Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102213/Gau-20091.inp" -scrdir="/home/scan-user-1/run/102213/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20092. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293374.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- P(CH3)4+ optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.0318 -1.22949 0. H -2.38848 -1.73558 0.87267 H -2.38846 -0.22068 0.00196 H -2.38848 -1.73219 -0.87463 C 0.02154 -0.50355 -1.2574 H -0.33542 0.50515 -1.25759 H 1.09154 -0.50324 -1.25722 H -0.33483 -1.00817 -2.13106 C 0.02154 -0.50355 1.2574 H -0.33534 -1.0078 2.13106 H 1.09154 -0.50379 1.25753 H -0.33491 0.50533 1.25728 C 0.02151 -2.68144 0. H -0.33532 -3.1859 -0.87355 H 1.09151 -2.68145 -0.0002 H -0.335 -3.18578 0.87375 P -0.4918 -1.22951 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4713 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9887 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031803 -1.229489 0.000000 2 1 0 -2.388476 -1.735581 0.872672 3 1 0 -2.388457 -0.220681 0.001956 4 1 0 -2.388476 -1.732193 -0.874628 5 6 0 0.021539 -0.503552 -1.257405 6 1 0 -0.335423 0.505149 -1.257594 7 1 0 1.091539 -0.503239 -1.257216 8 1 0 -0.334826 -1.008168 -2.131056 9 6 0 0.021539 -0.503552 1.257405 10 1 0 -0.335343 -1.007803 2.131056 11 1 0 1.091539 -0.503786 1.257532 12 1 0 -0.334907 0.505332 1.257278 13 6 0 0.021512 -2.681440 0.000000 14 1 0 -0.335322 -3.185896 -0.873552 15 1 0 1.091512 -2.681453 -0.000198 16 1 0 -0.334999 -3.185782 0.873750 17 15 0 -0.491803 -1.229508 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444313 2.733878 2.732078 0.000000 6 H 2.732804 3.711324 2.515600 3.060619 1.070000 7 H 3.444314 4.262111 3.711567 3.710419 1.070000 8 H 2.733151 3.710659 3.063867 2.514021 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515660 3.060704 3.711365 3.444314 11 H 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444313 2.733878 2.514809 14 H 2.732886 3.060744 3.711385 2.515690 2.733068 15 H 3.444314 3.710376 4.262111 3.711609 2.732886 16 H 2.733069 2.513932 3.710598 3.063742 3.444314 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733152 2.732804 3.444315 0.000000 10 H 3.711061 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514749 3.710990 1.070000 1.747303 12 H 2.514871 3.061804 3.710996 1.070000 1.747303 13 C 3.444314 2.733150 2.732804 2.514809 2.733094 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 3.711014 2.514898 3.061843 2.733068 3.062558 16 H 4.262112 3.711073 3.710911 2.732886 2.514838 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061927 3.710986 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 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 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609663 1.414176 -0.004051 2 1 0 1.209795 1.541343 -0.880733 3 1 0 -0.175512 2.141081 -0.000784 4 1 0 1.218302 1.542682 0.866549 5 6 0 -0.861494 -0.183991 1.263161 6 1 0 -1.646433 0.543155 1.268571 7 1 0 -1.285391 -1.166438 1.265789 8 1 0 -0.251226 -0.056525 2.132774 9 6 0 -0.878217 -0.183985 -1.251593 10 1 0 -0.279698 -0.055898 -2.129243 11 1 0 -1.301611 -1.166650 -1.248907 12 1 0 -1.663529 0.542758 -1.246242 13 6 0 1.130047 -1.046201 -0.007517 14 1 0 1.740353 -0.918241 0.861997 15 1 0 0.706451 -2.028777 -0.004504 16 1 0 1.728501 -0.918489 -0.885266 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471191156 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 9.51D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-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) = -500.625341674 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76736 -4.92661 -4.92661 -4.92661 -1.09642 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03226 -0.03225 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04890 Alpha virt. eigenvalues -- 0.14086 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34495 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49731 0.49732 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15484 Alpha virt. eigenvalues -- 1.23951 1.23951 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50145 2.50145 2.50145 2.52014 2.68217 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00676 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37820 4.37820 4.37820 4.39352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121773 0.380901 0.380901 0.380900 -0.075334 -0.007331 2 H 0.380901 0.474705 -0.010419 -0.010419 0.005104 0.000108 3 H 0.380901 -0.010419 0.474707 -0.010419 -0.007330 0.000898 4 H 0.380900 -0.010419 -0.010419 0.474705 -0.007340 -0.000404 5 C -0.075334 0.005104 -0.007330 -0.007340 5.121784 0.380891 6 H -0.007331 0.000108 0.000898 -0.000404 0.380891 0.474695 7 H 0.005104 -0.000137 