Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86663/Gau-23260.inp" -scrdir="/home/scan-user-1/run/86663/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23261. 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.6367352.cx1b/rwf ---------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity nosymm ---------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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]+ optimizaton frequency -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.59011 0.11475 0.00773 C -1.22989 0.11478 0.00773 H -1.58654 1.12358 0.00968 H -1.58656 -0.38793 -0.8669 H -1.58656 -0.39132 0.8804 C 1.19676 -1.60117 0.00773 H 0.83989 -2.10563 -0.86581 H 2.26676 -1.60118 0.00748 H 0.84028 -2.10549 0.8815 C 1.19679 0.9727 1.49375 H 2.26679 0.97255 1.49383 H 0.84026 1.98156 1.49367 H 0.83999 0.46839 2.3674 C 1.19679 0.9727 -1.4783 H 0.84004 1.98148 -1.47836 H 2.26679 0.97279 -1.47824 H 0.84021 0.46824 -2.35195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4713 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1111 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.1111 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.1111 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9863 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9863 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0137 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9862 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0137 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9863 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0137 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9863 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9863 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9911 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0089 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9911 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9911 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9911 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0089 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0089 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9911 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9911 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9933 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9933 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0067 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9933 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0067 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 59.9933 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0067 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9933 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9933 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.590113 0.114754 0.007725 2 6 0 -1.229887 0.114777 0.007725 3 1 0 -1.586541 1.123585 0.009681 4 1 0 -1.586559 -0.387927 -0.866903 5 1 0 -1.586560 -0.391315 0.880397 6 6 0 1.196759 -1.601166 0.007725 7 1 0 0.839889 -2.105634 -0.865805 8 1 0 2.266759 -1.601178 0.007483 9 1 0 0.840284 -2.105495 0.881497 10 6 0 1.196791 0.972702 1.493749 11 1 0 2.266791 0.972553 1.493827 12 1 0 0.840264 1.981558 1.493671 13 1 0 0.839990 0.468394 2.367400 14 6 0 1.196791 0.972702 -1.478299 15 1 0 0.840040 1.981478 -1.478358 16 1 0 2.266791 0.972791 -1.478240 17 1 0 0.840214 0.468236 -2.351950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399076 1.070000 0.000000 4 H 2.399076 1.070000 1.747303 0.000000 5 H 2.399076 1.070000 1.747303 1.747303 0.000000 6 C 1.820000 2.972048 3.895000 3.159712 3.157872 7 H 2.399076 3.158678 4.133024 2.972905 3.446123 8 H 2.399076 3.895001 4.719349 4.133351 4.132047 9 H 2.399076 3.158906 4.132372 3.449132 2.971192 10 C 1.820000 2.972048 3.157872 3.895000 3.159713 11 H 2.399076 3.895001 4.132029 4.719349 4.133369 12 H 2.399076 3.158865 2.971148 4.132340 3.449073 13 H 2.399076 3.158718 3.446181 4.133055 2.972949 14 C 1.820000 2.972048 3.159712 3.157872 3.895000 15 H 2.399076 3.158736 2.972967 3.446207 4.133069 16 H 2.399076 3.895001 4.133377 4.132020 4.719349 17 H 2.399076 3.158848 3.449047 2.971129 4.132327 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.972047 3.895001 3.158905 3.158678 0.000000 11 H 3.158718 4.132693 2.972089 3.447354 1.070000 12 H 3.895001 4.719350 4.132752 4.132645 1.070000 13 H 3.158865 4.132704 3.447899 2.972005 1.070000 14 C 2.972047 3.158905 3.158678 3.895001 2.972048 15 H 3.895001 4.132760 4.132636 4.719350 3.158848 16 H 3.158847 3.447873 2.971985 4.132690 3.158737 17 H 3.158736 2.972109 3.447380 4.132707 3.895002 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 3.158866 3.158719 3.895002 0.000000 15 H 3.447816 2.972029 4.132709 1.070000 0.000000 16 H 2.972067 3.447440 4.132690 1.070000 1.747303 17 H 4.132730 4.132668 4.719351 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3161003 3.3161000 3.3160989 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 263.7075031789 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= 3.45D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.822737768 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34212 -10.37087 -10.37086 -10.37086 -10.37085 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99534 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58543 -0.58543 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10832 -0.10831 -0.10831 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03508 -0.03508 -0.03368 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19817 0.19819 0.19819 0.24168 Alpha virt. eigenvalues -- 0.24169 0.30162 0.43604 0.43605 0.43605 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46169 0.47430 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56945 0.56946 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71661 0.73166 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83465 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10286 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23408 1.30543 1.30544 1.50023 1.50024 Alpha virt. eigenvalues -- 1.50024 1.75463 1.85851 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90160 1.90160 Alpha virt. eigenvalues -- 1.90160 1.96713 1.96713 1.96713 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49598 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69946 2.69946 2.69946 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03094 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28713 Alpha virt. eigenvalues -- 3.28713 3.29304 3.29304 3.29304 3.35081 Alpha virt. eigenvalues -- 4.26290 4.27592 4.27592 4.27593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.172642 0.345988 -0.022373 -0.022393 -0.022393 0.346054 2 C 0.345988 5.118082 0.381912 0.381931 0.381931 -0.031702 3 H -0.022373 0.381912 0.480441 -0.016516 -0.016516 0.001702 4 H -0.022393 0.381931 -0.016516 0.480448 -0.016513 -0.001802 5 H -0.022393 0.381931 -0.016516 -0.016513 0.480447 -0.001813 6 C 0.346054 -0.031702 0.001702 -0.001802 -0.001813 5.118091 7 H -0.022390 -0.001806 0.000006 0.000797 -0.000153 0.381919 8 H -0.022388 0.001703 -0.000031 0.000006 0.000006 0.381928 9 H -0.022386 -0.001808 0.000006 -0.000151 0.000801 0.381917 10 C 0.346010 -0.031707 -0.001813 0.001702 -0.001801 -0.031700 11 H -0.022390 0.001703 0.000006 -0.000031 0.000006 -0.001807 12 H -0.022374 -0.001809 0.000801 0.000006 -0.000151 0.001702 13 H -0.022393 -0.001805 -0.000153 0.000006 0.000797 -0.001807 14 C 0.346011 -0.031707 -0.001802 -0.001811 0.001702 -0.031700 15 H -0.022377 -0.001806 0.000797 -0.000153 0.000006 0.001702 16 H -0.022389 0.001703 0.000006 0.000006 -0.000031 -0.001808 17 H -0.022389 -0.001808 -0.000151 0.000801 0.000006 -0.001807 7 8 9 10 11 12 1 P -0.022390 -0.022388 -0.022386 0.346010 -0.022390 -0.022374 2 C -0.001806 0.001703 -0.001808 -0.031707 0.001703 -0.001809 3 H 0.000006 -0.000031 0.000006 -0.001813 0.000006 0.000801 4 H 0.000797 0.000006 -0.000151 0.001702 -0.000031 0.000006 5 H -0.000153 0.000006 0.000801 -0.001801 0.000006 -0.000151 6 C 0.381919 0.381928 0.381917 -0.031700 -0.001807 0.001702 7 H 0.480431 -0.016513 -0.016513 0.001702 0.000006 -0.000031 8 H -0.016513 0.480430 -0.016513 -0.001807 0.000799 0.000006 9 H -0.016513 -0.016513 0.480431 -0.001808 -0.000152 0.000006 10 C 0.001702 -0.001807 -0.001808 5.118088 0.381925 0.381917 11 H 0.000006 0.000799 -0.000152 0.381925 0.480435 -0.016513 12 H -0.000031 0.000006 0.000006 0.381917 -0.016513 0.480427 13 H 0.000006 -0.000152 0.000799 0.381926 -0.016513 -0.016516 14 C -0.001808 -0.001807 0.001702 -0.031712 -0.001807 -0.001808 15 H 0.000006 0.000006 -0.000031 -0.001807 -0.000152 0.000799 16 H -0.000152 0.000799 0.000006 -0.001806 0.000799 -0.000152 17 H 0.000799 -0.000152 0.000006 0.001702 0.000006 0.000006 13 14 15 16 17 1 P -0.022393 0.346011 -0.022377 -0.022389 -0.022389 2 C -0.001805 -0.031707 -0.001806 0.001703 -0.001808 3 H -0.000153 -0.001802 0.000797 0.000006 -0.000151 4 H 0.000006 -0.001811 -0.000153 0.000006 0.000801 5 H 0.000797 0.001702 0.000006 -0.000031 0.000006 6 C -0.001807 -0.031700 0.001702 -0.001808 -0.001807 7 H 0.000006 -0.001808 0.000006 -0.000152 0.000799 8 H -0.000152 -0.001807 0.000006 0.000799 -0.000152 9 H 0.000799 0.001702 -0.000031 0.000006 0.000006 10 C 0.381926 -0.031712 -0.001807 -0.001806 0.001702 11 H -0.016513 -0.001807 -0.000152 0.000799 0.000006 12 H -0.016516 -0.001808 0.000799 -0.000152 0.000006 13 H 0.480444 0.001702 0.000006 0.000006 -0.000031 14 C 0.001702 5.118088 0.381920 0.381925 0.381924 15 H 0.000006 0.381920 0.480426 -0.016512 -0.016516 16 H 0.000006 0.381925 -0.016512 0.480435 -0.016514 17 H -0.000031 0.381924 -0.016516 -0.016514 0.480444 Mulliken charges: 1 1 P 0.711929 2 C -0.508995 3 H 0.193679 4 H 0.193667 5 H 0.193667 6 C -0.509069 7 H 0.193693 8 H 0.193682 9 H 0.193690 10 C -0.509012 11 H 0.193680 12 H 0.193684 13 H 0.193677 14 C -0.509013 15 H 0.193687 16 H 0.193680 17 H 0.193674 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711929 2 C 0.072018 6 C 0.071996 10 C 0.072028 14 C 0.072028 Electronic spatial extent (au): = 664.7543 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8345 Y= 0.5511 Z= 0.0371 Tot= 2.8879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5684 YY= -31.1779 ZZ= -31.2408 XY= 0.3253 XZ= 0.0219 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0939 YY= -0.5155 ZZ= -0.5784 XY= 0.3253 XZ= 0.0219 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.7064 YYY= -12.4357 ZZZ= -0.7280 XYY= -17.2049 XXY= -3.3931 XXZ= -0.2286 XZZ= -17.2423 YZZ= -1.8974 YYZ= -0.2366 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.9211 YYYY= -236.5853 ZZZZ= -233.3555 XXXY= -6.5078 XXXZ= -0.4390 YYYX= -12.2278 YYYZ= -0.0944 ZZZX= -0.3916 ZZZY= -0.0450 XXYY= -91.3897 XXZZ= -91.0021 YYZZ= -77.8071 XXYZ= -0.0260 YYXZ= -0.1402 ZZXY= 4.3183 N-N= 2.637075031789D+02 E-N=-1.695834037284D+03 KE= 4.982226783700D+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 15 -0.000171416 0.000157555 0.000000251 2 6 0.018300679 -0.000042914 0.000000772 3 1 -0.006041225 0.015107159 0.000024516 4 1 -0.005969646 -0.007544633 -0.013128905 5 1 -0.005969818 -0.007588772 0.013103341 6 6 -0.006036712 0.017162396 -0.000002322 7 1 -0.005118198 -0.008205498 -0.013124584 8 1 0.016244647 -0.000565928 -0.000003924 9 1 -0.005113649 -0.008201925 0.013127716 10 6 -0.006078618 -0.008615013 -0.014909619 11 1 0.016272149 0.000321494 0.000502010 12 1 -0.005122792 0.015437103 0.000536606 13 1 -0.005133068 -0.007284882 0.013610343 14 6 -0.006078578 -0.008610783 0.014912013 15 1 -0.005125800 0.015436569 -0.000539658 16 1 0.016272107 0.000325738 -0.000499435 17 1 -0.005130061 -0.007287667 -0.013609121 ------------------------------------------------------------------- Cartesian Forces: Max 0.018300679 RMS 0.009406370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016295819 RMS 0.006231820 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 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 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.39549932D-03 EMin= 8.99690524D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01639561 RMS(Int)= 0.00003800 Iteration 2 