.17 0.00 0.00 0.00 0.17 2 1 0.00 0.00 0.31 0.17 0.24 0.00 0.00 0.00 0.24 3 1 -0.01 0.25 -0.12 -0.09 0.24 0.00 -0.15 0.00 0.24 4 1 0.01 -0.25 -0.12 -0.09 0.24 0.00 0.15 0.00 0.24 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 -0.05 0.14 -0.24 7 1 0.00 0.00 0.49 0.17 0.24 0.00 0.00 0.00 -0.24 8 1 -0.40 -0.13 -0.23 0.26 0.00 0.00 0.04 -0.14 -0.24 9 6 0.02 0.01 -0.01 -0.08 -0.12 0.10 -0.14 0.10 0.00 10 1 0.02 -0.07 0.02 -0.08 -0.12 0.21 -0.15 0.21 0.12 11 1 0.09 0.04 -0.07 -0.10 -0.12 0.21 -0.24 0.07 -0.12 12 1 -0.05 0.08 0.00 -0.16 -0.24 0.00 -0.20 0.14 0.00 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 -- 268.9015 269.3134 269.4215 Red. masses -- 2.4724 2.4733 2.4738 Frc consts -- 0.1053 0.1057 0.1058 IR Inten -- 1.7681 1.7691 1.7702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.00 0.00 0.00 0.15 0.02 0.15 0.00 2 1 -0.11 0.03 0.00 0.00 0.00 0.26 0.29 0.25 0.00 3 1 -0.15 0.03 0.00 -0.24 -0.01 0.25 -0.12 0.26 0.00 4 1 -0.15 0.03 0.00 0.24 0.00 0.25 -0.12 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 0.13 0.36 0.00 0.00 0.00 0.26 0.08 -0.05 0.00 8 1 0.27 -0.01 0.00 -0.07 0.22 0.25 0.11 -0.14 0.00 9 6 0.11 -0.04 -0.09 -0.08 -0.11 -0.05 -0.06 0.09 -0.10 10 1 0.12 -0.16 -0.33 -0.08 -0.12 0.06 -0.06 0.21 -0.08 11 1 0.24 0.01 -0.04 -0.08 -0.12 0.06 -0.16 0.06 -0.34 12 1 0.25 0.02 0.00 -0.16 -0.22 -0.14 -0.03 0.25 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 0.26 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 754.9123 754.9806 Red. masses -- 3.9109 3.5818 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 0.26 0.00 0.00 0.31 -0.02 0.00 0.00 0.00 0.05 2 1 0.25 0.00 0.00 0.41 0.02 0.00 0.00 0.00 -0.09 3 1 0.25 0.00 0.00 0.26 0.03 -0.01 0.25 0.02 -0.06 4 1 0.25 0.00 0.00 0.26 0.03 0.00 -0.25 -0.02 -0.06 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 -0.09 0.23 0.00 -0.05 0.29 0.00 0.00 0.00 -0.09 8 1 -0.08 0.23 0.00 0.12 -0.11 0.02 0.07 -0.24 -0.06 9 6 -0.09 -0.12 -0.21 0.01 0.07 0.14 -0.10 -0.15 -0.20 10 1 -0.09 -0.12 -0.20 0.01 -0.02 -0.10 -0.10 -0.13 -0.32 11 1 -0.08 -0.12 -0.20 0.14 0.11 0.13 -0.09 -0.14 -0.32 12 1 -0.08 -0.11 -0.20 0.18 0.16 0.27 -0.02 -0.03 -0.10 13 6 -0.09 -0.12 0.21 0.01 0.07 -0.15 0.10 0.14 -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 -- 755.2551 821.7883 822.0940 Red. masses -- 3.5841 1.1709 1.1709 Frc consts -- 1.2045 0.4659 0.4663 IR Inten -- 4.2344 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.00 0.00 0.00 0.07 0.00 -0.07 0.00 2 1 0.16 0.05 0.00 0.00 0.00 -0.17 0.45 0.10 0.00 3 1 -0.25 0.08 -0.02 0.38 0.04 -0.12 -0.23 0.16 -0.04 4 1 -0.25 0.08 0.02 -0.38 -0.04 -0.12 -0.23 0.16 0.04 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 -0.22 0.16 0.04 7 1 -0.11 0.31 0.00 0.00 0.00 0.03 0.06 -0.46 0.00 8 1 -0.11 0.31 0.00 -0.02 0.05 0.01 -0.23 0.16 -0.04 9 6 0.06 0.01 0.10 0.06 0.01 -0.03 -0.04 0.02 0.00 10 1 0.06 0.19 0.17 0.05 0.14 0.37 -0.03 -0.16 -0.17 11 1 -0.08 -0.03 -0.15 -0.15 -0.06 0.04 0.14 0.08 0.17 12 1 0.03 0.18 0.18 -0.23 -0.15 -0.23 0.08 -0.06 0.00 13 6 0.06 0.01 -0.10 -0.06 -0.01 -0.03 -0.04 0.03 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 0.18 -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 -- 822.1861 972.0346 972.0862 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 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.08 0.00 2 1 0.00 0.00 -0.04 0.00 0.00 -0.14 -0.37 -0.06 0.00 3 1 0.08 0.00 -0.02 0.32 0.04 -0.08 0.19 -0.12 0.04 4 1 -0.08 0.00 -0.02 -0.32 -0.04 -0.08 0.19 -0.12 -0.04 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 0.00 0.00 0.18 0.00 0.00 0.14 0.07 -0.37 0.00 8 1 -0.09 0.38 0.12 -0.07 0.32 0.08 -0.17 0.14 -0.04 9 6 0.01 -0.06 0.03 -0.07 0.05 0.00 -0.04 -0.05 0.05 10 1 0.01 0.18 -0.01 -0.06 -0.22 -0.24 -0.03 0.01 -0.22 11 1 -0.13 -0.10 -0.37 0.19 0.13 0.24 0.02 -0.03 -0.22 12 1 0.04 0.25 0.21 0.11 -0.08 0.00 0.15 0.22 0.27 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 -- 1012.9354 1012.9922 1013.0554 Red. masses -- 1.5950 1.5947 1.5945 Frc consts -- 0.9642 0.9642 0.9641 IR Inten -- 77.7096 77.7079 77.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.00 0.00 0.10 0.01 0.09 0.00 2 1 0.22 0.03 0.00 0.00 0.00 -0.20 -0.38 -0.06 0.00 3 1 -0.04 0.06 -0.03 0.38 0.06 -0.10 0.22 -0.15 0.05 4 1 -0.04 0.06 0.03 -0.38 -0.06 -0.10 0.22 -0.15 -0.05 5 6 0.08 0.00 0.00 0.00 0.00 0.10 0.06 0.05 0.00 6 1 -0.16 0.08 0.05 -0.07 0.38 -0.10 -0.17 0.14 0.03 7 1 0.07 -0.36 0.00 0.00 0.00 -0.20 0.05 -0.26 0.00 8 1 -0.16 0.08 -0.05 0.07 -0.38 -0.10 -0.17 0.14 -0.03 9 6 0.09 -0.04 -0.01 -0.02 -0.03 0.06 0.03 0.08 -0.03 10 1 0.08 0.27 0.33 -0.01 0.05 -0.12 0.02 -0.08 0.19 11 1 -0.24 -0.15 -0.22 0.05 0.00 -0.12 0.02 0.07 0.31 12 1 -0.19 0.07 -0.05 0.12 0.17 0.22 -0.10 -0.21 -0.23 13 6 0.09 -0.04 0.01 0.02 0.03 0.06 0.03 0.08 0.03 14 1 0.08 0.27 -0.33 0.01 -0.05 -0.12 0.02 -0.08 -0.19 15 1 -0.19 0.07 0.05 -0.12 -0.17 0.22 -0.09 -0.21 0.23 16 1 -0.24 -0.15 0.22 -0.05 0.00 -0.12 0.02 0.07 -0.31 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 -- 1360.5865 1360.5921 1360.8858 Red. masses -- 1.2063 1.2063 1.2061 Frc consts -- 1.3157 1.3157 1.3160 IR Inten -- 21.0725 21.0332 21.0207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 2 1 0.41 0.18 0.00 0.03 0.01 0.02 -0.19 -0.09 0.00 3 1 0.41 -0.08 -0.16 0.03 -0.02 -0.01 -0.19 0.06 0.06 4 1 0.41 -0.08 0.16 0.03 0.01 0.01 -0.19 0.06 -0.06 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 0.00 0.00 -0.24 0.39 -0.17 7 1 0.00 0.04 0.00 0.00 0.00 0.02 0.03 0.49 0.00 8 1 -0.01 0.04 0.03 0.01 0.01 0.00 -0.24 0.39 0.17 9 6 -0.02 -0.03 -0.04 -0.03 -0.04 -0.08 -0.01 -0.02 -0.03 10 1 -0.02 0.12 0.19 -0.03 0.20 0.37 -0.01 0.09 0.11 11 1 0.13 0.03 0.18 0.20 0.04 0.37 0.07 0.01 0.13 12 1 0.12 0.14 0.12 0.21 0.29 0.22 0.05 0.11 0.08 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 -- 1388.2222 1453.6641 1453.7977 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3448 1.3061 1.3064 IR Inten -- 0.0002 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 2 1 0.26 0.11 0.00 0.00 0.00 -0.36 0.00 0.00 -0.27 3 1 0.26 -0.06 -0.10 -0.14 0.19 -0.03 -0.10 0.15 -0.02 4 1 0.26 -0.06 0.10 0.14 -0.19 -0.03 0.11 -0.14 -0.02 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 -0.27 0.08 0.04 7 1 0.02 0.29 0.00 0.00 0.00 -0.13 0.00 0.00 0.42 8 1 -0.14 0.23 0.10 -0.08 0.03 -0.01 0.26 -0.08 0.03 9 6 0.02 0.03 0.05 0.02 0.02 -0.02 0.02 -0.02 0.01 10 1 0.02 -0.14 -0.25 0.02 -0.35 0.02 0.01 0.19 -0.25 11 1 -0.14 -0.03 -0.25 -0.37 -0.12 0.16 0.05 -0.01 0.19 12 1 -0.14 -0.20 -0.15 0.02 0.22 0.10 -0.32 0.15 -0.03 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 1461.2312 1461.2803 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 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 2 1 -0.20 -0.10 0.00 0.17 0.08 0.00 0.00 0.00 0.36 3 1 0.10 0.31 -0.24 -0.08 -0.25 0.19 0.15 -0.19 0.03 4 1 0.10 0.31 0.24 -0.08 -0.25 -0.19 -0.15 0.19 0.03 5 6 0.04 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.03 6 1 -0.25 -0.20 0.23 -0.21 -0.16 0.19 0.23 -0.08 -0.03 7 1 0.03 0.22 0.00 0.02 0.19 0.00 0.00 0.00 -0.36 8 1 -0.26 -0.20 -0.24 -0.21 -0.17 -0.19 -0.23 0.08 -0.03 9 6 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.02 0.00 10 1 -0.01 -0.06 0.16 -0.01 0.32 -0.07 0.02 0.07 -0.23 11 1 0.04 0.03 -0.16 0.30 0.10 -0.08 -0.07 -0.04 0.23 12 1 0.21 -0.15 0.00 -0.09 -0.14 -0.09 -0.29 0.21 0.00 13 6 -0.02 0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.02 0.00 14 1 -0.01 -0.06 -0.16 -0.01 0.32 0.07 -0.02 -0.07 -0.23 15 1 0.21 -0.15 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 -- 1480.7929 1480.8202 1480.8927 Red. masses -- 1.0411 1.0410 1.0411 Frc consts -- 1.3450 1.3450 1.3452 IR Inten -- 25.6211 25.5938 25.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.43 -0.21 -0.10 0.00 -0.08 -0.04 0.00 3 1 0.19 -0.23 0.03 0.09 0.28 -0.21 0.06 0.12 -0.11 4 1 -0.19 0.23 0.03 0.09 0.28 0.21 0.06 0.12 0.11 5 6 0.00 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 6 1 -0.29 0.10 0.03 0.18 0.13 -0.16 -0.17 -0.16 0.17 7 1 0.00 0.00 0.44 -0.02 -0.18 0.00 0.02 0.16 0.00 8 1 0.28 -0.10 0.03 0.18 0.13 0.16 -0.17 -0.16 -0.17 9 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.02 0.00 10 1 0.01 -0.23 0.03 -0.01 0.32 -0.13 0.02 0.03 -0.27 11 1 -0.22 -0.07 0.03 0.28 0.09 -0.03 -0.12 -0.06 0.30 12 1 0.06 0.09 0.06 -0.16 -0.10 -0.10 -0.33 0.27 0.02 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 -0.17 -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 3063.6639 3063.6913 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7129 5.7130 IR Inten -- 4.8750 4.8795 4.8784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 2 1 -0.14 0.40 0.00 0.01 -0.04 0.00 0.09 -0.25 0.00 3 1 -0.13 -0.20 -0.34 0.02 0.02 0.04 0.09 0.13 0.23 4 1 -0.13 -0.20 0.34 0.01 0.02 -0.03 0.09 0.13 -0.23 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 -0.09 0.00 0.01 0.01 -0.16 -0.22 -0.40 7 1 0.12 0.00 0.00 -0.01 0.00 0.00 0.48 0.01 0.00 8 1 -0.04 -0.05 0.09 0.00 0.00 0.00 -0.16 -0.22 0.40 9 6 0.01 0.01 0.02 0.01 0.02 0.03 0.00 0.00 0.01 10 1 -0.30 0.00 0.00 -0.38 0.00 0.00 -0.11 0.00 0.00 11 1 0.10 -0.29 0.00 0.13 -0.36 0.00 0.03 -0.09 0.00 12 1 0.11 0.15 -0.25 0.13 