0.000107 0.000109 0.380900 -0.010418 8 H -0.007340 0.000108 -0.000398 0.000904 0.380910 -0.010419 9 C -0.075335 -0.007330 -0.007341 0.005104 -0.075335 -0.007337 10 H -0.007330 0.000898 -0.000404 0.000108 0.005104 0.000108 11 H 0.005104 0.000107 0.000109 -0.000137 -0.007340 -0.000400 12 H -0.007341 -0.000398 0.000904 0.000108 -0.007334 0.000901 13 C -0.075334 -0.007341 0.005104 -0.007330 -0.075336 0.005104 14 H -0.007330 -0.000404 0.000108 0.000898 -0.007338 0.000108 15 H 0.005104 0.000109 -0.000137 0.000107 -0.007331 0.000108 16 H -0.007341 0.000904 0.000108 -0.000398 0.005104 -0.000137 17 P 0.422695 -0.024387 -0.024386 -0.024385 0.422695 -0.024371 7 8 9 10 11 12 1 C 0.005104 -0.007340 -0.075335 -0.007330 0.005104 -0.007341 2 H -0.000137 0.000108 -0.007330 0.000898 0.000107 -0.000398 3 H 0.000107 -0.000398 -0.007341 -0.000404 0.000109 0.000904 4 H 0.000109 0.000904 0.005104 0.000108 -0.000137 0.000108 5 C 0.380900 0.380910 -0.075335 0.005104 -0.007340 -0.007334 6 H -0.010418 -0.010419 -0.007337 0.000108 -0.000400 0.000901 7 H 0.474705 -0.010419 -0.007331 0.000108 0.000901 -0.000402 8 H -0.010419 0.474711 0.005104 -0.000137 0.000108 0.000108 9 C -0.007331 0.005104 5.121784 0.380891 0.380901 0.380908 10 H 0.000108 -0.000137 0.380891 0.474698 -0.010419 -0.010418 11 H 0.000901 0.000108 0.380901 -0.010419 0.474706 -0.010419 12 H -0.000402 0.000108 0.380908 -0.010418 -0.010419 0.474706 13 C -0.007339 -0.007334 -0.075333 -0.007337 -0.007331 0.005104 14 H -0.000400 0.000901 0.005104 0.000108 0.000108 -0.000137 15 H 0.000900 -0.000402 -0.007341 -0.000400 0.000901 0.000108 16 H 0.000108 0.000108 -0.007333 0.000901 -0.000401 0.000108 17 P -0.024387 -0.024400 0.422696 -0.024375 -0.024389 -0.024394 13 14 15 16 17 1 C -0.075334 -0.007330 0.005104 -0.007341 0.422695 2 H -0.007341 -0.000404 0.000109 0.000904 -0.024387 3 H 0.005104 0.000108 -0.000137 0.000108 -0.024386 4 H -0.007330 0.000898 0.000107 -0.000398 -0.024385 5 C -0.075336 -0.007338 -0.007331 0.005104 0.422695 6 H 0.005104 0.000108 0.000108 -0.000137 -0.024371 7 H -0.007339 -0.000400 0.000900 0.000108 -0.024387 8 H -0.007334 0.000901 -0.000402 0.000108 -0.024400 9 C -0.075333 0.005104 -0.007341 -0.007333 0.422696 10 H -0.007337 0.000108 -0.000400 0.000901 -0.024375 11 H -0.007331 0.000108 0.000901 -0.000401 -0.024389 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024394 13 C 5.121741 0.380894 0.380902 0.380912 0.422689 14 H 0.380894 0.474709 -0.010420 -0.010420 -0.024376 15 H 0.380902 -0.010420 0.474710 -0.010420 -0.024383 16 H 0.380912 -0.010420 -0.010420 0.474721 -0.024400 17 P 0.422689 -0.024376 -0.024383 -0.024400 13.246664 Mulliken charges: 1 1 C -0.432467 2 H 0.197889 3 H 0.197888 4 H 0.197890 5 C -0.432475 6 H 0.197896 7 H 0.197892 8 H 0.197886 9 C -0.432477 10 H 0.197896 11 H 0.197891 12 H 0.197887 13 C -0.432435 14 H 0.197886 15 H 0.197883 16 H 0.197878 17 P 0.355191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161200 5 C 0.161198 9 C 0.161198 13 C 0.161212 17 P 0.355191 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8598 ZZ= -31.8598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1477 YYY= -0.6979 ZZZ= -0.0187 XYY= -1.0021 XXY= 0.4550 XXZ= 0.0128 XZZ= 1.1494 YZZ= 0.2431 YYZ= 0.0059 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1353 YYYY= -186.1311 ZZZZ= -186.6565 XXXY= -2.4875 XXXZ= 0.0656 YYYX= 1.1586 YYYZ= -0.0106 ZZZX= -0.0343 ZZZY= -0.0193 XXYY= -60.8372 XXZZ= -60.3115 YYZZ= -66.3160 XXYZ= 0.0299 YYXZ= -0.0312 ZZXY= 1.3291 N-N= 3.004471191156D+02 E-N=-1.770961503063D+03 KE= 5.008178122922D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.194263154 0.000000748 0.000000026 2 1 -0.014673458 -0.006496407 0.011224910 3 1 -0.014667073 0.012972361 0.000012322 4 1 -0.014673068 -0.006474687 -0.011237532 5 6 0.064749199 0.091590587 -0.158611104 6 1 -0.001228059 0.017724023 -0.008241621 7 1 0.017119316 0.004763548 -0.008235636 8 1 -0.001218038 -0.001730587 -0.019465891 9 6 0.064749579 0.091586972 0.158620085 10 1 -0.001225875 -0.001727196 0.019469261 11 1 0.017118535 0.004753940 0.008241234 12 1 -0.001220760 0.017721580 0.008235934 13 6 0.064757853 -0.183129717 -0.000005687 14 1 -0.001228591 -0.015987516 -0.011228638 15 1 0.017111325 -0.009502243 -0.000005051 16 1 -0.001220683 -0.015984589 0.011230905 17 15 0.000012950 -0.000080817 -0.000003517 ------------------------------------------------------------------- Cartesian Forces: Max 0.194263154 RMS 0.055226612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238292086 RMS 0.053285770 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 --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60685692D-01 EMin= 4.60355374D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07365145 RMS(Int)= 