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 -0.00032 0.00000 -0.00126 -0.00126 3.43804 R2 3.43930 -0.00019 0.00000 -0.00073 -0.00073 3.43857 R3 3.43930 -0.00030 0.00000 -0.00118 -0.00118 3.43812 R4 3.43930 -0.00030 0.00000 -0.00118 -0.00118 3.43812 R5 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R6 2.02201 0.01626 0.00000 0.04271 0.04271 2.06472 R7 2.02201 0.01626 0.00000 0.04271 0.04271 2.06472 R8 2.02201 0.01630 0.00000 0.04281 0.04281 2.06481 R9 2.02201 0.01623 0.00000 0.04264 0.04264 2.06465 R10 2.02201 0.01630 0.00000 0.04280 0.04280 2.06481 R11 2.02201 0.01628 0.00000 0.04276 0.04276 2.06476 R12 2.02201 0.01626 0.00000 0.04270 0.04270 2.06471 R13 2.02201 0.01626 0.00000 0.04271 0.04271 2.06471 R14 2.02201 0.01626 0.00000 0.04270 0.04270 2.06471 R15 2.02201 0.01628 0.00000 0.04276 0.04276 2.06476 R16 2.02201 0.01626 0.00000 0.04270 0.04270 2.06471 A1 1.91063 -0.00002 0.00000 -0.00011 -0.00011 1.91053 A2 1.91063 0.00004 0.00000 0.00052 0.00052 1.91115 A3 1.91063 0.00004 0.00000 0.00052 0.00052 1.91115 A4 1.91063 -0.00002 0.00000 -0.00038 -0.00039 1.91025 A5 1.91063 -0.00002 0.00000 -0.00038 -0.00038 1.91025 A6 1.91063 -0.00002 0.00000 -0.00016 -0.00016 1.91047 A7 1.91063 0.00068 0.00000 0.00407 0.00406 1.91470 A8 1.91063 0.00058 0.00000 0.00343 0.00342 1.91406 A9 1.91063 0.00058 0.00000 0.00344 0.00343 1.91406 A10 1.91063 -0.00063 0.00000 -0.00373 -0.00374 1.90689 A11 1.91063 -0.00063 0.00000 -0.00373 -0.00373 1.90690 A12 1.91063 -0.00058 0.00000 -0.00348 -0.00349 1.90715 A13 1.91063 0.00065 0.00000 0.00390 0.00390 1.91453 A14 1.91063 0.00055 0.00000 0.00324 0.00323 1.91386 A15 1.91063 0.00065 0.00000 0.00389 0.00388 1.91451 A16 1.91063 -0.00061 0.00000 -0.00369 -0.00370 1.90694 A17 1.91063 -0.00063 0.00000 -0.00366 -0.00367 1.90697 A18 1.91063 -0.00061 0.00000 -0.00368 -0.00369 1.90695 A19 1.91063 0.00059 0.00000 0.00343 0.00342 1.91405 A20 1.91063 0.00066 0.00000 0.00393 0.00392 1.91455 A21 1.91063 0.00058 0.00000 0.00345 0.00345 1.91408 A22 1.91063 -0.00063 0.00000 -0.00374 -0.00375 1.90688 A23 1.91063 -0.00059 0.00000 -0.00358 -0.00358 1.90705 A24 1.91063 -0.00060 0.00000 -0.00348 -0.00349 1.90714 A25 1.91063 0.00066 0.00000 0.00394 0.00393 1.91456 A26 1.91063 0.00059 0.00000 0.00343 0.00342 1.91405 A27 1.91063 0.00058 0.00000 0.00344 0.00343 1.91407 A28 1.91063 -0.00063 0.00000 -0.00375 -0.00375 1.90688 A29 1.91063 -0.00060 0.00000 -0.00349 -0.00349 1.90714 A30 1.91063 -0.00059 0.00000 -0.00357 -0.00358 1.90705 D1 3.13965 0.00000 0.00000 0.00016 0.00016 3.13981 D2 -1.04914 0.00000 0.00000 0.00018 0.00018 -1.04896 D3 1.04526 0.00000 0.00000 0.00012 0.00012 1.04538 D4 1.04526 0.00001 0.00000 0.00037 0.00037 1.04563 D5 3.13965 0.00001 0.00000 0.00040 0.00040 3.14005 D6 -1.04914 0.00001 0.00000 0.00034 0.00034 -1.04880 D7 -1.04914 -0.00001 0.00000 -0.00006 -0.00006 -1.04920 D8 1.04526 0.00000 0.00000 -0.00004 -0.00004 1.04522 D9 3.13965 -0.00001 0.00000 -0.00010 -0.00010 3.13955 D10 1.04696 0.00001 0.00000 0.00015 0.00015 1.04711 D11 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D12 -1.04744 -0.00001 0.00000 -0.00014 -0.00014 -1.04758 D13 3.14135 0.00003 0.00000 0.00049 0.00049 -3.14135 D14 -1.04744 0.00002 0.00000 0.00034 0.00034 -1.04710 D15 1.04696 0.00001 0.00000 0.00020 0.00020 1.04715 D16 -1.04744 -0.00001 0.00000 -0.00018 -0.00018 -1.04762 D17 1.04696 -0.00002 0.00000 -0.00033 -0.00033 1.04663 D18 3.14135 -0.00003 0.00000 -0.00047 -0.00047 3.14088 D19 3.14144 -0.00002 0.00000 0.00002 0.00002 3.14146 D20 -1.04735 -0.00002 0.00000 -0.00006 -0.00006 -1.04741 D21 1.04704 -0.00001 0.00000 0.00019 0.00019 1.04723 D22 1.04704 -0.00001 0.00000 0.00007 0.00007 1.04711 D23 3.14144 -0.00001 0.00000 -0.00001 -0.00001 3.14143 D24 -1.04735 0.00000 0.00000 0.00024 0.00024 -1.04711 D25 -1.04735 0.00004 0.00000 0.00087 0.00087 -1.04648 D26 1.04704 0.00003 0.00000 0.00079 0.00079 1.04784 D27 3.14144 0.00005 0.00000 0.00104 0.00104 -3.14070 D28 1.04708 0.00002 0.00000 0.00005 0.00005 1.04713 D29 3.14148 0.00002 0.00000 -0.00003 -0.00003 3.14145 D30 -1.04731 0.00001 0.00000 -0.00020 -0.00020 -1.04751 D31 3.14148 0.00001 0.00000 0.00000 0.00000 3.14148 D32 -1.04731 0.00001 0.00000 -0.00008 -0.00008 -1.04739 D33 1.04708 0.00000 0.00000 -0.00025 -0.00025 1.04683 D34 -1.04732 -0.00003 0.00000 -0.00080 -0.00080 -1.04812 D35 1.04708 -0.00004 0.00000 -0.00088 -0.00088 1.04620 D36 3.14148 -0.00005 0.00000 -0.00105 -0.00105 3.14042 Item Value Threshold Converged? Maximum Force 0.016296 0.000450 NO RMS Force 0.006232 0.000300 NO Maximum Displacement 0.042701 0.001800 NO RMS Displacement 0.016399 0.001200 NO Predicted change in Energy=-4.291101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.589594 0.115135 0.007727 2 6 0 -1.229740 0.114754 0.007725 3 1 0 -1.598343 1.143312 0.009569 4 1 0 -1.597358 -0.398178 -0.884205 5 1 0 -1.597364 -0.401381 0.897803 6 6 0 1.196307 -1.600350 0.007709 7 1 0 0.834079 -2.119030 -0.883161 8 1 0 2.288867 -1.603766 0.007468 9 1 0 0.834465 -2.118894 0.898814 10 6 0 1.196766 0.972426 1.493163 11 1 0 2.289387 0.974118 1.495977 12 1 0 0.834823 2.003323 1.497159 13 1 0 0.834750 0.459676 2.387481 14 6 0 1.196760 0.972455 -1.477695 15 1 0 0.834585 2.003271 -1.481826 16 1 0 2.289381 0.974398 -1.480370 17 1 0 0.834970 0.459547 -2.372013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819334 0.000000 3 H 2.417482 1.092613 0.000000 4 H 2.416980 1.092603 1.781860 0.000000 5 H 2.416984 1.092603 1.781863 1.782010 0.000000 6 C 1.819613 2.971076 3.916344 3.169431 3.167711 7 H 2.417632 3.169041 4.166115 2.978795 3.469014 8 H 2.417054 3.915854 4.759921 4.165486 4.164279 9 H 2.417619 3.169253 4.165488 3.471856 2.977186 10 C 1.819376 2.971542 3.169051 3.916320 3.170010 11 H 2.417031 3.916332 4.165630 4.759753 4.166131 12 H 2.417395 3.169784 2.978731 4.165766 3.472372 13 H 2.417032 3.169279 3.470124 4.165932 2.979218 14 C 1.819375 2.971537 3.170765 3.168274 3.916318 15 H 2.417404 3.169652 2.980424 3.469647 4.166456 16 H 2.417031 3.916329 4.166875 4.164867 4.759754 17 H 2.417021 3.169395 3.472821 2.977497 4.165230 6 7 8 9 10 6 C 0.000000 7 H 1.092652 0.000000 8 H 1.092565 1.781888 0.000000 9 H 1.092651 1.781975 1.781892 0.000000 10 C 2.970817 3.916064 3.168082 3.168717 0.000000 11 H 3.168225 4.164827 2.976768 3.469888 1.092626 12 H 3.916069 4.760222 4.164675 4.165416 1.092597 13 H 3.168240 4.164952 3.469397 2.977441 1.092599 14 C 2.970817 3.168957 3.167858 3.916056 2.970859 15 H 3.916075 4.165545 4.164571 4.760219 3.169286 16 H 3.168361 3.470426 2.976675 4.164823 3.167919 17 H 3.168093 2.977539 3.468863 4.164933 3.915805 11 12 13 14 15 11 H 0.000000 12 H 1.781859 0.000000 13 H 1.781966 1.781999 0.000000 14 C 3.168053 3.169139 3.915812 0.000000 15 H 3.470290 2.978985 4.165840 1.092597 0.000000 16 H 2.976346 3.469885 4.164272 1.092626 1.781857 17 H 4.164307 4.165782 4.759494 1.092598 1.781998 16 17 16 H 0.000000 17 H 1.781968 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): 3.3029696 3.3020170 3.3018651 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 262.4717218966 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= 3.44D-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= -0.000342 0.000276 0.000001 Rot= 1.000000 -0.000002 0.000000 0.000013 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.826964585 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0060 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 15 -0.000062697 0.000063264 0.000000027 2 6 0.002514231 -0.000004040 0.000000239 3 1 -0.000588117 0.000153182 -0.000003637 4 1 -0.000565983 -0.000104174 -0.000153122 5 1 -0.000566259 -0.000098028 0.000156438 6 6 -0.000839003 0.002345381 -0.000002391 7 1 0.000128807 -0.000576473 -0.000147824 8 1 0.000374670 -0.000469880 0.000000094 9 1 0.000128287 -0.000576340 0.000147799 10 6 -0.000837834 -0.001202644 -0.002047135 11 1 0.000348743 0.000261098 0.000406110 12 1 0.000105886 0.000418304 0.000437806 13 1 0.000121126 0.000154622 0.000569510 14 6 -0.000837934 -0.001198225 0.002049550 15 1 0.000105930 0.000418210 -0.000438106 16 1 0.000348801 0.000261376 -0.000405908 17 1 0.000121346 0.000154369 -0.000569449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514231 RMS 0.000761628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793868 RMS 0.000348345 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.23D-03 DEPred=-4.29D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4737D-01 Trust test= 9.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05275 Eigenvalues --- 0.05281 0.05288 0.06113 0.06113 0.06114 Eigenvalues --- 0.06114 0.06117 0.06117 0.06117 0.06117 Eigenvalues --- 0.14670 0.14673 0.15794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24531 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 RFO step: Lambda=-4.80754893D-05 EMin= 8.99685209D-03 Quartic linear search produced a step of 0.03012. Iteration 1 RMS(Cart)= 0.00163210 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43804 -0.00079 -0.00004 -0.00329 -0.00333 3.43471 R2 3.43857 -0.00075 -0.00002 -0.00312 -0.00315 3.43542 R3 3.43812 -0.00078 -0.00004 -0.00323 -0.00327 3.43485 R4 3.43812 -0.00078 -0.00004 -0.00323 -0.00327 3.43485 R5 2.06474 0.00035 0.00129 -0.00002 0.00126 2.06600 R6 2.06472 0.00036 0.00129 0.00000 0.00128 2.06600 R7 2.06472 0.00036 0.00129 0.00000 0.00128 2.06600 R8 2.06481 0.00036 0.00129 -0.00001 0.00128 2.06609 R9 2.06465 0.00037 0.00128 0.00002 0.00130 2.06595 R10 2.06481 0.00036 0.00129 -0.00001 0.00128 2.06609 R11 2.06476 0.00036 0.00129 -0.00002 0.00127 2.06604 R12 2.06471 0.00036 0.00129 -0.00001 0.00127 2.06598 R13 2.06471 0.00035 0.00129 -0.00002 0.00127 2.06598 R14 2.06471 0.00036 0.00129 -0.00001 0.00127 2.06598 R15 2.06476 0.00036 0.00129 -0.00002 0.00127 2.06604 R16 2.06471 0.00035 0.00129 -0.00002 0.00127 2.06598 A1 1.91053 0.00000 0.00000 -0.00004 -0.00005 1.91048 A2 1.91115 0.00001 0.00002 0.00024 0.00026 1.91141 A3 1.91115 0.00001 0.00002 0.00024 0.00026 1.91141 A4 1.91025 -0.00001 -0.00001 -0.00023 -0.00024 1.91001 A5 1.91025 -0.00001 -0.00001 -0.00023 -0.00024 1.91001 A6 1.91047 0.00000 0.00000 0.00001 0.00001 1.91048 A7 1.91470 0.00051 0.00012 0.00322 0.00334 1.91803 A8 1.91406 0.00048 0.00010 0.00303 0.00313 1.91719 A9 1.91406 0.00048 0.00010 0.00303 0.00313 1.91719 A10 1.90689 -0.00050 -0.00011 -0.00312 -0.00324 1.90365 A11 1.90690 -0.00050 -0.00011 -0.00312 -0.00324 1.90366 A12 1.90715 -0.00049 -0.00011 -0.00311 -0.00322 1.90393 A13 1.91453 0.00051 0.00012 0.00319 0.00330 1.91783 A14 1.91386 0.00048 0.00010 0.00302 0.00311 1.91698 A15 1.91451 0.00051 0.00012 0.00319 0.00330 1.91781 A16 1.90694 -0.00050 -0.00011 -0.00316 -0.00328 1.90366 A17 1.90697 -0.00051 -0.00011 -0.00315 -0.00327 1.90370 A18 1.90695 -0.00050 -0.00011 -0.00316 -0.00328 1.90367 A19 1.91405 0.00048 0.00010 0.00297 0.00306 1.91712 A20 1.91455 0.00052 0.00012 0.00331 0.00342 1.91797 A21 1.91408 0.00050 0.00010 0.00316 0.00326 1.91734 A22 1.90688 -0.00051 -0.00011 -0.00322 -0.00334 1.90355 A23 1.90705 -0.00050 -0.00011 -0.00315 -0.00326 1.90379 A24 1.90714 -0.00051 -0.00011 -0.00314 -0.00325 1.90389 A25 1.91456 0.00052 0.00012 0.00331 0.00342 1.91798 A26 1.91405 0.00048 0.00010 0.00297 0.00306 1.91712 A27 1.91407 0.00050 0.00010 0.00316 0.00326 1.91732 A28 1.90688 -0.00051 -0.00011 -0.00322 -0.00334 1.90354 A29 1.90714 -0.00051 -0.00011 -0.00314 -0.00325 1.90389 A30 1.90705 -0.00050 -0.00011 -0.00315 -0.00326 1.90379 D1 3.13981 0.00000 0.00000 0.00029 0.00029 3.14010 D2 -1.04896 0.00000 0.00001 0.00032 0.00033 -1.04863 D3 1.04538 0.00000 0.00000 0.00026 0.00026 1.04564 D4 1.04563 0.00001 0.00001 0.00044 0.00046 1.04609 D5 3.14005 0.00001 0.00001 0.00048 0.00049 3.14054 D6 -1.04880 0.00001 0.00001 0.00041 0.00042 -1.04838 D7 -1.04920 -0.00001 0.00000 0.00013 0.00013 -1.04907 D8 1.04522 0.00000 0.00000 0.00017 0.00016 1.04538 D9 3.13955 -0.00001 0.00000 0.00010 0.00010 3.13965 D10 1.04711 0.00000 0.00000 0.00005 0.00006 1.04717 D11 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D12 -1.04758 0.00000 0.00000 -0.00003 -0.00003 -1.04761 D13 -3.14135 0.00001 0.00001 0.00018 0.00020 -3.14115 D14 -1.04710 0.00001 0.00001 0.00014 0.00015 -1.04694 D15 1.04715 0.00001 0.00001 