0.18 -0.30 0.04 0.05 -0.09 13 6 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.00 0.00 -0.01 14 1 -0.22 0.00 0.00 0.43 0.00 0.00 -0.11 0.00 0.00 15 1 0.08 0.11 0.19 -0.14 -0.21 -0.35 0.04 0.05 0.09 16 1 0.08 -0.21 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 -- 3065.7470 3156.9874 3157.0397 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4934 6.4936 IR Inten -- 0.0000 0.0004 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.04 2 1 -0.09 0.27 0.00 -0.14 0.38 0.00 0.00 0.00 -0.01 3 1 -0.09 -0.14 -0.24 0.07 0.09 0.17 0.11 0.16 0.26 4 1 -0.09 -0.14 0.24 0.07 0.09 -0.17 -0.11 -0.16 0.26 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 0.29 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.01 8 1 -0.10 -0.13 0.24 0.06 0.10 -0.17 0.12 0.16 -0.28 9 6 -0.01 -0.01 -0.02 0.02 0.03 -0.03 0.04 -0.03 0.00 10 1 0.29 0.00 0.00 -0.21 0.01 -0.01 -0.38 -0.01 0.00 11 1 -0.10 0.27 0.00 0.07 -0.18 -0.01 -0.11 0.34 0.00 12 1 -0.10 -0.14 0.23 -0.13 -0.19 0.33 0.00 -0.02 0.02 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 -- 3157.4611 3157.4993 3157.5528 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4837 6.4838 IR Inten -- 0.0001 0.0006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 2 1 0.17 -0.47 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 -0.09 -0.11 -0.21 0.15 0.20 0.34 -0.05 -0.07 -0.11 4 1 -0.09 -0.11 0.21 -0.15 -0.20 0.34 0.05 0.07 -0.12 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 6 1 0.07 0.12 0.20 -0.01 -0.02 -0.03 0.15 0.21 0.35 7 1 0.49 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.07 0.12 -0.20 0.01 0.02 -0.03 -0.15 -0.21 0.35 9 6 0.03 -0.02 0.00 -0.04 -0.02 0.03 0.01 -0.04 0.02 10 1 -0.25 0.00 0.00 0.39 0.00 0.01 -0.13 -0.01 0.00 11 1 -0.08 0.24 0.00 -0.01 0.02 0.00 -0.14 0.40 0.01 12 1 0.01 0.00 0.00 0.13 0.19 -0.33 0.10 0.13 -0.24 13 6 0.03 -0.02 0.00 0.04 0.02 0.03 -0.01 0.04 0.02 14 1 -0.24 0.00 0.00 -0.39 0.00 0.01 0.13 0.01 0.00 15 1 0.01 0.00 0.01 -0.13 -0.19 -0.33 -0.10 -0.13 -0.24 16 1 -0.08 0.24 0.00 0.01 -0.01 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 -- 3159.3835 3159.4332 3159.4435 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4961 6.4963 6.4963 IR Inten -- 3.7201 3.7172 3.7173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 -0.06 2 1 -0.05 0.14 0.00 -0.16 0.44 0.00 0.00 0.00 -0.01 3 1 0.03 0.04 0.07 0.08 0.10 0.19 0.15 0.21 0.35 4 1 0.03 0.04 -0.07 0.08 0.10 -0.19 -0.15 -0.21 0.35 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 6 1 0.07 0.12 0.20 0.00 0.00 0.01 0.15 0.21 0.35 7 1 0.50 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.08 0.12 -0.21 0.00 0.01 -0.01 -0.14 -0.21 0.35 9 6 -0.05 -0.01 0.02 0.02 -0.05 0.02 0.01 0.02 -0.02 10 1 0.42 0.00 0.01 -0.22 -0.01 0.00 -0.13 0.00 0.00 11 1 0.02 -0.08 0.00 -0.16 0.45 0.01 0.05 -0.13 0.00 12 1 0.10 0.16 -0.27 0.09 0.11 -0.20 -0.09 -0.13 0.23 13 6 -0.05 -0.01 -0.02 0.02 -0.05 -0.02 -0.01 -0.02 -0.02 14 1 0.42 0.00 -0.01 -0.22 -0.01 0.00 0.13 0.00 0.00 15 1 0.10 0.15 0.27 0.09 0.11 0.20 0.10 0.14 0.24 16 1 0.02 -0.09 0.00 -0.16 0.45 -0.01 -0.05 0.13 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 -- 545.37634 545.39701 545.41744 X -0.15135 -0.00204 0.98848 Y 0.98848 0.00162 0.15135 Z -0.00191 1.00000 0.00177 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): 3.30917 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) 318.60 386.89 387.48 387.64 884.03 1086.15 1086.25 1086.64 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 4545.71 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 0.185845D-55 -55.730850 -128.325024 Total V=0 0.323296D+15 14.509600 33.409590 Vib (Bot) 0.377340D-68 -68.423267 -157.550394 Vib (Bot) 1 0.129361D+01 0.111802 0.257434 Vib (Bot) 2 0.104135D+01 0.017595 0.040514 Vib (Bot) 3 0.104001D+01 0.017039 0.039233 Vib (Bot) 4 0.103733D+01 0.015918 0.036652 Vib (Bot) 5 0.893008D+00 -0.049145 -0.113160 Vib (Bot) 6 0.892725D+00 -0.049282 -0.113477 Vib (Bot) 7 0.719109D+00 -0.143205 -0.329742 Vib (Bot) 8 0.717859D+00 -0.143961 -0.331482 Vib (Bot) 9 0.717532D+00 -0.144159 -0.331938 Vib (Bot) 10 0.239406D+00 -0.620865 -1.429594 Vib (V=0) 0.656422D+02 1.817183 4.184220 Vib (V=0) 1 0.188687D+01 0.275743 0.634921 Vib (V=0) 2 0.165516D+01 0.218841 0.503899 Vib (V=0) 3 0.165396D+01 0.218525 0.503173 Vib (V=0) 4 0.165155D+01 0.217891 0.501712 Vib (V=0) 5 0.152346D+01 0.182830 0.420982 Vib (V=0) 6 0.152321D+01 0.182760 0.420820 Vib (V=0) 7 0.137585D+01 0.138572 0.319074 Vib (V=0) 8 0.137483D+01 0.138248 0.318328 Vib (V=0) 9 0.137456D+01 0.138163 0.318132 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 0.000002539 0.000000646 -0.000000053 2 1 0.000000407 0.000001030 -0.000000269 3 1 -0.000000211 0.000000857 0.000000190 4 1 -0.000000386 0.000001278 0.000000311 5 6 0.000000546 -0.000003589 0.000000177 6 1 -0.000000847 0.000000045 -0.000000330 7 1 -0.000000797 -0.000000532 0.000000261 8 1 -0.000001268 -0.000000045 -0.000000190 9 6 0.000000248 -0.000000220 0.000000043 10 1 0.000000487 -0.000000794 -0.000000124 11 1 0.000001000 -0.000000470 0.000000092 12 1 0.000000511 -0.000000245 -0.000000095 13 6 0.000000145 -0.000000269 0.000000348 14 1 0.000000356 -0.000000964 0.000000029 15 1 0.000000358 -0.000000275 -0.000000014 16 1 0.000001086 -0.000000125 -0.000000028 17 15 -0.000004175 0.000003670 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004175 RMS 0.000001118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003095 RMS 0.000000468 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 0.02967 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= 75.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008411 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 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 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 3.43250 0.00000 0.00000 -0.00001 -0.00001 3.43249 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43239 0.00000 0.00000 0.00002 0.00002 3.43241 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R13 2.06601 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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 