0.00007498 Iteration 2 RMS(Cart)= 0.00006004 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R5 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R6 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R7 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R8 2.91018 0.23829 0.00000 0.14451 0.14451 3.05469 R9 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R12 2.91018 0.23829 0.00000 0.14452 0.14452 3.05469 R13 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R15 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R16 2.91018 0.23823 0.00000 0.14448 0.14448 3.05466 A1 1.91063 -0.00961 0.00000 -0.01259 -0.01268 1.89796 A2 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A3 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A4 1.91063 -0.00961 0.00000 -0.01259 -0.01268 1.89796 A5 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A6 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A7 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A8 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A9 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A10 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A11 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A12 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A13 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A14 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A15 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A16 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A17 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A18 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A19 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A20 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A21 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A22 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A23 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A24 1.91063 0.00961 0.00000 0.01259 0.01250 1.92314 A25 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91063 A27 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D2 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D3 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D4 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 D5 1.04526 0.00000 0.00000 0.00001 0.00001 1.04527 D6 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D7 1.04526 0.00001 0.00000 0.00002 0.00002 1.04527 D8 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D9 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D10 1.04682 -0.00001 0.00000 -0.00001 -0.00001 1.04682 D11 -1.04757 0.00000 0.00000 0.00001 0.00001 -1.04757 D12 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D13 3.14122 -0.00001 0.00000 -0.00001 -0.00001 3.14121 D14 1.04682 0.00000 0.00000 0.00001 0.00001 1.04683 D15 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D16 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D17 3.14122 0.00000 0.00000 0.00001 0.00001 3.14122 D18 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D19 1.04694 0.00000 0.00000 0.00001 0.00001 1.04695 D20 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D21 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D22 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D23 -1.04745 0.00000 0.00000 -0.00001 -0.00001 -1.04746 D24 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D25 -1.04745 0.00001 0.00000 0.00001 0.00001 -1.04744 D26 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D29 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D30 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D31 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D32 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D33 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D34 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D35 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D36 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 Item Value Threshold Converged? Maximum Force 0.238292 0.000450 NO RMS Force 0.053286 0.000300 NO Maximum Displacement 0.173466 0.001800 NO RMS Displacement 0.073658 0.001200 NO Predicted change in Energy=-1.158212D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108270 -1.229492 0.000001 2 1 0 -2.480270 -1.737002 0.875154 3 1 0 -2.480221 -0.217813 0.001949 4 1 0 -2.480270 -1.733628 -0.877100 5 6 0 0.047028 -0.467509 -1.319844 6 1 0 -0.306180 0.550797 -1.331716 7 1 0 1.124833 -0.460444 -1.331343 8 1 0 -0.305578 -0.966811 -2.207655 9 6 0 0.047027 -0.467509 1.319846 10 1 0 -0.306099 -0.966447 2.207657 11 1 0 1.124831 -0.460994 1.331665 12 1 0 -0.305664 0.550977 1.331400 13 6 0 0.047005 -2.753535 -0.000002 14 1 0 -0.306081 -3.272898 -0.876034 15 1 0 1.124805 -2.767026 -0.000204 16 1 0 -0.305751 -3.272787 