0.00010 0.00011 1.04726 D16 -1.04762 0.00000 -0.00001 -0.00008 -0.00008 -1.04770 D17 1.04663 -0.00001 -0.00001 -0.00012 -0.00013 1.04650 D18 3.14088 -0.00001 -0.00001 -0.00016 -0.00017 3.14071 D19 3.14146 0.00000 0.00000 0.00057 0.00057 -3.14115 D20 -1.04741 -0.00001 0.00000 0.00050 0.00050 -1.04692 D21 1.04723 0.00000 0.00001 0.00065 0.00066 1.04789 D22 1.04711 0.00000 0.00000 0.00062 0.00062 1.04773 D23 3.14143 0.00000 0.00000 0.00054 0.00054 -3.14122 D24 -1.04711 0.00001 0.00001 0.00069 0.00070 -1.04641 D25 -1.04648 0.00002 0.00003 0.00102 0.00105 -1.04543 D26 1.04784 0.00002 0.00002 0.00095 0.00098 1.04881 D27 -3.14070 0.00003 0.00003 0.00110 0.00113 -3.13957 D28 1.04713 0.00001 0.00000 -0.00051 -0.00051 1.04662 D29 3.14145 0.00000 0.00000 -0.00059 -0.00059 3.14086 D30 -1.04751 0.00000 -0.00001 -0.00067 -0.00067 -1.04818 D31 3.14148 0.00000 0.00000 -0.00056 -0.00056 3.14092 D32 -1.04739 0.00000 0.00000 -0.00063 -0.00063 -1.04802 D33 1.04683 -0.00001 -0.00001 -0.00071 -0.00072 1.04612 D34 -1.04812 -0.00002 -0.00002 -0.00097 -0.00099 -1.04911 D35 1.04620 -0.00002 -0.00003 -0.00104 -0.00106 1.04513 D36 3.14042 -0.00003 -0.00003 -0.00112 -0.00115 3.13927 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.004473 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-2.706495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.589318 0.115345 0.007727 2 6 0 -1.228253 0.114829 0.007727 3 1 0 -1.600590 1.142753 0.009286 4 1 0 -1.599280 -0.398150 -0.883596 5 1 0 -1.599288 -0.400860 0.897482 6 6 0 1.195524 -1.598553 0.007680 7 1 0 0.834844 -2.120532 -0.882720 8 1 0 2.288757 -1.605346 0.007451 9 1 0 0.835208 -2.120430 0.898286 10 6 0 1.196292 0.971522 1.491769 11 1 0 2.289573 0.975339 1.496945 12 1 0 0.835537 2.003528 1.499526 13 1 0 0.836467 0.460310 2.388667 14 6 0 1.196282 0.971602 -1.476273 15 1 0 0.835283 2.003523 -1.484138 16 1 0 2.289562 0.975683 -1.481307 17 1 0 0.836692 0.460253 -2.373186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817571 0.000000 3 H 2.418939 1.093282 0.000000 4 H 2.418284 1.093282 1.780905 0.000000 5 H 2.418290 1.093282 1.780908 1.781080 0.000000 6 C 1.817947 2.968227 3.915740 3.169586 3.168152 7 H 2.419158 3.169559 4.168458 2.981872 3.471510 8 H 2.418444 3.915145 4.762255 4.167508 4.166513 9 H 2.419142 3.169755 4.167949 3.473915 2.980552 10 C 1.817646 2.968960 3.170115 3.915812 3.170470 11 H 2.418311 3.915782 4.168276 4.761998 4.168515 12 H 2.418951 3.170470 2.982694 4.168412 3.474466 13 H 2.418462 3.170379 3.473676 4.168636 2.982977 14 C 1.817646 2.968954 3.171541 3.169015 3.915811 15 H 2.418962 3.170333 2.984078 3.472144 4.168970 16 H 2.418312 3.915778 4.169301 4.167466 4.762002 17 H 2.418450 3.170498 3.475963 2.981559 4.168066 6 7 8 9 10 6 C 0.000000 7 H 1.093327 0.000000 8 H 1.093254 1.780922 0.000000 9 H 1.093326 1.781005 1.780927 0.000000 10 C 2.967795 3.915308 3.168110 3.169033 0.000000 11 H 3.168560 4.166948 2.979685 3.472370 1.093300 12 H 3.915378 4.762664 4.166786 4.167556 1.093271 13 H 3.168113 4.166860 3.470774 2.980178 1.093269 14 C 2.967797 3.169265 3.167902 3.915299 2.968042 15 H 3.915387 4.167678 4.166697 4.762661 3.170391 16 H 3.168705 3.472904 2.979616 4.166956 3.167718 17 H 3.167959 2.980259 3.470249 4.166828 3.915173 11 12 13 14 15 11 H 0.000000 12 H 1.780843 0.000000 13 H 1.780994 1.781037 0.000000 14 C 3.167858 3.170235 3.915182 0.000000 15 H 3.472604 2.983664 4.168948 1.093272 0.000000 16 H 2.978252 3.472178 4.165788 1.093299 1.780841 17 H 4.165824 4.168884 4.761853 1.093269 1.781036 16 17 16 H 0.000000 17 H 1.780997 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): 3.3064254 3.3051454 3.3046790 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 262.5570297459 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= 3.41D-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= -0.000196 0.000166 -0.000001 Rot= 1.000000 -0.000004 0.000000 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.826999394 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0060 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 15 -0.000019735 0.000020136 0.000000038 2 6 0.000725431 -0.000000319 0.000000034 3 1 -0.000112902 -0.000081628 -0.000003357 4 1 -0.000100350 0.000016338 0.000057808 5 1 -0.000100419 0.000022158 -0.000054675 6 6 -0.000241087 0.000679888 -0.000001951 7 1 0.000081305 -0.000088109 0.000058392 8 1 -0.000014607 -0.000109560 0.000000305 9 1 0.000081010 -0.000088435 -0.000058505 10 6 -0.000247450 -0.000349306 -0.000594260 11 1 -0.000029291 0.000074907 0.000095333 12 1 0.000055277 -0.000003453 0.000115743 13 1 0.000072068 0.000091028 0.000048697 14 6 -0.000247622 -0.000345872 0.000596163 15 1 0.000055266 -0.000003607 -0.000115612 16 1 -0.000029178 0.000074833 -0.000095284 17 1 0.000072284 0.000091002 -0.000048870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725431 RMS 0.000212841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411757 RMS 0.000113548 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-05 DEPred=-2.71D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 7.5239D-01 5.4362D-02 Trust test= 1.29D+00 RLast= 1.81D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00897 0.00900 0.00900 0.00900 0.05267 Eigenvalues --- 0.05282 0.05288 0.06079 0.06079 0.06080 Eigenvalues --- 0.06080 0.06084 0.06084 0.06085 0.06085 Eigenvalues --- 0.11923 0.14670 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.22740 Eigenvalues --- 0.24602 0.24602 0.24603 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.79150556D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37138 -0.37138 Iteration 1 RMS(Cart)= 0.00075982 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43471 -0.00041 -0.00124 -0.00117 -0.00241 3.43230 R2 3.43542 -0.00040 -0.00117 -0.00118 -0.00235 3.43307 R3 3.43485 -0.00041 -0.00121 -0.00119 -0.00240 3.43245 R4 3.43485 -0.00041 -0.00121 -0.00119 -0.00240 3.43245 R5 2.06600 -0.00003 0.00047 -0.00039 0.00008 2.06608 R6 2.06600 -0.00003 0.00048 -0.00038 0.00009 2.06610 R7 2.06600 -0.00003 0.00048 -0.00038 0.00009 2.06610 R8 2.06609 -0.00003 0.00047 -0.00039 0.00009 2.06617 R9 2.06595 -0.00002 0.00048 -0.00038 0.00010 2.06605 R10 2.06609 -0.00003 0.00047 -0.00039 0.00009 2.06617 R11 2.06604 -0.00002 0.00047 -0.00037 0.00010 2.06614 R12 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06608 R13 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06607 R14 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06608 R15 2.06604 -0.00002 0.00047 -0.00037 0.00010 2.06614 R16 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06607 A1 1.91048 0.00000 -0.00002 0.00001 0.00000 1.91047 A2 1.91141 0.00001 0.00010 0.00006 0.00016 1.91157 A3 1.91141 0.00001 0.00010 0.00006 0.00016 1.91156 A4 1.91001 -0.00001 -0.00009 -0.00006 -0.00015 1.90986 A5 1.91001 -0.00001 -0.00009 -0.00007 -0.00015 1.90986 A6 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A7 1.91803 0.00013 0.00124 0.00002 0.00126 1.91929 A8 1.91719 0.00012 0.00116 -0.00002 0.00114 1.91833 A9 1.91719 0.00012 0.00116 -0.00002 0.00114 1.91834 A10 1.90365 -0.00013 -0.00120 0.00001 -0.00120 1.90246 A11 1.90366 -0.00013 -0.00120 0.00001 -0.00120 1.90246 A12 1.90393 -0.00012 -0.00119 -0.00001 -0.00121 1.90272 A13 1.91783 0.00013 0.00123 0.00001 0.00123 1.91907 A14 1.91698 0.00012 0.00116 -0.00003 0.00113 1.91810 A15 1.91781 0.00013 0.00123 0.00001 0.00124 1.91905 A16 1.90366 -0.00013 -0.00122 0.00000 -0.00122 1.90244 A17 1.90370 -0.00013 -0.00121 0.00001 -0.00121 1.90249 A18 1.90367 -0.00013 -0.00122 0.00000 -0.00122 1.90244 A19 1.91712 0.00011 0.00114 -0.00008 0.00106 1.91817 A20 1.91797 0.00014 0.00127 0.00007 0.00134 1.91931 A21 1.91734 0.00013 0.00121 0.00001 0.00121 1.91855 A22 1.90355 -0.00013 -0.00124 0.00000 -0.00125 1.90230 A23 1.90379 -0.00012 -0.00121 0.00000 -0.00121 1.90257 A24 1.90389 -0.00013 -0.00121 0.00000 -0.00121 1.90268 A25 1.91798 0.00014 0.00127 0.00007 0.00134 1.91932 A26 1.91712 0.00011 0.00114 -0.00008 0.00106 1.91817 A27 1.91732 0.00013 0.00121 0.00001 0.00122 1.91854 A28 1.90354 -0.00013 -0.00124 0.00000 -0.00125 1.90230 A29 1.90389 -0.00013 -0.00121 0.00000 -0.00121 1.90268 A30 1.90379 -0.00012 -0.00121 0.00000 -0.00121 1.90258 D1 3.14010 0.00000 0.00011 0.00022 0.00033 3.14043 D2 -1.04863 0.00000 0.00012 0.00024 0.00036 -1.04827 D3 1.04564 0.00000 0.00010 0.00021 0.00030 1.04594 D4 1.04609 0.00001 0.00017 0.00025 0.00042 1.04651 D5 3.14054 0.00001 0.00018 0.00027 0.00045 3.14100 D6 -1.04838 0.00000 0.00016 0.00024 0.00040 -1.04798 D7 -1.04907 0.00000 0.00005 0.00019 0.00024 -1.04883 D8 1.04538 0.00000 0.00006 0.00021 0.00027 1.04565 D9 3.13965 0.00000 0.00004 0.00017 0.00021 3.13986 D10 1.04717 0.00000 0.00002 0.00003 0.00005 1.04721 D11 3.14137 0.00000 0.00000 0.00001 0.00002 3.14139 D12 -1.04761 0.00000 -0.00001 0.00000 -0.00001 -1.04762 D13 -3.14115 0.00000 0.00007 0.00007 0.00015 -3.14100 D14 -1.04694 0.00000 0.00006 0.00006 0.00012 -1.04682 D15 1.04726 0.00000 0.00004 0.00005 0.00009 1.04735 D16 -1.04770 0.00000 -0.00003 -0.00002 -0.00005 -1.04775 D17 1.04650 0.00000 -0.00005 -0.00003 -0.00008 1.04642 D18 3.14071 0.00000 -0.00006 -0.00004 -0.00011 3.14060 D19 -3.14115 0.00000 0.00021 0.00049 0.00070 -3.14046 D20 -1.04692 0.00000 0.00018 0.00048 0.00066 -1.04625 D21 1.04789 0.00000 0.00024 0.00053 0.00077 1.04866 D22 1.04773 0.00000 0.00023 0.00047 0.00070 1.04843 D23 -3.14122 0.00000 0.00020 0.00046 0.00066 -3.14055 D24 -1.04641 0.00000 0.00026 0.00051 0.00078 -1.04564 D25 -1.04543 0.00001 0.00039 0.00060 0.00099 -1.04444 D26 1.04881 0.00001 0.00036 0.00059 0.00095 1.04976 D27 -3.13957 0.00001 0.00042 0.00064 0.00106 -3.13851 D28 1.04662 0.00000 -0.00019 -0.00047 -0.00066 1.04595 D29 3.14086 0.00000 -0.00022 -0.00048 -0.00070 3.14016 D30 -1.04818 0.00000 -0.00025 -0.00053 -0.00078 -1.04896 D31 3.14092 0.00000 -0.00021 -0.00046 -0.00067 3.14025 D32 -1.04802 0.00000 -0.00023 -0.00047 -0.00070 -1.04873 D33 1.04612 0.00000 -0.00027 -0.00051 -0.00078 1.04534 D34 -1.04911 -0.00001 -0.00037 -0.00059 -0.00095 -1.05006 D35 1.04513 -0.00001 -0.00040 -0.00059 -0.00099 1.04414 D36 3.13927 -0.00001 -0.00043 -0.00064 -0.00106 3.13821 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002447 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-3.814530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.589140 0.115466 0.007727 2 6 0 -1.227156 0.114938 0.007728 3 1 0 -1.600809 1.142430 0.008966 4 1 0 -1.599373 -0.398159 -0.883091 5 1 0 -1.599380 -0.400312 0.897301 6 6 0 1.194934 -1.597259 0.007648 7 1 0 0.834921 -2.120348 -0.882425 8 1 0 2.288213 -1.605281 0.007438 9 1 0 0.835256 -2.120293 0.897888 10 6 0 1.195958 0.970834 1.490742 11 1 0 2.289284 0.975769 1.496409 12 1 0 0.835404 2.002948 1.500274 13 1 0 0.837482 0.459957 2.388429 14 6 0 1.195943 0.970969 -1.475216 15 1 0 0.835140 2.002996 -1.484817 16 1 0 2.289268 0.976172 -1.480742 17 1 0 0.837704 0.459986 -2.372936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816295 0.000000 3 H 2.418787 1.093324 0.000000 4 H 2.418048 1.093331 1.780219 0.000000 5 H 2.418054 1.093331 1.780223 1.780393 0.000000 6 C 1.816704 2.966165 3.914342 3.168503 3.167390 7 H 2.419017 3.168759 4.168102 2.981899 3.471566 8 H 2.418227 3.913690 4.761765 4.166954 4.166196 9 H 2.419003 3.168940 4.167727 3.473478 2.980904 10 C 1.816374 2.967047 3.169702 3.914473 3.169562 11 H 2.418013 3.914403 4.168103 4.761444 4.168241 12 H 2.418870 3.169610 2.983223 4.168199 3.473817 13 H 2.418282 3.170095 3.474604 4.168629 2.983592 14 C 1.816375 2.967039 3.170807 3.168425 3.914471 15 H 2.418879 3.169467 2.984261 3.471956 4.168605 16 H 2.418014 3.914397 4.168881 4.167434 4.761448 17 H 2.418271 3.170215 3.476425 2.982515 4.168206 6 7 8 9 10 6 C 0.000000 7 H 1.093372 0.000000 8 H 1.093308 1.780227 0.000000 9 H 1.093371 1.780314 1.780231 0.000000 10 C 2.965581 3.913780 3.166952 3.168067 0.000000 11 H 3.167725 4.166529 2.979741 3.472466 1.093352 12 H 3.913909 4.762229 4.166357 4.167011 1.093320 13 H 3.166706 4.166109 3.469719 2.979833 1.093317 14 C 2.965583 3.168277 3.166762 3.913773 2.965958 15 H 3.913916 4.167114 4.166283 4.762226 3.170095 16 H 3.167873 3.472974 2.979695 4.166549 3.166240 17 H 3.166552 2.979891 3.469219 