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 1.91867 0.00000 0.00000 -0.00001 -0.00001 1.91866 A12 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91866 0.00000 0.00000 -0.00001 -0.00001 1.91865 A16 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91855 0.00000 0.00000 0.00001 0.00001 1.91855 A18 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A19 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91866 0.00000 0.00000 -0.00001 -0.00001 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 1.91854 0.00000 0.00000 0.00001 0.00001 1.91855 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91053 0.00000 0.00000 0.00001 0.00001 1.91054 A27 1.91053 0.00000 0.00000 0.00001 0.00001 1.91054 A28 1.91074 0.00000 0.00000 -0.00001 -0.00001 1.91073 A29 1.91074 0.00000 0.00000 -0.00001 -0.00001 1.91073 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14145 0.00000 0.00000 0.00014 0.00014 -3.14159 D2 1.04699 0.00000 0.00000 0.00015 0.00015 1.04714 D3 -1.04728 0.00000 0.00000 0.00014 0.00014 -1.04714 D4 -1.04736 0.00000 0.00000 0.00014 0.00014 -1.04721 D5 3.14137 0.00000 0.00000 0.00015 0.00015 3.14152 D6 1.04710 0.00000 0.00000 0.00014 0.00014 1.04724 D7 1.04707 0.00000 0.00000 0.00014 0.00014 1.04721 D8 -1.04739 0.00000 0.00000 0.00015 0.00015 -1.04724 D9 3.14153 0.00000 0.00000 0.00014 0.00014 -3.14152 D10 1.04705 0.00000 0.00000 0.00015 0.00015 1.04719 D11 3.14138 0.00000 0.00000 0.00015 0.00015 3.14154 D12 -1.04729 0.00000 0.00000 0.00014 0.00014 -1.04715 D13 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D14 -1.04740 0.00000 0.00000 0.00015 0.00015 -1.04725 D15 1.04711 0.00000 0.00000 0.00014 0.00014 1.04725 D16 -1.04734 0.00000 0.00000 0.00014 0.00014 -1.04720 D17 1.04700 0.00000 0.00000 0.00015 0.00015 1.04715 D18 3.14151 0.00000 0.00000 0.00014 0.00014 -3.14154 D19 -3.14112 0.00000 0.00000 0.00009 0.00009 -3.14103 D20 1.04767 0.00000 0.00000 0.00008 0.00008 1.04776 D21 -1.04691 0.00000 0.00000 0.00010 0.00010 -1.04681 D22 -1.04673 0.00000 0.00000 0.00009 0.00009 -1.04664 D23 -3.14112 0.00000 0.00000 0.00008 0.00008 -3.14104 D24 1.04748 0.00000 0.00000 0.00010 0.00010 1.04758 D25 1.04761 0.00000 0.00000 0.00009 0.00009 1.04770 D26 -1.04679 0.00000 0.00000 0.00009 0.00009 -1.04670 D27 -3.14137 0.00000 0.00000 0.00011 0.00011 -3.14126 D28 3.14099 0.00000 0.00000 0.00004 0.00004 3.14103 D29 -1.04780 0.00000 0.00000 0.00005 0.00005 -1.04776 D30 1.04678 0.00000 0.00000 0.00003 0.00003 1.04681 D31 -1.04774 0.00000 0.00000 0.00004 0.00004 -1.04770 D32 1.04666 0.00000 0.00000 0.00004 0.00004 1.04670 D33 3.14124 0.00000 0.00000 0.00002 0.00002 3.14126 D34 1.04660 0.00000 0.00000 0.00004 0.00004 1.04664 D35 3.14099 0.00000 0.00000 0.00005 0.00005 3.14104 D36 -1.04761 0.00000 0.00000 0.00003 0.00003 -1.04758 Item Value Threshold Converged? 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KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 16 minutes 48.4 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:07:57 2014.