0.876227 17 15 0 -0.491800 -1.229521 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077888 0.000000 3 H 1.077890 1.752262 0.000000 4 H 1.077888 1.752257 1.752262 0.000000 5 C 2.639681 3.580065 2.862948 2.861174 0.000000 6 H 2.861892 3.851099 2.663809 3.186211 1.077889 7 H 3.580065 4.415314 3.851357 3.850208 1.077889 8 H 2.862244 3.850479 3.189422 2.662267 1.077887 9 C 2.639681 2.862969 2.861151 3.580064 2.639690 10 H 2.861951 2.663896 3.186285 3.851145 3.580070 11 H 3.580065 3.851410 3.850154 4.415314 2.862202 12 H 2.862182 3.189345 2.662175 3.850429 2.861957 13 C 2.639680 2.861180 3.580050 2.862975 2.639677 14 H 2.861963 3.186336 3.851141 2.663917 2.862143 15 H 3.580053 3.850164 4.415280 3.851418 2.861963 16 H 2.862150 2.662174 3.850396 3.189310 3.580051 17 P 1.616470 2.231018 2.231003 2.231018 1.616473 6 7 8 9 10 6 H 0.000000 7 H 1.752257 0.000000 8 H 1.752256 1.752257 0.000000 9 C 2.862252 2.861909 3.580069 0.000000 10 H 3.850869 3.850731 4.415312 1.077889 0.000000 11 H 3.188277 2.663008 3.850806 1.077889 1.752257 12 H 2.663116 3.187396 3.850790 1.077886 1.752256 13 C 3.580057 2.862245 2.861892 2.639680 2.862189 14 H 3.850752 3.188216 2.662941 3.580054 3.850828 15 H 3.850791 2.663129 3.187414 2.862152 3.188138 16 H 4.415293 3.850872 3.850695 2.861963 2.663065 17 P 2.231021 2.231022 2.231016 1.616475 2.231019 11 12 13 14 15 11 H 0.000000 12 H 1.752256 0.000000 13 C 2.861956 3.580056 0.000000 14 H 3.850747 4.415290 1.077887 0.000000 15 H 2.663017 3.850786 1.077884 1.752261 0.000000 16 H 3.187503 3.850760 1.077886 1.752261 1.752260 17 P 2.231023 2.231019 1.616455 2.230991 2.230994 16 17 16 H 0.000000 17 P 2.230992 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120141 1.610971 -0.057491 2 1 0 -0.980337 1.899313 -0.639527 3 1 0 -0.224980 2.011896 0.937554 4 1 0 0.761952 2.033863 -0.510170 5 6 0 1.295889 -0.412839 0.873620 6 1 0 1.205693 -0.029334 1.876931 7 1 0 1.386903 -1.485884 0.919836 8 1 0 2.189714 -0.008309 0.427220 9 6 0 -1.329167 -0.615379 0.683817 10 1 0 -2.201185 -0.346561 0.110087 11 1 0 -1.261300 -1.690229 0.727808 12 1 0 -1.442633 -0.234181 1.685641 13 6 0 0.153418 -0.582752 -1.499939 14 1 0 1.036986 -0.179250 -1.967201 15 1 0 0.234726 -1.657276 -1.475027 16 1 0 -0.705544 -0.314025 -2.093073 17 15 0 0.000001 -0.000002 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0840203 4.0840034 4.0839932 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4803440314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.41D-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= 0.000000 0.000000 0.000000 Rot= 0.716003 -0.100442 -0.671468 -0.162422 Ang= -88.55 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.737347775 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.111780264 -0.000001914 0.000000015 2 1 -0.008872284 -0.004496186 0.007773237 3 1 -0.008880757 0.008975897 0.000008766 4 1 -0.008880889 -0.004481685 -0.007783081 5 6 0.037263271 0.052695144 -0.091265994 6 1 -0.001274790 0.011671789 -0.004659503 7 1 0.011427671 0.002694076 -0.004653627 8 1 -0.001270405 -0.001805224 -0.012431877 9 6 0.037259384 0.052689979 0.091271798 10 1 -0.001275311 -0.001802064 0.012433156 11 1 0.011425158 0.002685794 0.004657048 12 1 -0.001270439 0.011672181 0.004655482 13 6 0.037265181 -0.105396800 -0.000001469 14 1 -0.001274741 -0.009868112 -0.007777941 15 1 0.011425265 -0.005379218 -0.000001189 16 1 -0.001269060 -0.009876903 0.007778971 17 15 -0.000016991 0.000023246 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.111780264 RMS 0.031899273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138438626 RMS 0.031017572 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10803226 RMS(Int)= 0.01970691 Iteration 2 RMS(Cart)= 0.03938433 RMS(Int)= 0.00024898 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R2 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R3 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R4 3.05469 0.13841 0.28901 0.00000 0.28901 3.34370 R5 2.03691 0.01150 0.02982 0.00000 0.02982 2.06673 R6 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R7 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R8 3.05469 0.13842 0.28903 0.00000 0.28903 3.34372 R9 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R10 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R11 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R12 3.05469 0.13842 0.28903 0.00000 0.28903 3.34373 R13 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R14 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R15 2.03691 0.01150 0.02980 0.00000 0.02980 2.06671 R16 3.05466 0.13844 0.28896 0.00000 0.28896 3.34362 A1 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87216 A2 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A3 