4.166070 3.913735 11 12 13 14 15 11 H 0.000000 12 H 1.780134 0.000000 13 H 1.780306 1.780350 0.000000 14 C 3.166382 3.169938 3.913742 0.000000 15 H 3.472383 2.985092 4.169294 1.093321 0.000000 16 H 2.977151 3.471952 4.164690 1.093352 1.780133 17 H 4.164727 4.169232 4.761365 1.093316 1.780349 16 17 16 H 0.000000 17 H 1.780308 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): 3.3099951 3.3084709 3.3078127 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 262.6701453223 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= -0.000130 0.000115 -0.000001 Rot= 1.000000 -0.000004 0.000000 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.827003331 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0060 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 15 -0.000004033 0.000002217 0.000000023 2 6 -0.000011124 -0.000002777 -0.000000025 3 1 0.000002873 -0.000042090 -0.000002536 4 1 0.000011221 -0.000000179 0.000026913 5 1 0.000011208 0.000004257 -0.000024463 6 6 0.000006999 -0.000008651 -0.000001416 7 1 0.000024204 0.000013814 0.000025803 8 1 -0.000020884 0.000007556 0.000000322 9 1 0.000024003 0.000013413 -0.000025997 10 6 -0.000000295 0.000005673 0.000008796 11 1 -0.000034336 0.000013972 -0.000002862 12 1 -0.000002131 -0.000028601 0.000006920 13 1 0.000014415 0.000014026 -0.000023550 14 6 -0.000000372 0.000008105 -0.000007442 15 1 -0.000002067 -0.000028677 -0.000006681 16 1 -0.000034241 0.000013785 0.000002807 17 1 0.000014559 0.000014157 0.000023387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042090 RMS 0.000016371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031295 RMS 0.000012350 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.94D-06 DEPred=-3.81D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-03 DXNew= 7.5239D-01 2.5347D-02 Trust test= 1.03D+00 RLast= 8.45D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00884 0.00900 0.00900 0.00900 0.05260 Eigenvalues --- 0.05282 0.05288 0.06064 0.06067 0.06067 Eigenvalues --- 0.06068 0.06072 0.06073 0.06073 0.06073 Eigenvalues --- 0.11896 0.14670 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.22808 Eigenvalues --- 0.24602 0.24602 0.24603 0.37196 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.38023399D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11685 -0.15886 0.04201 Iteration 1 RMS(Cart)= 0.00025304 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43230 -0.00001 -0.00014 0.00006 -0.00009 3.43222 R2 3.43307 -0.00001 -0.00014 0.00006 -0.00008 3.43299 R3 3.43245 -0.00001 -0.00014 0.00006 -0.00008 3.43237 R4 3.43245 -0.00001 -0.00014 0.00006 -0.00008 3.43237 R5 2.06608 -0.00003 -0.00004 -0.00004 -0.00008 2.06600 R6 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R7 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R8 2.06617 -0.00003 -0.00004 -0.00004 -0.00008 2.06609 R9 2.06605 -0.00003 -0.00004 -0.00004 -0.00008 2.06597 R10 2.06617 -0.00003 -0.00004 -0.00004 -0.00008 2.06609 R11 2.06614 -0.00003 -0.00004 -0.00004 -0.00008 2.06606 R12 2.06608 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 R13 2.06607 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 R14 2.06608 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 R15 2.06614 -0.00003 -0.00004 -0.00004 -0.00008 2.06606 R16 2.06607 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 A1 1.91047 0.00000 0.00000 0.00000 0.00000 1.91048 A2 1.91157 0.00000 0.00001 0.00002 0.00003 1.91160 A3 1.91156 0.00000 0.00001 0.00002 0.00003 1.91160 A4 1.90986 0.00000 -0.00001 -0.00002 -0.00003 1.90983 A5 1.90986 0.00000 -0.00001 -0.00002 -0.00003 1.90983 A6 1.91047 0.00000 0.00000 0.00000 -0.00001 1.91047 A7 1.91929 0.00000 0.00001 0.00003 0.00004 1.91933 A8 1.91833 0.00000 0.00000 0.00002 0.00003 1.91835 A9 1.91834 0.00000 0.00000 0.00002 0.00002 1.91836 A10 1.90246 0.00000 0.00000 -0.00002 -0.00003 1.90243 A11 1.90246 0.00000 0.00000 -0.00002 -0.00003 1.90243 A12 1.90272 0.00000 -0.00001 -0.00003 -0.00004 1.90268 A13 1.91907 0.00000 0.00001 0.00003 0.00004 1.91911 A14 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A15 1.91905 0.00000 0.00001 0.00004 0.00004 1.91909 A16 1.90244 0.00000 -0.00001 -0.00003 -0.00004 1.90240 A17 1.90249 0.00000 0.00000 -0.00003 -0.00003 1.90246 A18 1.90244 0.00000 -0.00001 -0.00003 -0.00004 1.90241 A19 1.91817 0.00000 -0.00001 0.00000 -0.00001 1.91817 A20 1.91931 0.00001 0.00001 0.00006 0.00007 1.91938 A21 1.91855 0.00000 0.00000 0.00003 0.00004 1.91859 A22 1.90230 0.00000 -0.00001 -0.00003 -0.00003 1.90226 A23 1.90257 0.00000 0.00000 -0.00003 -0.00003 1.90254 A24 1.90268 0.00000 0.00000 -0.00003 -0.00003 1.90265 A25 1.91932 0.00001 0.00001 0.00005 0.00007 1.91939 A26 1.91817 0.00000 -0.00001 0.00000 -0.00001 1.91817 A27 1.91854 0.00000 0.00001 0.00003 0.00004 1.91858 A28 1.90230 0.00000 -0.00001 -0.00003 -0.00003 1.90226 A29 1.90268 0.00000 0.00000 -0.00003 -0.00003 1.90265 A30 1.90258 0.00000 0.00000 -0.00003 -0.00004 1.90254 D1 3.14043 0.00000 0.00003 0.00018 0.00020 3.14064 D2 -1.04827 0.00000 0.00003 0.00018 0.00021 -1.04806 D3 1.04594 0.00000 0.00002 0.00017 0.00020 1.04614 D4 1.04651 0.00000 0.00003 0.00019 0.00022 1.04673 D5 3.14100 0.00000 0.00003 0.00019 0.00023 3.14122 D6 -1.04798 0.00000 0.00003 0.00018 0.00021 -1.04777 D7 -1.04883 0.00000 0.00002 0.00017 0.00019 -1.04864 D8 1.04565 0.00000 0.00002 0.00017 0.00020 1.04585 D9 3.13986 0.00000 0.00002 0.00016 0.00018 3.14004 D10 1.04721 0.00000 0.00000 0.00002 0.00002 1.04724 D11 3.14139 0.00000 0.00000 0.00001 0.00002 3.14141 D12 -1.04762 0.00000 0.00000 0.00001 0.00001 -1.04761 D13 -3.14100 0.00000 0.00001 0.00004 0.00005 -3.14095 D14 -1.04682 0.00000 0.00001 0.00003 0.00004 -1.04679 D15 1.04735 0.00000 0.00001 0.00003 0.00003 1.04738 D16 -1.04775 0.00000 0.00000 0.00000 0.00000 -1.04775 D17 1.04642 0.00000 0.00000 0.00000 -0.00001 1.04642 D18 3.14060 0.00000 -0.00001 -0.00001 -0.00001 3.14059 D19 -3.14046 0.00000 0.00006 0.00039 0.00044 -3.14001 D20 -1.04625 0.00000 0.00006 0.00039 0.00044 -1.04581 D21 1.04866 0.00000 0.00006 0.00041 0.00047 1.04913 D22 1.04843 0.00000 0.00006 0.00038 0.00044 1.04887 D23 -3.14055 0.00000 0.00005 0.00038 0.00044 -3.14012 D24 -1.04564 0.00000 0.00006 0.00040 0.00046 -1.04517 D25 -1.04444 0.00000 0.00007 0.00043 0.00050 -1.04395 D26 1.04976 0.00000 0.00007 0.00042 0.00049 1.05025 D27 -3.13851 0.00001 0.00008 0.00045 0.00052 -3.13799 D28 1.04595 0.00000 -0.00006 -0.00038 -0.00043 1.04552 D29 3.14016 0.00000 -0.00006 -0.00038 -0.00044 3.13973 D30 -1.04896 0.00000 -0.00006 -0.00040 -0.00046 -1.04942 D31 3.14025 0.00000 -0.00005 -0.00037 -0.00043 3.13982 D32 -1.04873 0.00000 -0.00006 -0.00037 -0.00043 -1.04916 D33 1.04534 0.00000 -0.00006 -0.00039 -0.00045 1.04488 D34 -1.05006 0.00000 -0.00007 -0.00042 -0.00048 -1.05055 D35 1.04414 0.00000 -0.00007 -0.00042 -0.00049 1.04366 D36 3.13821 -0.00001 -0.00008 -0.00044 -0.00051 3.13770 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-3.411912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8163 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8167 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0934 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4621 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.525 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5246 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4267 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4268 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.462 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9674 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9122 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9127 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0027 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0029 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0178 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9545 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.8992 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9535 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0015 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0047 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.002 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9032 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9684 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.925 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.9937 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0095 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0157 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9691 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9033 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9242 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9936 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0157 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0097 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9336 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0614 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.928 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9608 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.9658 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0448 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0937 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9113 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9007 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.001 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9883 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0244 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -179.966 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -59.9786 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0087 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0316 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9557 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.943 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.9349 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.9459 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.084 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0706 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.9405 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -59.9106 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.8421 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.1468 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.8233 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9288 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.918 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.1009 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 179.9231 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0876 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 59.8934 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.1642 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.8251 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 179.8061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.589140 0.115466 0.007727 2 6 0 -1.227156 0.114938 0.007728 3 1 0 -1.600809 1.142430 0.008966 4 1 0 -1.599373 -0.398159 -0.883091 5 1 0 -1.599380 -0.400312 0.897301 6 6 0 1.194934 -1.597259 0.007648 7 1 0 0.834921 -2.120348 -0.882425 8 1 0 2.288213 -1.605281 0.007438 9 1 0 0.835256 -2.120293 0.897888 10 6 0 1.195958 0.970834 1.490742 11 1 0 2.289284 0.975769 1.496409 12 1 0 0.835404 2.002948 1.500274 13 1 0 0.837482 0.459957 2.388429 14 6 0 1.195943 0.970969 -1.475216 15 1 0 0.835140 2.002996 -1.484817 16 1 0 2.289268 0.976172 -1.480742 17 1 0 0.837704 0.459986 -2.372936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816295 0.000000 3 H 2.418787 1.093324 0.000000 4 H 2.418048 1.093331 1.780219 0.000000 5 H 2.418054 1.093331 1.780223 1.780393 0.000000 6 C 1.816704 2.966165 3.914342 3.168503 3.167390 7 H 2.419017 3.168759 4.168102 2.981899 3.471566 8 H 2.418227 3.913690 4.761765 4.166954 4.166196 9 H 2.419003 3.168940 4.167727 3.473478 2.980904 10 C 1.816374 2.967047 3.169702 3.914473 3.169562 11 H 2.418013 3.914403 4.168103 4.761444 4.168241 12 H 2.418870 3.169610 2.983223 4.168199 3.473817 13 H 2.418282 3.170095 3.474604 4.168629 2.983592 14 C 1.816375 2.967039 3.170807 3.168425 3.914471 15 H 2.418879 3.169467 2.984261 3.471956 4.168605 16 H 2.418014 3.914397 4.168881 4.167434 4.761448 17 H 2.418271 3.170215 3.476425 2.982515 4.168206 6 7 8 9 10 6 C 0.000000 7 H 1.093372 0.000000 8 H 1.093308 1.780227 0.000000 9 H 1.093371 1.780314 1.780231 0.000000 10 C 2.965581 3.913780 3.166952 3.168067 0.000000 11 H 3.167725 4.166529 2.979741 3.472466 1.093352 12 H 3.913909 4.762229 4.166357 4.167011 1.093320 13 H 3.166706 4.166109 3.469719 2.979833 1.093317 14 C 2.965583 3.168277 3.166762 3.913773 2.965958 15 H 3.913916 4.167114 4.166283 4.762226 3.170095 16 H 3.167873 3.472974 2.979695 4.166549 3.166240 17 H 3.166552 2.979891 3.469219 4.166070 3.913735 11 12 13 14 15 11 H 0.000000 12 H 1.780134 0.000000 13 H 1.780306 1.780350 0.000000 14 C 3.166382 3.169938 3.913742 0.000000 15 H 3.472383 2.985092 4.169294 1.093321 0.000000 16 H 2.977151 3.471952 4.164690 1.093352 1.780133 17 H 4.164727 4.169232 4.761365 1.093316 1.780349 16 17 16 H 0.000000 17 H 1.780308 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): 3.3099951 3.3084709 3.3078127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34287 -10.37615 -10.37612 -10.37612 -10.37610 Alpha occ. eigenvalues -- -6.80828 -4.96982 -4.96982 -4.96982 -0.99272 Alpha occ. eigenvalues -- -0.89090 -0.89084 -0.89076 -0.73301 -0.63376 Alpha occ. eigenvalues -- -0.63374 -0.63369 -0.60225 -0.60223 -0.57878 Alpha occ. eigenvalues -- -0.57873 -0.57872 -0.53934 -0.53928 -0.53923 Alpha virt. eigenvalues -- -0.11018 -0.11007 -0.10991 -0.10152 -0.05102 Alpha virt. eigenvalues -- -0.04131 -0.04130 -0.03829 -0.03822 -0.03816 Alpha virt. eigenvalues -- 0.00635 0.00638 0.00640 0.02553 0.02555 Alpha virt. eigenvalues -- 0.02558 0.19712 0.19722 0.19727 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29672 0.43567 0.43581 0.43595 Alpha virt. eigenvalues -- 0.46735 0.46745 0.46746 0.47406 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57663 0.57689 0.57719 0.68534 Alpha virt. eigenvalues -- 0.68547 0.68556 0.69732 0.69734 0.69739 Alpha virt. eigenvalues -- 0.71105 0.71608 0.71622 0.71623 0.74105 Alpha virt. eigenvalues -- 0.74107 0.81603 0.81611 0.81613 1.09529 Alpha virt. eigenvalues -- 1.09566 1.09602 1.22821 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23847 1.30720 1.30721 1.50505 1.50575 Alpha virt. eigenvalues -- 1.50643 1.75105 1.85230 1.85234 1.85235 Alpha virt. eigenvalues -- 1.85331 1.87433 1.87434 1.88004 1.88005 Alpha virt. eigenvalues -- 1.88014 1.93266 1.93270 1.93272 1.96522 Alpha virt. eigenvalues -- 1.96533 1.96535 2.14666 2.14672 2.14684 Alpha virt. eigenvalues -- 2.19087 2.19098 2.19104 2.19394 2.19398 Alpha virt. eigenvalues -- 2.41971 2.47508 2.47513 2.47521 2.61126 Alpha virt. eigenvalues -- 2.61129 2.65353 2.65353 2.65368 2.67366 Alpha virt. eigenvalues -- 2.67385 2.67389 2.95813 3.00638 3.00639 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22455 3.22456 3.24326 Alpha virt. eigenvalues -- 3.24329 3.25152 3.25155 3.25157 3.34968 Alpha virt. eigenvalues -- 4.26248 4.27335 4.27341 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150127 0.345240 -0.021415 -0.021428 -0.021429 0.345367 2 C 0.345240 5.135734 0.377510 0.377507 0.377507 -0.032263 3 H -0.021415 0.377510 0.483989 -0.016367 -0.016366 0.001667 4 H -0.021428 0.377507 -0.016367 0.484043 -0.016355 -0.001795 5 H -0.021429 0.377507 -0.016366 -0.016355 0.484042 -0.001801 6 C 0.345367 -0.032263 0.001667 -0.001795 -0.001801 5.135915 7 H -0.021426 -0.001789 0.000006 0.000783 -0.000138 0.377502 8 H -0.021420 0.001669 -0.000029 0.000006 0.000006 0.377487 9 H -0.021424 -0.001790 0.000006 -0.000137 0.000786 0.377500 10 C 0.345302 -0.032211 -0.001791 0.001666 -0.001791 -0.032282 11 H -0.021392 0.001666 0.000006 -0.000029 0.000006 -0.001800 12 H -0.021441 -0.001791 0.000783 0.000006 -0.000137 0.001668 13 H -0.021445 -0.001786 -0.000137 0.000005 0.000780 -0.001801 14 C 0.345302 -0.032211 -0.001784 -0.001797 0.001666 -0.032282 15 H -0.021442 -0.001790 0.000781 -0.000138 0.000006 0.001668 16 H -0.021392 0.001666 0.000005 0.000006 -0.000029 -0.001800 17 H -0.021444 -0.001787 -0.000136 0.000782 0.000005 -0.001801 7 8 9 10 11 12 1 P -0.021426 -0.021420 -0.021424 0.345302 -0.021392 -0.021441 2 C -0.001789 0.001669 -0.001790 -0.032211 0.001666 -0.001791 3 H 0.000006 -0.000029 0.000006 -0.001791 0.000006 0.000783 4 H 0.000783 0.000006 -0.000137 0.001666 -0.000029 0.000006 5 H -0.000138 0.000006 0.000786 -0.001791 0.000006 -0.000137 6 C 0.377502 0.377487 0.377500 -0.032282 -0.001800 0.001668 7 H 0.484081 -0.016372 -0.016363 0.001668 0.000006 -0.000029 8 H -0.016372 0.484159 -0.016372 -0.001800 0.000786 0.000006 9 H -0.016363 -0.016372 0.484083 -0.001793 -0.000137 0.000006 10 C 0.001668 -0.001800 -0.001793 5.135808 0.377473 0.377532 11 H 0.000006 0.000786 -0.000137 0.377473 0.484105 -0.016375 12 H -0.000029 0.000006 0.000006 0.377532 -0.016375 0.483999 13 H 0.000006 -0.000138 0.000789 0.377511 -0.016365 -0.016349 14 C -0.001792 -0.001800 0.001668 -0.032281 -0.001812 -0.001778 15 H 0.000006 0.000006 -0.000029 -0.001777 -0.000137 0.000780 16 H -0.000137 0.000786 0.000006 -0.001812 0.000791 -0.000138 17 H 0.000789 -0.000138 0.000006 0.001669 0.000006 0.000005 13 14 15 16 17 1 P -0.021445 0.345302 -0.021442 -0.021392 -0.021444 2 C -0.001786 -0.032211 -0.001790 0.001666 -0.001787 3 H -0.000137 -0.001784 0.000781 0.000005 -0.000136 4 H 0.000005 -0.001797 -0.000138 0.000006 0.000782 5 H 0.000780 0.001666 0.000006 -0.000029 0.000005 6 C -0.001801 -0.032282 0.001668 -0.001800 -0.001801 7 H 0.000006 -0.001792 0.000006 -0.000137 0.000789 8 H -0.000138 -0.001800 0.000006 0.000786 -0.000138 9 H 0.000789 0.001668 -0.000029 0.000006 0.000006 10 C 0.377511 -0.032281 -0.001777 -0.001812 0.001669 11 H -0.016365 -0.001812 -0.000137 0.000791 0.000006 12 H -0.016349 -0.001778 0.000780 -0.000138 0.000005 13 H 0.484068 0.001669 0.000005 0.000006 -0.000029 14 C 0.001669 5.135809 0.377533 0.377473 0.377509 15 H 0.000005 0.377533 0.483997 -0.016375 -0.016349 16 H 0.000006 0.377473 -0.016375 0.484105 -0.016365 17 H -0.000029 0.377509 -0.016349 -0.016365 0.484070 Mulliken charges: 1 1 P 0.725762 2 C -0.511080 3 H 0.193274 4 H 0.193243 5 H 0.193243 6 C -0.511148 7 H 0.193200 8 H 0.193159 9 H 0.193198 10 C -0.511092 11 H 0.193203 12 H 0.193253 13 H 0.193211 14 C -0.511093 15 H 0.193255 16 H 0.193203 17 H 0.193209 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725762 2 C 0.068680 6 C 0.068409 10 C 0.068575 14 C 0.068575 Electronic spatial extent (au): = 667.6323 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8313 Y= 0.5538 Z= 0.0371 Tot= 2.8852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5892 YY= -31.2026 ZZ= -31.2645 XY= 0.3297 XZ= 0.0219 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0962 YY= -0.5172 ZZ= -0.5790 XY= 0.3297 XZ= 0.0219 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.6337 YYY= -12.3949 ZZZ= -0.7267 XYY= -17.2586 XXY= -3.3836 XXZ= -0.2287 XZZ= -17.2888 YZZ= -1.9768 YYZ= -0.2389 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3051 YYYY= -238.1691 ZZZZ= -235.0239 XXXY= -6.5142 XXXZ= -0.4385 YYYX= -12.5187 YYYZ= -0.0947 ZZZX= -0.3951 ZZZY= -0.0463 XXYY= -92.2103 XXZZ= -91.8485 YYZZ= -78.3397 XXYZ= -0.0259 YYXZ= -0.1389 ZZXY= 4.5281 N-N= 2.626701453223D+02 E-N=-1.693556755237D+03 KE= 4.978531821834D+02 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27 -Jan-2014\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity nosymm\\[P( CH3)4]+ optimizaton frequency\\1,1\P,0.5891395938,0.1154660976,0.00772 73025\C,-1.2271556565,0.1149378655,0.0077283523\H,-1.6008087682,1.1424 299207,0.0089661476\H,-1.5993730653,-0.3981588258,-0.8830908372\H,-1.5 99380161,-0.4003116245,0.8973011226\C,1.1949344802,-1.5972586611,0.007 6480474\H,0.8349205587,-2.1203477042,-0.8824251477\H,2.2882128219,-1.6 052809885,0.0074376524\H,0.8352558812,-2.1202926644,0.8978883939\C,1.1 959575111,0.9708340081,1.490742448\H,2.2892836363,0.9757692679,1.49640 93589\H,0.8354036668,2.0029481829,1.5002742113\H,0.8374818321,0.459957 1695,2.3884289863\C,1.1959430399,0.9709693777,-1.4752158122\H,0.835140 1951,2.0029963426,-1.4848172786\H,2.2892684001,0.976172086,-1.48074197 34\H,0.837703904,0.4599862801,-2.372935774\\Version=ES64L-G09RevD.01\H F=-500.8270033\RMSD=6.612e-09\RMSF=1.637e-05\Dipole=-0.0005688,0.00055 71,0.\Quadrupole=0.8150108,-0.3845129,-0.4304979,0.2451053,0.0162767,0 .0031773\PG=C01 [X(C4H12P1)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 3 minutes 31.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:25:45 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=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=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------------------------------- [P(CH3)4]+ optimizaton frequency -------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.5891395938,0.1154660976,0.0077273025 C,0,-1.2271556565,0.1149378655,0.0077283523 H,0,-1.6008087682,1.1424299207,0.0089661476 H,0,-1.5993730653,-0.3981588258,-0.8830908372 H,0,-1.599380161,-0.4003116245,0.8973011226 C,0,1.1949344802,-1.5972586611,0.0076480474 H,0,0.8349205587,-2.1203477042,-0.8824251477 H,0,2.2882128219,-1.6052809885,0.0074376524 H,0,0.8352558812,-2.1202926644,0.8978883939 C,0,1.1959575111,0.9708340081,1.490742448 H,0,2.2892836363,0.9757692679,1.4964093589 H,0,0.8354036668,2.0029481829,1.5002742113 H,0,0.8374818321,0.4599571695,2.3884289863 C,0,1.1959430399,0.9709693777,-1.4752158122 H,0,0.8351401951,2.0029963426,-1.4848172786 H,0,2.2892684001,0.976172086,-1.4807419734 H,0,0.837703904,0.4599862801,-2.372935774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8163 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8167 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.8164 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4621 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.525 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5246 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4267 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4268 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.462 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9674 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.9122 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.9127 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.0027 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.0029 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.0178 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.9545 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.8992 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.9535 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.0015 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0047 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.002 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.9032 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.9684 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.925 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.9937 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.0095 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.0157 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.9691 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 109.9033 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 109.9242 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9936 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.0157 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 109.0097 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9336 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0614 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.928 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 59.9608 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 179.9658 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -60.0448 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -60.0937 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 59.9113 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 179.9007 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 