1.92315 0.00518 0.02504 0.00000 0.02456 1.94772 A4 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87216 A5 1.92313 0.00520 0.02500 0.00000 0.02452 1.94765 A6 1.92315 0.00520 0.02504 0.00000 0.02456 1.94772 A7 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A8 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87214 A9 1.92315 0.00520 0.02504 0.00000 0.02456 1.94771 A10 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A11 1.92315 0.00519 0.02504 0.00000 0.02456 1.94772 A12 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A13 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A14 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A15 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A16 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A17 1.92315 0.00519 0.02504 0.00000 0.02456 1.94772 A18 1.92315 0.00520 0.02503 0.00000 0.02456 1.94771 A19 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A20 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A21 1.92313 0.00519 0.02500 0.00000 0.02453 1.94766 A22 1.89796 -0.00534 -0.02534 0.00000 -0.02578 1.87218 A23 1.92314 0.00519 0.02502 0.00000 0.02454 1.94768 A24 1.92314 0.00521 0.02501 0.00000 0.02453 1.94767 A25 1.91063 0.00001 -0.00001 0.00000 -0.00001 1.91062 A26 1.91063 0.00000 -0.00002 0.00000 -0.00002 1.91061 A27 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 D1 3.13967 0.00001 0.00004 0.00000 0.00004 3.13972 D2 -1.04912 0.00001 0.00002 0.00000 0.00002 -1.04910 D3 1.04528 0.00001 0.00003 0.00000 0.00004 1.04531 D4 -1.04912 0.00000 0.00004 0.00000 0.00004 -1.04908 D5 1.04527 0.00000 0.00002 0.00000 0.00002 1.04529 D6 3.13967 0.00000 0.00003 0.00000 0.00003 3.13970 D7 1.04527 0.00001 0.00003 0.00000 0.00003 1.04531 D8 3.13966 0.00001 0.00001 0.00000 0.00001 3.13967 D9 -1.04912 0.00001 0.00002 0.00000 0.00002 -1.04910 D10 1.04682 0.00000 -0.00002 0.00000 -0.00002 1.04680 D11 -1.04757 0.00000 0.00001 0.00000 0.00001 -1.04756 D12 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D13 3.14121 0.00000 -0.00002 0.00000 -0.00002 3.14120 D14 1.04683 0.00000 0.00001 0.00000 0.00001 1.04684 D15 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D16 -1.04758 0.00000 -0.00002 0.00000 -0.00002 -1.04759 D17 3.14122 0.00000 0.00001 0.00000 0.00001 3.14124 D18 1.04682 0.00000 0.00000 0.00000 0.00000 1.04683 D19 1.04695 0.00000 0.00001 0.00000 0.00001 1.04696 D20 3.14133 0.00000 -0.00001 0.00000 -0.00001 3.14132 D21 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04746 D22 3.14135 0.00000 0.00001 0.00000 0.00001 3.14136 D23 -1.04746 0.00000 -0.00001 0.00000 -0.00001 -1.04747 D24 1.04694 0.00000 -0.00001 0.00000 -0.00001 1.04694 D25 -1.04744 0.00000 0.00002 0.00000 0.00002 -1.04743 D26 1.04694 0.00000 -0.00001 0.00000 -0.00001 1.04693 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D29 -1.04740 0.00000 0.00000 0.00000 0.00000 -1.04740 D30 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14138 D31 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14139 D32 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D33 -1.04740 0.00000 -0.00001 0.00000 -0.00001 -1.04741 D34 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D35 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D36 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 Item Value Threshold Converged? Maximum Force 0.138439 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346728 0.001800 NO RMS Displacement 0.147237 0.001200 NO Predicted change in Energy=-4.724178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261203 -1.229498 0.000002 2 1 0 -2.663751 -1.739596 0.879694 3 1 0 -2.663641 -0.212566 0.001933 4 1 0 -2.663750 -1.736252 -0.881620 5 6 0 0.098006 -0.395424 -1.444722 6 1 0 -0.247498 0.641633 -1.480015 7 1 0 1.190921 -0.374822 -1.479652 8 1 0 -0.246888 -0.883819 -2.360480 9 6 0 0.098002 -0.395425 1.444729 10 1 0 -0.247417 -0.883456 2.360490 11 1 0 1.190917 -0.375377 1.479985 12 1 0 -0.246984 0.641808 1.479698 13 6 0 0.097991 -2.897724 -0.000007 14 1 0 -0.247401 -3.446723 -0.880575 15 1 0 1.190893 -2.938237 -0.000216 16 1 0 -0.247059 -3.446617 0.880756 17 15 0 -0.491793 -1.229548 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093665 0.000000 3 H 1.093669 1.761331 0.000000 4 H 1.093664 1.761317 1.761331 0.000000 5 C 2.889424 3.851883 3.122970 3.121250 0.000000 6 H 3.121952 4.132403 2.960333 3.442483 1.093666 7 H 3.851883 4.720976 4.132683 4.131540 1.093668 8 H 3.122312 4.131865 3.445616 2.958867 1.093661 9 C 2.889422 3.123034 3.121181 3.851882 2.889451 10 H 3.122016 2.960474 3.442532 4.132457 3.851900 11 H 3.851882 4.132784 4.131436 4.720975 3.122301 12 H 3.122237 3.445555 2.958712 4.131797 3.122035 13 C 2.889424 3.121274 3.851843 3.123055 2.889413 14 H 