60.001 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 179.9883 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.0244 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -179.966 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -59.9786 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 60.0087 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -60.0316 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 59.9557 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 179.943 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -179.9349 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -59.9459 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 60.084 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 60.0706 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -179.9405 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -59.9106 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -59.8421 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.1468 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -179.8233 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 59.9288 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 179.918 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) -60.1009 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) 179.9231 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) -60.0876 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 59.8934 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) -60.1642 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) 59.8251 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 179.8061 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.589140 0.115466 0.007727 2 6 0 -1.227156 0.114938 0.007728 3 1 0 -1.600809 1.142430 0.008966 4 1 0 -1.599373 -0.398159 -0.883091 5 1 0 -1.599380 -0.400312 0.897301 6 6 0 1.194934 -1.597259 0.007648 7 1 0 0.834921 -2.120348 -0.882425 8 1 0 2.288213 -1.605281 0.007438 9 1 0 0.835256 -2.120293 0.897888 10 6 0 1.195958 0.970834 1.490742 11 1 0 2.289284 0.975769 1.496409 12 1 0 0.835404 2.002948 1.500274 13 1 0 0.837482 0.459957 2.388429 14 6 0 1.195943 0.970969 -1.475216 15 1 0 0.835140 2.002996 -1.484817 16 1 0 2.289268 0.976172 -1.480742 17 1 0 0.837704 0.459986 -2.372936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816295 0.000000 3 H 2.418787 1.093324 0.000000 4 H 2.418048 1.093331 1.780219 0.000000 5 H 2.418054 1.093331 1.780223 1.780393 0.000000 6 C 1.816704 2.966165 3.914342 3.168503 3.167390 7 H 2.419017 3.168759 4.168102 2.981899 3.471566 8 H 2.418227 3.913690 4.761765 4.166954 4.166196 9 H 2.419003 3.168940 4.167727 3.473478 2.980904 10 C 1.816374 2.967047 3.169702 3.914473 3.169562 11 H 2.418013 3.914403 4.168103 4.761444 4.168241 12 H 2.418870 3.169610 2.983223 4.168199 3.473817 13 H 2.418282 3.170095 3.474604 4.168629 2.983592 14 C 1.816375 2.967039 3.170807 3.168425 3.914471 15 H 2.418879 3.169467 2.984261 3.471956 4.168605 16 H 2.418014 3.914397 4.168881 4.167434 4.761448 17 H 2.418271 3.170215 3.476425 2.982515 4.168206 6 7 8 9 10 6 C 0.000000 7 H 1.093372 0.000000 8 H 1.093308 1.780227 0.000000 9 H 1.093371 1.780314 1.780231 0.000000 10 C 2.965581 3.913780 3.166952 3.168067 0.000000 11 H 3.167725 4.166529 2.979741 3.472466 1.093352 12 H 3.913909 4.762229 4.166357 4.167011 1.093320 13 H 3.166706 4.166109 3.469719 2.979833 1.093317 14 C 2.965583 3.168277 3.166762 3.913773 2.965958 15 H 3.913916 4.167114 4.166283 4.762226 3.170095 16 H 3.167873 3.472974 2.979695 4.166549 3.166240 17 H 3.166552 2.979891 3.469219 4.166070 3.913735 11 12 13 14 15 11 H 0.000000 12 H 1.780134 0.000000 13 H 1.780306 1.780350 0.000000 14 C 3.166382 3.169938 3.913742 0.000000 15 H 3.472383 2.985092 4.169294 1.093321 0.000000 16 H 2.977151 3.471952 4.164690 1.093352 1.780133 17 H 4.164727 4.169232 4.761365 1.093316 1.780349 16 17 16 H 0.000000 17 H 1.780308 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): 3.3099951 3.3084709 3.3078127 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 262.6701453223 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-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) = -500.827003331 A.U. after 1 cycles NFock= 1 Conv=0.26D-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 0.10543707D+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=48718467. 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 2.69D+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= 6.07D-03 2.09D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.79D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.30D-09 1.20D-05. 13 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.98D-12 4.67D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.58D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 271 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 -- -77.34287 -10.37615 -10.37612 -10.37612 -10.37610 Alpha occ. eigenvalues -- -6.80828 -4.96982 -4.96982 -4.96982 -0.99272 Alpha occ. eigenvalues -- -0.89090 -0.89084 -0.89076 -0.73301 -0.63376 Alpha occ. eigenvalues -- -0.63374 -0.63369 -0.60225 -0.60223 -0.57878 Alpha occ. eigenvalues -- -0.57873 -0.57872 -0.53934 -0.53928 -0.53923 Alpha virt. eigenvalues -- -0.11018 -0.11007 -0.10991 -0.10152 -0.05102 Alpha virt. eigenvalues -- -0.04131 -0.04130 -0.03829 -0.03822 -0.03816 Alpha virt. eigenvalues -- 0.00635 0.00638 0.00640 0.02553 0.02555 Alpha virt. eigenvalues -- 0.02559 0.19712 0.19722 0.19727 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29672 0.43567 0.43581 0.43595 Alpha virt. eigenvalues -- 0.46735 0.46745 0.46746 0.47406 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57663 0.57689 0.57719 0.68534 Alpha virt. eigenvalues -- 0.68547 0.68556 0.69732 0.69734 0.69739 Alpha virt. eigenvalues -- 0.71105 0.71608 0.71622 0.71623 0.74105 Alpha virt. eigenvalues -- 0.74107 0.81603 0.81611 0.81613 1.09529 Alpha virt. eigenvalues -- 1.09566 1.09602 1.22821 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23847 1.30720 1.30721 1.50505 1.50575 Alpha virt. eigenvalues -- 1.50643 1.75105 1.85230 1.85234 1.85235 Alpha virt. eigenvalues -- 1.85331 1.87433 1.87434 1.88004 1.88005 Alpha virt. eigenvalues -- 1.88014 1.93266 1.93270 1.93272 1.96522 Alpha virt. eigenvalues -- 1.96533 1.96535 2.14666 2.14672 2.14684 Alpha virt. eigenvalues -- 2.19087 2.19098 2.19104 2.19394 2.19398 Alpha virt. eigenvalues -- 2.41971 2.47508 2.47513 2.47521 2.61126 Alpha virt. eigenvalues -- 2.61129 2.65353 2.65353 2.65368 2.67366 Alpha virt. eigenvalues -- 2.67385 2.67389 2.95813 3.00638 3.00639 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22455 3.22456 3.24326 Alpha virt. eigenvalues -- 3.24329 3.25152 3.25155 3.25157 3.34968 Alpha virt. eigenvalues -- 4.26248 4.27335 4.27341 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150127 0.345240 -0.021415 -0.021428 -0.021429 0.345367 2 C 0.345240 5.135734 0.377510 0.377507 0.377507 -0.032263 3 H -0.021415 0.377510 0.483989 -0.016367 -0.016366 0.001667 4 H -0.021428 0.377507 -0.016367 0.484043 -0.016355 -0.001795 5 H -0.021429 0.377507 -0.016366 -0.016355 0.484042 -0.001801 6 C 0.345367 -0.032263 0.001667 -0.001795 -0.001801 5.135914 7 H -0.021426 -0.001789 0.000006 0.000783 -0.000138 0.377502 8 H -0.021420 0.001669 -0.000029 0.000006 0.000006 0.377487 9 H -0.021424 -0.001790 0.000006 -0.000137 0.000786 0.377500 10 C 0.345302 -0.032211 -0.001791 0.001666 -0.001791 -0.032282 11 H -0.021392 0.001666 0.000006 -0.000029 0.000006 -0.001800 12 H -0.021441 -0.001791 0.000783 0.000006 -0.000137 0.001668 13 H -0.021445 -0.001786 -0.000137 0.000005 0.000780 -0.001801 14 C 0.345302 -0.032211 -0.001784 -0.001797 0.001666 -0.032282 15 H -0.021442 -0.001790 0.000781 -0.000138 0.000006 0.001668 16 H -0.021392 0.001666 0.000005 0.000006 -0.000029 -0.001800 17 H -0.021444 -0.001787 -0.000136 0.000782 0.000005 -0.001801 7 8 9 10 11 12 1 P -0.021426 -0.021420 -0.021424 0.345302 -0.021392 -0.021441 2 C -0.001789 0.001669 -0.001790 -0.032211 0.001666 -0.001791 3 H 0.000006 -0.000029 0.000006 -0.001791 0.000006 0.000783 4 H 0.000783 0.000006 -0.000137 0.001666 -0.000029 0.000006 5 H -0.000138 0.000006 0.000786 -0.001791 0.000006 -0.000137 6 C 0.377502 0.377487 0.377500 -0.032282 -0.001800 0.001668 7 H 0.484081 -0.016372 -0.016363 0.001668 0.000006 -0.000029 8 H -0.016372 0.484159 -0.016372 -0.001800 0.000786 0.000006 9 H -0.016363 -0.016372 0.484083 -0.001793 -0.000137 0.000006 10 C 0.001668 -0.001800 -0.001793 5.135808 0.377473 0.377532 11 H 0.000006 0.000786 -0.000137 0.377473 0.484105 -0.016375 12 H -0.000029 0.000006 0.000006 0.377532 -0.016375 0.483999 13 H 0.000006 -0.000138 0.000789 0.377511 -0.016365 -0.016348 14 C -0.001792 -0.001800 0.001668 -0.032281 -0.001812 -0.001778 15 H 0.000006 0.000006 -0.000029 -0.001777 -0.000137 0.000780 16 H -0.000137 0.000786 0.000006 -0.001812 0.000791 -0.000138 17 H 0.000789 -0.000138 0.000006 0.001669 0.000006 0.000005 13 14 15 16 17 1 P -0.021445 0.345302 -0.021442 -0.021392 -0.021444 2 C -0.001786 -0.032211 -0.001790 0.001666 -0.001787 3 H -0.000137 -0.001784 0.000781 0.000005 -0.000136 4 H 0.000005 -0.001797 -0.000138 0.000006 0.000782 5 H 0.000780 0.001666 0.000006 -0.000029 0.000005 6 C -0.001801 -0.032282 0.001668 -0.001800 -0.001801 7 H 0.000006 -0.001792 0.000006 -0.000137 0.000789 8 H -0.000138 -0.001800 0.000006 0.000786 -0.000138 9 H 0.000789 0.001668 -0.000029 0.000006 0.000006 10 C 0.377511 -0.032281 -0.001777 -0.001812 0.001669 11 H -0.016365 -0.001812 -0.000137 0.000791 0.000006 12 H -0.016348 -0.001778 0.000780 -0.000138 0.000005 13 H 0.484068 0.001669 0.000005 0.000006 -0.000029 14 C 0.001669 5.135809 0.377533 0.377473 0.377509 15 H 0.000005 0.377533 0.483997 -0.016375 -0.016349 16 H 0.000006 0.377473 -0.016375 0.484105 -0.016365 17 H -0.000029 0.377509 -0.016349 -0.016365 0.484070 Mulliken charges: 1 1 P 0.725762 2 C -0.511080 3 H 0.193274 4 H 0.193243 5 H 0.193243 6 C -0.511147 7 H 0.193200 8 H 0.193159 9 H 0.193198 10 C -0.511092 11 H 0.193203 12 H 0.193253 13 H 0.193211 14 C -0.511093 15 H 0.193255 16 H 0.193203 17 H 0.193209 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725762 2 C 0.068680 6 C 0.068409 10 C 0.068575 14 C 0.068575 APT charges: 1 1 P 1.252902 2 C -0.269845 3 H 0.068916 4 H 0.068841 5 H 0.068843 6 C -0.269486 7 H 0.068778 8 H 0.068706 9 H 0.068767 10 C -0.269748 11 H 0.068747 12 H 0.068948 13 H 0.068843 14 C -0.269749 15 H 0.068958 16 H 0.068746 17 H 0.068833 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252902 2 C -0.063246 6 C -0.063235 10 C -0.063211 14 C -0.063211 Electronic spatial extent (au): = 667.6323 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8313 Y= 0.5538 Z= 0.0371 Tot= 2.8852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5892 YY= -31.2026 ZZ= -31.2645 XY= 0.3297 XZ= 0.0219 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0962 YY= -0.5172 ZZ= -0.5790 XY= 0.3297 XZ= 0.0219 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.6337 YYY= -12.3949 ZZZ= -0.7267 XYY= -17.2586 XXY= -3.3836 XXZ= -0.2287 XZZ= -17.2888 YZZ= -1.9768 YYZ= -0.2389 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3052 YYYY= -238.1691 ZZZZ= -235.0239 XXXY= -6.5142 XXXZ= -0.4385 YYYX= -12.5187 YYYZ= -0.0947 ZZZX= -0.3951 ZZZY= -0.0463 XXYY= -92.2103 XXZZ= -91.8485 YYZZ= -78.3397 XXYZ= -0.0259 YYXZ= -0.1389 ZZXY= 4.5281 N-N= 2.626701453223D+02 E-N=-1.693556754804D+03 KE= 4.978531821077D+02 Exact polarizability: 60.530 0.006 60.520 0.000 0.000 60.518 Approx polarizability: 83.309 0.009 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 --- -18.0294 -4.5198 -0.0036 -0.0032 0.0009 14.5481 Low frequencies --- 153.7212 183.3695 191.3300 Diagonal vibrational polarizability: 3.5455832 3.5276895 3.5402825 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 -- 153.7033 183.3330 191.2876 Red. masses -- 1.0082 1.0257 1.0252 Frc consts -- 0.0140 0.0203 0.0221 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 3 1 0.00 0.00 0.30 0.00 0.00 0.45 0.00 0.00 -0.18 4 1 0.01 0.27 -0.16 -0.01 0.38 -0.21 -0.02 -0.18 0.13 5 1 -0.01 -0.27 -0.16 0.01 -0.38 -0.21 0.02 0.18 0.13 6 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 7 1 -0.26 -0.10 0.16 0.30 0.09 -0.16 0.25 0.10 -0.18 8 1 0.00 0.00 -0.31 0.00 0.00 0.39 0.00 0.00 0.29 9 1 0.26 0.10 0.16 -0.30 -0.09 -0.16 -0.25 -0.10 -0.18 10 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 11 1 0.00 -0.23 0.13 0.01 0.05 -0.04 0.02 -0.29 0.14 12 1 0.22 0.08 -0.13 -0.02 0.01 -0.01 0.28 0.08 -0.15 13 1 -0.21 0.15 0.00 0.05 0.01 0.00 -0.23 0.17 0.00 14 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.00 15 1 -0.22 -0.08 -0.13 0.02 -0.01 -0.01 -0.27 -0.08 -0.15 16 1 0.00 0.23 0.13 -0.01 -0.05 -0.04 -0.02 0.28 0.14 17 1 0.21 -0.15 0.00 -0.05 -0.01 0.00 0.23 -0.17 0.00 4 5 6 A A A Frequencies -- 193.7676 218.5247 220.5830 Red. masses -- 1.0257 2.3299 2.3344 Frc consts -- 0.0227 0.0656 0.0669 IR Inten -- 0.0006 0.0003 0.0005 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.17 0.00 0.18 0.00 3 1 -0.02 -0.03 0.00 0.00 0.00 0.27 0.17 0.24 0.00 4 1 0.01 -0.03 0.00 -0.15 0.02 0.23 -0.09 0.25 0.00 5 1 0.01 -0.03 0.00 0.15 -0.02 0.23 -0.09 0.25 0.00 6 6 0.02 0.01 0.00 0.00 0.00 -0.17 0.17 0.06 0.00 7 1 0.03 0.00 0.00 -0.05 0.14 -0.23 0.26 0.00 0.00 8 1 0.02 0.03 0.00 0.00 0.00 -0.25 0.17 0.25 0.00 9 1 0.03 0.00 0.00 0.05 -0.14 -0.23 0.26 0.00 0.00 10 6 -0.01 0.01 0.00 -0.14 0.10 0.00 -0.08 -0.12 0.10 11 1 -0.01 -0.33 0.21 -0.15 0.21 0.12 -0.08 -0.12 0.20 12 1 0.31 0.12 -0.21 -0.25 0.07 -0.12 -0.09 -0.12 0.21 13 1 -0.35 0.24 0.00 -0.20 0.14 0.00 -0.16 -0.24 0.00 14 6 -0.01 0.01 0.00 0.14 -0.10 0.00 -0.08 -0.11 -0.10 15 1 0.32 0.12 0.21 0.25 -0.07 -0.12 -0.09 -0.12 -0.21 16 1 -0.01 -0.34 -0.22 0.14 -0.21 0.12 -0.08 -0.12 -0.20 17 1 -0.35 0.24 0.00 0.20 -0.14 0.00 -0.16 -0.24 0.00 7 8 9 A A A Frequencies -- 267.7784 268.1805 270.8201 Red. masses -- 2.4716 2.4716 2.4782 Frc consts -- 0.1044 0.1047 0.1071 IR Inten -- 1.7571 1.7735 1.7633 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.13 0.13 0.01 0.00 -0.01 0.13 0.00 2 6 0.00 0.00 -0.15 0.14 -0.01 0.00 -0.02 -0.15 0.00 3 1 0.00 0.00 -0.26 0.11 -0.02 0.00 -0.28 -0.25 0.00 4 1 0.23 0.00 -0.25 0.15 -0.02 0.00 0.12 -0.25 0.00 5 1 -0.24 0.00 -0.25 0.15 -0.02 -0.01 0.12 -0.25 0.00 6 6 0.00 0.00 -0.15 -0.12 -0.08 0.00 -0.08 0.12 0.00 7 1 -0.07 0.23 -0.26 -0.27 0.01 0.00 -0.11 0.14 0.00 8 1 0.00 0.01 -0.26 -0.13 -0.36 0.00 -0.08 0.05 0.00 9 1 0.07 -0.23 -0.26 -0.26 0.01 -0.01 -0.11 0.14 0.00 10 6 0.08 0.11 0.04 -0.11 0.04 0.09 0.06 -0.09 0.11 11 1 0.08 0.11 -0.06 -0.11 0.17 0.32 0.06 -0.21 0.08 12 1 0.08 0.12 -0.06 -0.25 -0.01 0.04 0.16 -0.06 0.34 13 1 0.16 0.22 0.14 -0.25 -0.02 0.00 0.03 -0.26 0.00 14 6 -0.08 -0.12 0.05 -0.11 0.03 -0.09 0.06 -0.09 -0.11 15 1 -0.07 -0.12 -0.06 -0.25 -0.01 -0.04 0.16 -0.06 -0.34 16 1 -0.08 -0.12 -0.05 -0.12 0.16 -0.33 0.06 -0.21 -0.08 17 1 -0.15 -0.22 0.14 -0.25 -0.03 0.00 0.03 -0.26 0.00 10 11 12 A A A Frequencies -- 614.1081 753.6561 754.8503 Red. masses -- 3.9124 3.5629 3.5733 Frc consts -- 0.8693 1.1923 1.1996 IR Inten -- 0.0000 4.1605 4.2052 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.01 0.18 0.00 0.00 0.00 0.18 2 6 0.26 0.00 0.00 0.02 0.05 0.00 0.00 0.00 0.05 3 1 0.25 0.00 0.00 -0.26 -0.05 0.00 0.00 0.00 -0.09 4 1 0.25 0.00 0.00 0.16 -0.08 0.02 0.26 0.02 -0.06 5 1 0.25 0.00 0.00 0.16 -0.08 -0.02 -0.25 -0.02 -0.06 6 6 -0.09 0.24 0.00 0.12 -0.29 0.00 0.00 0.00 0.05 7 1 -0.08 0.23 0.00 0.06 -0.27 0.01 -0.07 0.25 -0.07 8 1 -0.09 0.23 0.00 0.12 -0.39 0.00 0.00 0.00 -0.10 9 1 -0.08 0.23 0.00 0.06 -0.27 -0.01 0.07 -0.25 -0.07 10 6 -0.09 -0.12 -0.21 -0.06 -0.03 -0.14 -0.10 -0.14 -0.20 11 1 -0.09 -0.12 -0.20 -0.06 -0.17 -0.14 -0.10 -0.13 -0.32 12 1 -0.08 -0.12 -0.20 0.04 0.00 0.11 -0.08 -0.14 -0.30 13 1 -0.08 -0.11 -0.21 -0.08 -0.22 -0.26 -0.02 -0.04 -0.11 14 6 -0.09 -0.12 0.21 -0.06 -0.03 0.14 0.10 0.14 -0.20 15 1 -0.08 -0.12 0.20 0.04 0.00 -0.11 0.09 0.14 -0.31 16 1 -0.09 -0.12 0.20 -0.06 -0.17 0.14 0.10 0.13 -0.31 17 1 -0.08 -0.11 0.21 -0.08 -0.22 0.26 0.02 0.04 -0.11 13 14 15 A A A Frequencies -- 754.8948 820.3525 820.6520 Red. masses -- 3.5719 1.1712 1.1712 Frc consts -- 1.1993 0.4644 0.4647 IR Inten -- 4.2006 0.0016 0.0010 Atom AN X Y Z X Y Z X Y Z 1 15 0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 3 1 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 4 1 -0.32 0.00 0.00 0.02 0.01 -0.01 0.39 0.03 -0.12 5 1 -0.33 0.00 0.00 -0.02 -0.01 -0.01 -0.39 -0.03 -0.12 6 6 0.02 0.10 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 7 1 -0.15 0.20 0.01 -0.09 0.35 -0.11 0.04 -0.14 0.04 8 1 0.01 -0.19 0.00 0.00 0.00 -0.16 0.00 0.00 0.07 9 1 -0.15 0.19 -0.02 0.09 -0.35 -0.11 -0.04 0.14 0.04 10 6 0.01 -0.06 -0.11 0.00 0.06 -0.03 0.06 0.00 -0.02 11 1 0.00 0.08 0.14 0.00 -0.14 0.10 0.05 0.18 0.36 12 1 -0.16 -0.12 -0.17 0.08 0.08 0.37 -0.18 -0.08 -0.06 13 1 -0.16 -0.10 -0.20 -0.10 -0.28 -0.26 -0.21 -0.08 -0.17 14 6 0.01 -0.06 0.11 0.00 -0.06 -0.03 -0.06 0.00 -0.02 15 1 -0.15 -0.12 0.16 -0.08 -0.08 0.37 0.18 0.08 -0.06 16 1 0.00 0.08 -0.15 0.00 0.13 0.11 -0.05 -0.18 0.36 17 1 -0.16 -0.10 0.20 0.10 0.28 -0.26 0.21 0.08 -0.17 16 17 18 A A A Frequencies -- 821.6093 971.0148 971.4992 Red. masses -- 1.1707 1.3004 1.3012 Frc consts -- 0.4656 0.7224 0.7236 IR Inten -- 0.0029 0.0037 0.0033 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.08 3 1 0.45 0.10 0.00 -0.38 -0.06 0.00 0.00 0.00 -0.14 4 1 -0.23 0.16 -0.03 0.19 -0.12 0.04 0.32 0.03 -0.08 5 1 -0.23 0.16 0.03 0.19 -0.12 -0.04 -0.32 -0.03 -0.08 6 6 0.07 0.03 0.00 0.08 0.03 0.00 0.00 0.00 -0.08 7 1 -0.22 0.16 0.04 -0.17 0.14 0.03 0.07 -0.31 0.08 8 1 0.06 -0.46 0.00 0.07 -0.37 0.00 0.00 0.00 0.14 9 1 -0.23 0.16 -0.03 -0.17 0.13 -0.03 -0.07 0.31 0.08 10 6 -0.04 0.02 0.00 -0.04 -0.05 0.05 -0.07 0.05 0.00 11 1 -0.03 -0.16 -0.17 -0.03 0.01 -0.22 -0.06 -0.22 -0.25 12 1 0.14 0.08 0.17 0.02 -0.03 -0.22 0.19 0.13 0.24 13 1 0.08 -0.05 0.00 0.15 0.21 0.27 0.12 -0.08 0.00 14 6 -0.04 0.03 0.00 -0.04 -0.05 -0.05 0.07 -0.05 0.00 15 1 0.14 0.08 -0.17 0.02 -0.03 0.22 -0.19 -0.13 0.25 16 1 -0.03 -0.16 0.17 -0.04 0.01 0.22 0.06 0.22 -0.24 17 1 0.08 -0.06 0.00 0.15 0.21 -0.27 -0.11 0.08 0.00 19 20 21 A A A Frequencies -- 1013.0710 1013.0806 1013.5391 Red. masses -- 1.5953 1.5956 1.5946 Frc consts -- 0.9646 0.9649 0.9651 IR Inten -- 77.7235 77.6669 77.8351 Atom AN X Y Z X Y Z X Y Z 1 15 0.08 0.04 -0.04 0.03 0.01 0.09 -0.04 0.09 0.00 2 6 -0.03 -0.04 0.04 -0.01 -0.02 -0.09 0.01 -0.09 0.00 3 1 0.13 0.02 -0.07 0.05 0.01 0.18 0.42 0.06 0.00 4 1 0.01 0.09 -0.05 -0.40 -0.03 0.08 -0.18 0.15 -0.05 5 1 -0.27 0.05 -0.02 0.30 0.08 0.10 -0.18 0.15 0.05 6 6 -0.09 -0.03 0.04 -0.04 -0.01 -0.09 0.02 -0.03 0.00 7 1 0.19 0.00 -0.09 0.15 -0.41 0.07 0.00 -0.04 0.01 8 1 -0.08 0.40 -0.07 -0.03 0.16 0.19 0.02 -0.10 0.00 9 1 0.24 -0.29 0.01 0.02 0.30 0.11 0.00 -0.03 -0.01 10 6 -0.08 -0.04 0.05 -0.01 0.01 -0.04 0.05 -0.08 0.02 11 1 -0.07 -0.09 -0.38 -0.01 -0.09 -0.02 0.04 0.25 0.12 12 1 0.15 0.05 -0.12 0.01 0.02 0.08 -0.19 -0.15 -0.37 13 1 0.23 0.16 0.27 -0.04 -0.12 -0.13 -0.07 0.19 0.12 14 6 -0.07 -0.02 0.00 -0.05 -0.03 -0.06 0.05 -0.08 -0.02 15 1 0.11 0.05 0.03 0.10 0.02 0.14 -0.19 -0.15 0.37 16 1 -0.06 -0.13 0.29 -0.04 0.00 0.25 0.04 0.25 -0.11 17 1 0.14 0.04 -0.11 0.19 0.20 -0.28 -0.07 0.19 -0.12 22 23 24 A A A Frequencies -- 1359.4241 1360.2153 1361.1872 Red. masses -- 1.2075 1.2067 1.2070 Frc consts -- 1.3148 1.3154 1.3176 IR Inten -- 21.0050 20.9742 21.0363 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 3 1 0.03 0.01 0.00 0.00 0.00 -0.02 0.45 0.19 0.00 4 1 0.03 0.01 -0.02 0.00 0.01 0.00 0.45 -0.09 -0.17 5 1 0.03 0.01 0.02 0.00 -0.01 0.00 0.45 -0.09 0.17 6 6 0.03 -0.10 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 7 1 -0.22 0.37 -0.16 0.01 0.00 0.00 0.11 -0.16 0.06 8 1 0.03 0.45 0.00 0.00 0.00 -0.02 -0.02 -0.20 0.00 9 1 -0.22 0.37 0.16 -0.01 0.00 0.00 0.11 -0.16 -0.06 10 6 -0.02 -0.03 -0.04 0.03 0.04 0.08 -0.02 -0.02 -0.03 11 1 -0.02 0.14 0.20 0.02 -0.19 -0.35 -0.01 0.08 0.14 12 1 0.13 0.02 0.21 -0.19 -0.04 -0.35 0.09 0.02 0.12 13 1 0.11 0.17 0.13 -0.20 -0.28 -0.21 0.09 0.09 0.08 14 6 -0.02 -0.03 0.04 -0.03 -0.04 0.08 -0.02 -0.02 0.03 15 1 0.13 0.02 -0.21 0.19 0.04 -0.36 0.09 0.02 -0.12 16 1 -0.02 0.14 -0.20 -0.03 0.19 -0.36 -0.01 0.08 -0.14 17 1 0.11 0.17 -0.13 0.20 0.28 -0.21 0.09 0.09 -0.08 25 26 27 A A A Frequencies -- 1388.6370 1452.8978 1453.4054 Red. masses -- 1.1843 1.0493 1.0492 Frc consts -- 1.3455 1.3050 1.3059 IR Inten -- 0.0024 0.0167 0.0052 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 3 1 -0.27 -0.12 0.00 -0.21 -0.10 0.00 0.00 0.00 0.23 4 1 -0.27 0.05 0.10 0.10 0.31 -0.23 0.09 -0.12 0.02 5 1 -0.27 0.05 -0.10 0.10 0.31 0.23 -0.09 0.12 0.02 6 6 -0.02 0.06 0.00 0.04 0.01 0.00 0.00 0.00 -0.02 7 1 0.14 -0.23 0.10 -0.26 -0.20 0.24 -0.19 0.06 0.02 8 1 -0.02 -0.28 0.00 0.03 0.23 0.00 0.00 0.00 0.30 9 1 0.14 -0.23 -0.10 -0.26 -0.20 -0.24 0.19 -0.06 0.02 10 6 -0.02 -0.03 -0.05 -0.02 0.01 0.00 -0.02 -0.03 0.02 11 1 -0.02 0.14 0.25 -0.01 -0.04 0.15 -0.01 0.39 -0.10 12 1 0.14 0.03 0.25 0.05 0.03 -0.16 0.37 0.11 -0.09 13 1 0.14 0.20 0.15 0.20 -0.15 0.00 -0.12 -0.16 -0.11 14 6 -0.02 -0.03 0.05 -0.02 0.01 0.00 0.02 0.03 0.02 15 1 0.14 0.03 -0.25 0.05 0.03 0.16 -0.37 -0.11 -0.09 16 1 -0.02 0.14 -0.25 -0.01 -0.05 -0.15 0.01 -0.39 -0.10 17 1 0.14 0.20 -0.15 0.20 -0.15 0.00 0.12 0.16 -0.11 28 29 30 A A A Frequencies -- 1453.9003 1460.6562 1461.6368 Red. masses -- 1.0491 1.0434 1.0434 Frc consts -- 1.3065 1.3116 1.3133 IR Inten -- 0.0011 0.0246 0.0002 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 -0.03 3 1 0.00 0.00 0.38 0.18 0.09 0.00 0.00 0.00 0.36 4 1 0.15 -0.20 0.03 -0.09 -0.26 0.20 0.15 -0.19 0.03 5 1 -0.15 0.20 0.03 -0.09 -0.27 -0.20 -0.15 0.19 0.03 6 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 0.03 7 1 0.22 -0.07 -0.03 -0.21 -0.17 0.19 0.22 -0.07 -0.03 8 1 0.00 0.00 -0.35 0.02 0.19 0.00 0.00 0.00 -0.35 9 1 -0.23 0.07 -0.03 -0.21 -0.17 -0.19 -0.22 0.07 -0.03 10 6 -0.03 0.02 0.00 -0.01 -0.02 0.02 0.02 -0.02 0.00 11 1 -0.02 -0.05 0.22 -0.01 0.31 -0.07 0.02 0.09 -0.24 12 1 0.09 0.05 -0.23 0.29 0.09 -0.07 -0.05 -0.04 0.23 13 1 0.29 -0.22 -0.01 -0.10 -0.13 -0.09 -0.30 0.20 0.00 14 6 0.03 -0.02 0.00 -0.01 -0.02 -0.02 -0.02 0.02 0.00 15 1 -0.09 -0.05 -0.23 0.29 0.09 0.07 0.05 0.04 0.23 16 1 0.02 0.05 0.22 -0.01 0.31 0.07 -0.02 -0.09 -0.24 17 1 -0.28 0.22 -0.01 -0.10 -0.13 0.09 0.30 -0.20 0.00 31 32 33 A A A Frequencies -- 1480.2155 1480.3138 1481.1576 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3440 1.3441 1.3457 IR Inten -- 25.7724 25.5089 25.7323 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.01 0.00 3 1 0.01 0.01 0.44 -0.21 -0.10 0.03 0.03 0.01 0.00 4 1 0.18 -0.25 0.05 0.11 0.27 -0.21 -0.04 -0.06 0.05 5 1 -0.20 0.21 0.02 0.09 0.30 0.22 -0.04 -0.06 -0.05 6 6 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.02 -0.01 0.00 7 1 -0.29 0.10 0.04 0.12 0.10 -0.11 0.20 0.18 -0.20 8 1 0.00 0.01 0.43 -0.01 -0.14 0.03 -0.02 -0.19 0.00 9 1 0.27 -0.11 0.02 0.15 0.08 0.11 0.20 0.18 0.20 10 6 0.01 0.02 -0.01 0.00 -0.02 0.02 -0.03 0.01 0.01 11 1 0.01 -0.26 0.05 0.00 0.31 -0.19 -0.02 0.05 0.24 12 1 -0.24 -0.08 0.03 0.24 0.07 0.04 0.18 0.08 -0.30 13 1 0.08 0.09 0.07 -0.24 -0.03 -0.09 0.29 -0.29 -0.04 14 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.03 0.01 -0.01 15 1 0.21 0.07 0.04 0.27 0.08 -0.04 0.18 0.08 0.30 16 1 -0.01 0.22 0.03 0.00 0.34 0.19 -0.02 0.05 -0.24 17 1 -0.05 -0.09 0.06 -0.25 -0.05 0.10 0.29 -0.29 0.04 34 35 36 A A A Frequencies -- 3063.6009 3063.9765 3064.2716 Red. masses -- 1.0331 1.0331 1.0330 Frc consts -- 5.7129 5.7142 5.7151 IR Inten -- 4.8151 4.8656 4.8665 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 1 0.09 -0.27 0.00 -0.13 0.38 0.00 0.00 0.00 0.00 4 1 0.10 0.14 0.25 -0.13 -0.19 -0.32 0.00 0.00 0.01 5 1 0.10 0.14 -0.25 -0.13 -0.19 0.32 0.00 0.00 0.00 6 6 -0.01 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 7 1 -0.17 -0.23 -0.40 -0.07 -0.09 -0.16 0.00 0.00 0.01 8 1 0.49 0.01 0.00 0.20 0.00 0.00 0.00 0.00 0.00 9 1 -0.17 -0.23 0.40 -0.07 -0.09 0.16 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.02 0.03 11 1 -0.04 0.00 0.00 -0.26 0.00 0.00 -0.41 0.00 0.00 12 1 0.01 -0.03 0.00 0.09 -0.25 0.00 0.14 -0.38 0.00 13 1 0.01 0.02 -0.03 0.09 0.13 -0.22 0.14 0.19 -0.33 14 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.03 15 1 0.01 -0.03 0.00 0.09 -0.24 0.00 -0.14 0.39 0.00 16 1 -0.05 0.00 0.00 -0.25 0.00 0.00 0.41 