3.122003 3.442612 4.132410 2.960482 3.122178 15 H 3.851851 4.131496 4.720882 4.132785 3.122003 16 H 3.122198 2.958770 4.131742 3.445535 3.851844 17 P 1.769409 2.398209 2.398162 2.398207 1.769420 6 7 8 9 10 6 H 0.000000 7 H 1.761315 0.000000 8 H 1.761313 1.761316 0.000000 9 C 3.122337 3.122002 3.851895 0.000000 10 H 4.132236 4.132096 4.720971 1.093667 0.000000 11 H 3.444553 2.959636 4.132187 1.093666 1.761317 12 H 2.959714 3.443670 4.132131 1.093659 1.761313 13 C 3.851861 3.122320 3.121953 2.889423 3.122264 14 H 4.132068 3.444450 2.959493 3.851851 4.132171 15 H 4.132100 2.959701 3.443646 3.122207 3.444386 16 H 4.720914 4.132220 4.132015 3.122004 2.959630 17 P 2.398217 2.398219 2.398203 1.769424 2.398210 11 12 13 14 15 11 H 0.000000 12 H 1.761313 0.000000 13 C 3.122034 3.851860 0.000000 14 H 4.132089 4.720908 1.093661 0.000000 15 H 2.959602 4.132114 1.093653 1.761328 0.000000 16 H 3.443743 4.132064 1.093657 1.761331 1.761326 17 P 2.398223 2.398210 1.769366 2.398125 2.398135 16 17 16 H 0.000000 17 P 2.398129 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163306 1.737267 -0.293292 2 1 0 -1.026412 1.959089 -0.927284 3 1 0 -0.294728 2.292345 0.639837 4 1 0 0.719769 2.145981 -0.792524 5 6 0 1.411233 -0.294866 1.025811 6 1 0 1.320148 0.211420 1.990946 7 1 0 1.544865 -1.360989 1.229851 8 1 0 2.331811 0.063745 0.556737 9 6 0 -1.453891 -0.600597 0.810130 10 1 0 -2.349494 -0.435208 0.204616 11 1 0 -1.389803 -1.674233 1.008386 12 1 0 -1.614615 -0.102227 1.770279 13 6 0 0.205960 -0.841796 -1.542630 14 1 0 1.097102 -0.495965 -2.074007 15 1 0 0.310713 -1.921205 -1.401281 16 1 0 -0.649378 -0.682651 -2.205319 17 15 0 0.000003 -0.000010 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4484042 3.4483655 3.4483434 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4194994764 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.81D-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= 0.997807 0.065043 0.007355 -0.009812 Ang= 7.59 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.822929421 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025296848 0.000001897 -0.000000513 2 1 0.002171975 -0.000695792 0.001209666 3 1 0.002167021 0.001391719 -0.000000829 4 1 0.002169751 -0.000697950 -0.001208865 5 6 0.008434794 0.011932439 -0.020652885 6 1 -0.001380992 0.000141551 0.002176154 7 1 0.000590928 -0.001257854 0.002179923 8 1 -0.001382105 -0.001954195 0.000965818 9 6 0.008436100 0.011910806 0.020654857 10 1 -0.001381672 -0.001957235 -0.000969540 11 1 0.000591472 -0.001258203 -0.002176649 12 1 -0.001385253 0.000141817 -0.002178076 13 6 0.008432580 -0.023864498 -0.000017506 14 1 -0.001381013 0.001809795 -0.001208646 15 1 0.000601259 0.002504574 -0.000001499 16 1 -0.001379904 0.001805983 0.001211967 17 15 -0.000008094 0.000045146 0.000016623 ------------------------------------------------------------------- Cartesian Forces: Max 0.025296848 RMS 0.007195032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018820315 RMS 0.004372431 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16450 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.41175 0.64821 0.64821 0.64821 RFO step: Lambda=-1.75657621D-03 EMin= 4.60355374D-02 Quartic linear search produced a step of 0.22329. Iteration 1 RMS(Cart)= 0.02494293 RMS(Int)= 0.00013996 Iteration 2 RMS(Cart)= 0.00013270 RMS(Int)= 0.00008748 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R2 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R3 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R4 3.34370 0.01879 0.06453 0.00853 0.07307 3.41676 R5 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R6 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R7 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R8 3.34372 0.01878 0.06454 0.00852 0.07306 3.41678 R9 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R10 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R11 2.06672 0.00050 0.00666 -0.00191 0.00474 2.07146 R12 3.34373 0.01877 0.06454 0.00850 0.07304 3.41676 R13 2.06672 0.00050 0.00666 -0.00192 0.00473 2.07145 R14 2.06671 0.00051 0.00665 -0.00189 0.00476 2.07146 R15 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R16 3.34362 0.01882 0.06452 0.00858 0.07310 3.41672 A1 1.87216 0.00261 -0.00576 0.02119 0.01527 1.88744 A2 1.87215 0.00261 -0.00576 0.02121 0.01529 1.88744 A3 1.94772 -0.00243 0.00549 -0.01973 -0.01441 1.93330 A4 1.87216 0.00261 -0.00576 0.02119 0.01527 1.88744 A5 1.94765 -0.00242 0.00548 -0.01969 -0.01438 1.93328 A6 1.94772 -0.00243 0.00548 -0.01973 -0.01441 1.93330 A7 1.87214 0.00261 -0.00576 0.02123 0.01531 1.88745 A8 1.87214 0.00261 -0.00576 0.02122 0.01529 1.88744 A9 1.94771 -0.00242 0.00548 -0.01970 -0.01438 1.93333 A10 1.87215 0.00261 -0.00576 0.02122 0.01530 1.88744 A11 1.94772 -0.00243 0.00548 -0.01978 -0.01447 1.93325 A12 1.94770 -0.00243 0.00548 -0.01973 -0.01442 1.93328 A13 1.87214 0.00261 -0.00576 0.02123 0.01531 1.88745 A14 1.87215 0.00261 -0.00576 0.02123 0.01531 1.88746 A15 1.94770 -0.00243 0.00548 -0.01974 -0.01442 1.93328 A16 1.87215 0.00261 -0.00576 0.02124 0.01532 1.88746 A17 1.94772 -0.00243 0.00548 -0.01972 -0.01440 1.93331 A18 1.94771 -0.00243 0.00548 -0.01979 -0.01447 1.93324 A19 1.87218 0.00260 -0.00576 0.02118 0.01527 1.88745 A20 1.87218 0.00260 -0.00576 0.02118 0.01526 1.88745 A21 1.94766 -0.00242 0.00548 -0.01969 -0.01438 1.93329 A22 1.87218 0.00260 -0.00576 0.02117 0.01525 1.88744 A23 1.94768 -0.00242 0.00548 -0.01968 -0.01436 1.93332 A24 1.94767 -0.00242 0.00548 -0.01973 -0.01442 1.93325 A25 1.91062 0.00000 0.00000 0.00002 0.00001 1.91063 A26 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A27 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A28 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91062 A29 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 A30 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 D1 3.13972 0.00000 0.00001 0.00005 0.00006 3.13978 D2 -1.04910 0.00000 0.00001 0.00007 0.00007 -1.04903 D3 1.04531 0.00000 0.00001 0.00009 0.00010 1.04541 D4 -1.04908 0.00000 0.00001 0.00006 0.00007 -1.04901 D5 1.04529 0.00000 0.00000 0.00007 0.00007 1.04536 D6 3.13970 0.00000 0.00001 0.00009 0.00010 3.13980 D7 1.04531 0.00000 0.00001 0.00006 0.00007 1.04538 D8 3.13967 0.00000 0.00000 0.00007 0.00008 3.13975 D9 -1.04910 0.00001 0.00001 0.00010 0.00010 -1.04900 D10 1.04680 0.00000 0.00000 0.00003 0.00002 1.04682 D11 -1.04756 0.00000 0.00000 0.00001 0.00001 -1.04755 D12 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D13 3.14120 0.00000 0.00000 0.00003 0.00003 3.14123 D14 1.04684 0.00000 0.00000 0.00001 0.00001 1.04686 D15 -1.04757 0.00000 0.00000 0.00001 0.00001 -1.04756 D16 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D17 3.14124 0.00000 0.00000 -0.00002 -0.00002 3.14122 D18 1.04683 0.00000 0.00000 -0.00002 -0.00002 1.04680 D19 1.04696 0.00000 0.00000 -0.00001 -0.00001 1.04696 D20 3.14132 0.00000 0.00000 0.00002 0.00001 3.14133 D21 -1.04746 0.00000 0.00000 -0.00001 -0.00001 -1.04747 D22 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D23 -1.04747 0.00000 0.00000 0.00004 0.00003 -1.04744 D24 1.04694 0.00000 0.00000 0.00001 0.00001 1.04694 D25 -1.04743 0.00000 0.00000 0.00001 0.00001 -1.04742 D26 1.04693 0.00000 0.00000 0.00003 0.00003 1.04696 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04699 0.00000 0.00000 -0.00004 -0.00004 1.04695 D29 -1.04740 0.00000 0.00000 -0.00003 -0.00004 -1.04744 D30 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14136 D31 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14137 D32 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D33 -1.04741 0.00000 0.00000 0.00001 0.00000 -1.04740 D34 -1.04739 0.00000 0.00000 -0.00003 -0.00003 -1.04742 D35 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D36 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04698 Item Value Threshold Converged? Maximum Force 0.018820 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.073072 0.001800 NO RMS Displacement 0.024842 0.001200 NO Predicted change in Energy=-1.885300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299871 -1.229490 0.000020 2 1 0 -2.688603 -1.743565 0.886699 3 1 0 -2.688545 -0.204542 0.001895 4 1 0 -2.688605 -1.740317 -0.888534 5 6 0 0.110903 -0.377180 -1.476269 6 1 0 -0.242959 0.660075 -1.497995 7 1 0 1.206792 -0.364479 -1.497555 8 1 0 -0.242373 -0.877452 -2.385395 9 6 0 0.110891 -0.377188 1.476299 10 1 0 -0.242921 -0.877094 2.385417 11 1 0 1.206778 -0.364970 1.497951 12 1 0 -0.242531 0.660225 1.497632 13 6 0 0.110880 -2.934175 -0.000044 14 1 0 -0.242922 -3.471511 -0.887552 15 1 0 1.206769 -2.959047 -0.000272 16 1 0 -0.242540 -3.471406 0.887688 17 15 0 -0.491797 -1.229527 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096168 0.000000 3 H 1.096171 1.775238 0.000000 4 H 1.096169 1.775236 1.775238 0.000000 5 C 2.952574 3.909969 3.170439 3.168726 0.000000 6 H 3.169446 4.176771 2.996351 3.480590 1.096170 7 H 3.909944 4.770812 4.177030 4.175878 1.096169 8 H 3.169768 4.176217 3.483636 2.994859 1.096169 9 C 2.952556 3.170454 3.168677 3.909953 2.952568 10 H 3.169439 2.996379 3.480601 4.176755 3.909952 11 H 3.909959 4.177097 4.175819 4.770838 3.169713 12 H 3.169623 3.483491 2.994668 4.176083 3.169418 13 C 2.952570 3.168748 3.909946 3.170462 2.952535 14 H 3.169461 3.480677 4.176754 2.996398 3.169648 15 H 3.909973 4.175887 4.770826 4.177111 3.169468 16 H 3.169662 2.994772 4.176120 3.483515 3.909918 17 P 1.808074 2.424128 2.424108 2.424127 1.808081 6 7 8 9 10 6 H 0.000000 