0.00 0.00 17 1 0.01 0.02 0.03 0.09 0.13 0.21 -0.14 -0.19 -0.33 37 38 39 A A A Frequencies -- 3066.0860 3156.9048 3157.3466 Red. masses -- 1.0333 1.1055 1.1058 Frc consts -- 5.7232 6.4916 6.4946 IR Inten -- 0.0701 0.0173 0.0565 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.06 0.00 -0.04 0.00 3 1 -0.10 0.28 0.00 0.00 0.00 0.01 -0.12 0.33 0.00 4 1 -0.10 -0.14 -0.24 -0.14 -0.20 -0.34 0.06 0.08 0.15 5 1 -0.10 -0.14 0.24 0.14 0.20 -0.34 0.06 0.08 -0.15 6 6 -0.01 0.02 0.00 0.00 0.00 -0.07 -0.06 -0.02 0.00 7 1 -0.08 -0.11 -0.19 0.16 0.24 0.39 0.08 0.12 0.22 8 1 0.23 0.00 0.00 0.00 0.00 -0.01 0.53 0.00 0.00 9 1 -0.08 -0.11 0.19 -0.16 -0.23 0.39 0.08 0.12 -0.22 10 6 -0.01 -0.01 -0.02 -0.02 0.02 0.00 0.02 0.03 -0.02 11 1 0.31 0.00 0.00 0.20 0.00 0.00 -0.18 0.01 0.00 12 1 -0.11 0.29 0.00 0.07 -0.20 0.00 0.07 -0.17 0.00 13 1 -0.10 -0.15 0.25 -0.01 0.00 0.01 -0.12 -0.17 0.30 14 6 -0.01 -0.01 0.02 0.02 -0.02 0.00 0.02 0.03 0.02 15 1 -0.11 0.29 0.00 -0.07 0.20 0.00 0.07 -0.17 0.00 16 1 0.31 0.00 0.00 -0.20 0.00 0.00 -0.17 0.01 0.00 17 1 -0.10 -0.15 -0.25 0.01 0.00 0.01 -0.12 -0.17 -0.30 40 41 42 A A A Frequencies -- 3157.5641 3157.5865 3157.9710 Red. masses -- 1.1038 1.1040 1.1038 Frc consts -- 6.4840 6.4852 6.4857 IR Inten -- 0.0251 0.0055 0.0912 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 3 1 -0.17 0.47 0.00 -0.01 0.03 0.00 0.00 0.00 -0.01 4 1 0.09 0.11 0.21 -0.03 -0.05 -0.08 0.13 0.18 0.30 5 1 0.08 0.11 -0.20 0.04 0.06 -0.10 -0.13 -0.18 0.30 6 6 0.05 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 7 1 -0.07 -0.12 -0.21 0.09 0.13 0.21 0.08 0.12 0.19 8 1 -0.46 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 9 1 -0.06 -0.10 0.18 -0.10 -0.14 0.24 -0.08 -0.11 0.19 10 6 -0.03 0.03 -0.01 0.04 -0.04 0.01 -0.04 -0.02 0.03 11 1 0.23 0.01 0.00 -0.37 -0.01 0.00 0.33 0.00 0.01 12 1 0.11 -0.31 0.00 -0.16 0.45 0.00 -0.04 0.09 0.01 13 1 -0.04 -0.04 0.08 0.05 0.05 -0.10 0.14 0.20 -0.35 14 6 -0.02 0.02 0.01 -0.04 0.04 0.01 0.04 0.02 0.03 15 1 0.09 -0.26 0.00 0.17 -0.49 0.00 0.04 -0.09 0.01 16 1 0.19 0.00 0.00 0.39 0.01 0.00 -0.33 0.00 0.01 17 1 -0.03 -0.03 -0.06 -0.05 -0.05 -0.10 -0.14 -0.20 -0.35 43 44 45 A A A Frequencies -- 3159.4889 3159.5241 3159.7811 Red. masses -- 1.1045 1.1045 1.1046 Frc consts -- 6.4962 6.4965 6.4976 IR Inten -- 3.6765 3.5988 3.6734 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 3 1 -0.08 0.20 0.00 0.00 0.00 -0.01 -0.17 0.46 0.00 4 1 0.03 0.04 0.08 0.14 0.20 0.33 0.09 0.11 0.20 5 1 0.03 0.04 -0.08 -0.14 -0.20 0.34 0.08 0.11 -0.20 6 6 0.04 0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 7 1 -0.05 -0.08 -0.13 0.12 0.17 0.28 0.04 0.06 0.11 8 1 -0.34 0.00 0.00 0.00 0.00 -0.01 0.24 0.00 0.00 9 1 -0.05 -0.08 0.14 -0.12 -0.17 0.29 0.04 0.06 -0.10 10 6 0.05 -0.02 -0.01 0.02 0.03 -0.02 -0.01 -0.04 0.03 11 1 -0.49 0.00 0.00 -0.19 0.00 0.00 0.12 -0.01 0.01 12 1 -0.11 0.33 0.00 0.06 -0.15 0.00 -0.10 0.28 0.01 13 1 -0.04 -0.07 0.12 -0.12 -0.17 0.31 0.14 0.19 -0.34 14 6 0.05 -0.02 0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.03 15 1 -0.11 0.33 0.00 -0.06 0.15 0.00 -0.10 0.28 -0.01 16 1 -0.49 0.00 0.00 0.19 0.00 0.00 0.12 -0.01 -0.01 17 1 -0.04 -0.07 -0.12 0.12 0.17 0.30 0.14 0.19 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.23984 545.49103 545.59957 X 0.96445 -0.00211 -0.26425 Y 0.26424 -0.00474 0.96445 Z 0.00329 0.99999 0.00401 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15885 0.15878 0.15875 Rotational constants (GHZ): 3.31000 3.30847 3.30781 Zero-point vibrational energy 400797.2 (Joules/Mol) 95.79282 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 221.14 263.78 275.22 278.79 314.41 (Kelvin) 317.37 385.27 385.85 389.65 883.56 1084.34 1086.06 1086.12 1180.30 1180.73 1182.11 1397.07 1397.77 1457.58 1457.60 1458.25 1955.91 1957.04 1958.44 1997.94 2090.39 2091.12 2091.84 2101.56 2102.97 2129.70 2129.84 2131.05 4407.83 4408.37 4408.80 4411.41 4542.08 4542.71 4543.02 4543.06 4543.61 4545.79 4545.84 4546.21 Zero-point correction= 0.152656 (Hartree/Particle) Thermal correction to Energy= 0.161215 Thermal correction to Enthalpy= 0.162159 Thermal correction to Gibbs Free Energy= 0.121061 Sum of electronic and zero-point Energies= -500.674348 Sum of electronic and thermal Energies= -500.665788 Sum of electronic and thermal Enthalpies= -500.664844 Sum of electronic and thermal Free Energies= -500.705942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.164 30.335 86.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.387 24.373 20.472 Vibration 1 0.619 1.899 2.626 Vibration 2 0.631 1.863 2.294 Vibration 3 0.634 1.852 2.215 Vibration 4 0.635 1.849 2.191 Vibration 5 0.646 1.813 1.971 Vibration 6 0.647 1.810 1.954 Vibration 7 0.673 1.732 1.611 Vibration 8 0.673 1.732 1.608 Vibration 9 0.675 1.727 1.591 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.206893D-55 -55.684254 -128.217732 Total V=0 0.340635D+15 14.532290 33.461834 Vib (Bot) 0.420024D-68 -68.376726 -157.443230 Vib (Bot) 1 0.131780D+01 0.119849 0.275962 Vib (Bot) 2 0.109428D+01 0.039129 0.090098 Vib (Bot) 3 0.104579D+01 0.019444 0.044771 Vib (Bot) 4 0.103146D+01 0.013453 0.030976 Vib (Bot) 5 0.905736D+00 -0.042998 -0.099007 Vib (Bot) 6 0.896512D+00 -0.047444 -0.109243 Vib (Bot) 7 0.722537D+00 -0.141140 -0.324987 Vib (Bot) 8 0.721306D+00 -0.141880 -0.326691 Vib (Bot) 9 0.713317D+00 -0.146717 -0.337829 Vib (Bot) 10 0.239615D+00 -0.620487 -1.428724 Vib (V=0) 0.691540D+02 1.839817 4.236336 Vib (V=0) 1 0.190946D+01 0.280912 0.646823 Vib (V=0) 2 0.170310D+01 0.231240 0.532451 Vib (V=0) 3 0.165917D+01 0.219891 0.506317 Vib (V=0) 4 0.164626D+01 0.216498 0.498506 Vib (V=0) 5 0.153458D+01 0.185990 0.428257 Vib (V=0) 6 0.152652D+01 0.183701 0.422988 Vib (V=0) 7 0.137867D+01 0.139460 0.321119 Vib (V=0) 8 0.137766D+01 0.139141 0.320385 Vib (V=0) 9 0.137110D+01 0.137070 0.315616 Vib (V=0) 10 0.105445D+01 0.023026 0.053020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144202D+06 5.158971 11.878970 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004007 0.000002175 0.000000023 2 6 -0.000011099 -0.000002753 -0.000000025 3 1 0.000002867 -0.000042088 -0.000002536 4 1 0.000011212 -0.000000188 0.000026900 5 1 0.000011199 0.000004249 -0.000024450 6 6 0.000006978 -0.000008675 -0.000001415 7 1 0.000024211 0.000013828 0.000025820 8 1 -0.000020885 0.000007560 0.000000322 9 1 0.000024010 0.000013427 -0.000026014 10 6 -0.000000343 0.000005700 0.000008795 11 1 -0.000034306 0.000013973 -0.000002862 12 1 -0.000002125 -0.000028614 0.000006922 13 1 0.000014417 0.000014024 -0.000023548 14 6 -0.000000419 0.000008130 -0.000007441 15 1 -0.000002061 -0.000028689 -0.000006683 16 1 -0.000034211 0.000013785 0.000002807 17 1 0.000014562 0.000014155 0.000023386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042088 RMS 0.000016370 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031290 RMS 0.000012349 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 --- 0.00111 0.00157 0.00167 0.00174 0.02943 Eigenvalues --- 0.02956 0.03002 0.03888 0.03894 0.03895 Eigenvalues --- 0.03925 0.03950 0.04405 0.04408 0.04408 Eigenvalues --- 0.07121 0.07201 0.11479 0.11488 0.11506 Eigenvalues --- 0.11666 0.11672 0.11693 0.11745 0.14086 Eigenvalues --- 0.14101 0.14104 0.15749 0.15758 0.22296 Eigenvalues --- 0.22341 0.22348 0.23053 0.34499 0.34508 Eigenvalues --- 0.34508 0.34512 0.34516 0.34589 0.34589 Eigenvalues --- 0.34597 0.34971 0.34978 0.34987 0.35009 Angle between quadratic step and forces= 79.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115871 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 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 3.43230 -0.00001 0.00000 -0.00008 -0.00008 3.43222 R2 3.43307 -0.00001 0.00000 -0.00006 -0.00006 3.43301 R3 3.43245 -0.00001 0.00000 -0.00007 -0.00007 3.43238 R4 3.43245 -0.00001 0.00000 -0.00007 -0.00007 3.43238 R5 2.06608 -0.00003 0.00000 -0.00009 -0.00009 2.06599 R6 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R7 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R8 2.06617 -0.00003 0.00000 -0.00009 -0.00009 2.06609 R9 2.06605 -0.00003 0.00000 -0.00008 -0.00008 2.06597 R10 2.06617 -0.00003 0.00000 -0.00009 -0.00009 2.06609 R11 2.06614 -0.00003 0.00000 -0.00008 -0.00008 2.06605 R12 2.06608 -0.00003 0.00000 -0.00009 -0.00009 2.06599 R13 2.06607 -0.00003 0.00000 -0.00009 -0.00009 2.06598 R14 2.06608 -0.00003 0.00000 -0.00009 -0.00009 2.06599 R15 2.06614 -0.00003 0.00000 -0.00008 -0.00008 2.06605 R16 2.06607 -0.00003 0.00000 -0.00009 -0.00009 2.06598 A1 1.91047 0.00000 0.00000 0.00001 0.00001 1.91048 A2 1.91157 0.00000 0.00000 0.00006 0.00006 1.91163 A3 1.91156 0.00000 0.00000 0.00006 0.00006 1.91163 A4 1.90986 0.00000 0.00000 -0.00005 -0.00005 1.90981 A5 1.90986 0.00000 0.00000 -0.00006 -0.00006 1.90980 A6 1.91047 0.00000 0.00000 -0.00002 -0.00002 1.91045 A7 1.91929 0.00000 0.00000 0.00002 0.00002 1.91932 A8 1.91833 0.00000 0.00000 0.00002 0.00002 1.91835 A9 1.91834 0.00000 0.00000 0.00001 0.00001 1.91835 A10 1.90246 0.00000 0.00000 -0.00001 -0.00001 1.90245 A11 1.90246 0.00000 0.00000 -0.00001 -0.00001 1.90245 A12 1.90272 0.00000 0.00000 -0.00004 -0.00004 1.90268 A13 1.91907 0.00000 0.00000 0.00002 0.00002 1.91909 A14 1.91810 0.00000 0.00000 0.00001 0.00001 1.91811 A15 1.91905 0.00000 0.00000 0.00005 0.00005 1.91910 A16 1.90244 0.00000 0.00000 -0.00003 -0.00003 1.90241 A17 1.90249 0.00000 0.00000 -0.00001 -0.00001 1.90248 A18 1.90244 0.00000 0.00000 -0.00003 -0.00003 1.90241 A19 1.91817 0.00000 0.00000 -0.00005 -0.00005 1.91812 A20 1.91931 0.00001 0.00000 0.00009 0.00009 1.91941 A21 1.91855 0.00000 0.00000 0.00002 0.00002 1.91858 A22 1.90230 0.00000 0.00000 -0.00002 -0.00002 1.90228 A23 1.90257 0.00000 0.00000 -0.00002 -0.00002 1.90256 A24 1.90268 0.00000 0.00000 -0.00002 -0.00002 1.90266 A25 1.91932 0.00001 0.00000 0.00008 0.00008 1.91941 A26 1.91817 0.00000 0.00000 -0.00005 -0.00005 1.91812 A27 1.91854 0.00000 0.00000 0.00004 0.00004 1.91858 A28 1.90230 0.00000 0.00000 -0.00002 -0.00002 1.90228 A29 1.90268 0.00000 0.00000 -0.00002 -0.00002 1.90266 A30 1.90258 0.00000 0.00000 -0.00002 -0.00002 1.90255 D1 3.14043 0.00000 0.00000 0.00116 0.00116 -3.14159 D2 -1.04827 0.00000 0.00000 0.00118 0.00118 -1.04709 D3 1.04594 0.00000 0.00000 0.00115 0.00115 1.04709 D4 1.04651 0.00000 0.00000 0.00118 0.00118 1.04770 D5 3.14100 0.00000 0.00000 0.00120 0.00120 -3.14099 D6 -1.04798 0.00000 0.00000 0.00118 0.00118 -1.04680 D7 -1.04883 0.00000 0.00000 0.00113 0.00113 -1.04770 D8 1.04565 0.00000 0.00000 0.00115 0.00115 1.04680 D9 3.13986 0.00000 0.00000 0.00113 0.00113 3.14099 D10 1.04721 0.00000 0.00000 0.00023 0.00023 1.04745 D11 3.14139 0.00000 0.00000 0.00022 0.00022 -3.14158 D12 -1.04762 0.00000 0.00000 0.00021 0.00021 -1.04742 D13 -3.14100 0.00000 0.00000 0.00027 0.00027 -3.14073 D14 -1.04682 0.00000 0.00000 0.00026 0.00026 -1.04657 D15 1.04735 0.00000 0.00000 0.00025 0.00025 1.04760 D16 -1.04775 0.00000 0.00000 0.00018 0.00018 -1.04757 D17 1.04642 0.00000 0.00000 0.00017 0.00017 1.04659 D18 3.14060 0.00000 0.00000 0.00016 0.00016 3.14076 D19 -3.14046 0.00000 0.00000 0.00222 0.00222 -3.13823 D20 -1.04625 0.00000 0.00000 0.00222 0.00222 -1.04403 D21 1.04866 0.00000 0.00000 0.00226 0.00226 1.05093 D22 1.04843 0.00000 0.00000 0.00221 0.00221 1.05064 D23 -3.14055 0.00000 0.00000 0.00221 0.00221 -3.13835 D24 -1.04564 0.00000 0.00000 0.00225 0.00225 -1.04339 D25 -1.04444 0.00000 0.00000 0.00232 0.00232 -1.04212 D26 1.04976 0.00000 0.00000 0.00232 0.00232 1.05208 D27 -3.13851 0.00001 0.00000 0.00236 0.00236 -3.13615 D28 1.04595 0.00000 0.00000 -0.00192 -0.00192 1.04403 D29 3.14016 0.00000 0.00000 -0.00193 -0.00193 3.13824 D30 -1.04896 0.00000 0.00000 -0.00197 -0.00197 -1.05093 D31 3.14025 0.00000 0.00000 -0.00191 -0.00191 3.13834 D32 -1.04873 0.00000 0.00000 -0.00191 -0.00191 -1.05064 D33 1.04534 0.00000 0.00000 -0.00195 -0.00195 1.04338 D34 -1.05006 0.00000 0.00000 -0.00201 -0.00201 -1.05208 D35 1.04414 0.00000 0.00000 -0.00202 -0.00202 1.04212 D36 3.13821 -0.00001 0.00000 -0.00206 -0.00206 3.13615 Item Value Threshold Converged? 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 7 minutes 12.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:26:40 2014.