7 H 1.775243 0.000000 8 H 1.775238 1.775241 0.000000 9 C 3.169787 3.169380 3.909954 0.000000 10 H 4.176575 4.176352 4.770812 1.096168 0.000000 11 H 3.482549 2.995507 4.176488 1.096169 1.775244 12 H 2.995627 3.481623 4.176404 1.096169 1.775250 13 C 3.909948 3.169685 3.169352 2.952587 3.169728 14 H 4.176439 3.482445 2.995442 3.909963 4.176520 15 H 4.176474 2.995604 3.481647 3.169733 3.482476 16 H 4.770810 4.176476 4.176323 3.169474 2.995604 17 P 2.424159 2.424093 2.424118 1.808073 2.424106 11 12 13 14 15 11 H 0.000000 12 H 1.775253 0.000000 13 C 3.169510 3.909941 0.000000 14 H 4.176464 4.770780 1.096164 0.000000 15 H 2.995648 4.176520 1.096172 1.775243 0.000000 16 H 3.481793 4.176411 1.096171 1.775240 1.775241 17 P 2.424134 2.424077 1.808050 2.424089 2.424122 16 17 16 H 0.000000 17 P 2.424071 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026799 1.375304 0.568632 2 1 0 -1.597961 1.803809 -0.263078 3 1 0 -1.736933 1.039929 1.333369 4 1 0 -0.407758 2.169181 1.002379 5 6 0 0.927379 -0.677377 1.396508 6 1 0 0.246997 -1.041921 2.174824 7 1 0 1.557959 -1.514383 1.074985 8 1 0 1.575339 0.087291 1.840375 9 6 0 -1.054746 -1.288370 -0.704807 10 1 0 -1.627890 -0.899790 -1.554569 11 1 0 -0.452762 -2.133962 -1.057192 12 1 0 -1.763859 -1.662257 0.042825 13 6 0 1.154166 0.590431 -1.260312 14 1 0 1.804967 1.373830 -0.854948 15 1 0 1.788505 -0.227814 -1.620425 16 1 0 0.613378 1.006104 -2.118424 17 15 0 0.000001 0.000004 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3251199 3.3250739 3.3250438 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1406983561 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.29D-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= 0.873478 -0.343081 0.270101 -0.215353 Ang= -58.27 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.826595381 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008327814 0.000000435 0.000001385 2 1 0.002116566 0.000452066 -0.000773147 3 1 0.002108490 -0.000894756 -0.000007069 4 1 0.002113826 0.000441972 0.000775328 5 6 0.002773115 0.003924252 -0.006792122 6 1 -0.000280499 -0.001743823 0.001466796 7 1 -0.001548226 -0.000847737 0.001464623 8 1 -0.000285571 -0.000398008 0.002242485 9 6 0.002770695 0.003913689 0.006796987 10 1 -0.000278968 -0.000396965 -0.002238048 11 1 -0.001549435 -0.000849682 -0.001470825 12 1 -0.000281018 -0.001739949 -0.001458454 13 6 0.002777666 -0.007866216 0.000004447 14 1 -0.000281186 0.002140429 0.000772885 15 1 -0.001547691 0.001691074 -0.000002304 16 1 -0.000277036 0.002133496 -0.000777568 17 15 -0.000002913 0.000039722 -0.000005399 ------------------------------------------------------------------- Cartesian Forces: Max 0.008327814 RMS 0.002583758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016403 RMS 0.001176473 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.67D-03 DEPred=-1.89D-03 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9222D-01 Trust test= 1.94D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14006 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.27852 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38335 0.64821 0.64821 0.64821 RFO step: Lambda=-4.77503901D-04 EMin= 4.60354906D-02 Quartic linear search produced a step of 0.23237. Iteration 1 RMS(Cart)= 0.00543563 RMS(Int)= 0.00008673 Iteration 2 RMS(Cart)= 0.00007435 RMS(Int)= 0.00005422 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R2 2.07146 -0.00158 0.00110 -0.00514 -0.00404 2.06743 R3 2.07146 -0.00158 0.00110 -0.00513 -0.00403 2.06743 R4 3.41676 0.00199 0.01698 -0.00089 0.01608 3.43285 R5 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R6 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R7 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R8 3.41678 0.00198 0.01698 -0.00091 0.01607 3.43285 R9 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R10 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R11 2.07146 -0.00158 0.00110 -0.00514 -0.00403 2.06743 R12 3.41676 0.00199 0.01697 -0.00089 0.01608 3.43285 R13 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R14 2.07146 -0.00159 0.00111 -0.00515 -0.00404 2.06742 R15 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R16 3.41672 0.00202 0.01699 -0.00085 0.01614 3.43285 A1 1.88744 0.00172 0.00355 0.00947 0.01292 1.90036 A2 1.88744 0.00172 0.00355 0.00947 0.01292 1.90036 A3 1.93330 -0.00164 -0.00335 -0.00906 -0.01251 1.92079 A4 1.88744 0.00171 0.00355 0.00944 0.01289 1.90033 A5 1.93328 -0.00163 -0.00334 -0.00898 -0.01242 1.92085 A6 1.93330 -0.00164 -0.00335 -0.00907 -0.01252 1.92079 A7 1.88745 0.00171 0.00356 0.00945 0.01291 1.90036 A8 1.88744 0.00172 0.00355 0.00944 0.01290 1.90034 A9 1.93333 -0.00164 -0.00334 -0.00902 -0.01246 1.92088 A10 1.88744 0.00172 0.00355 0.00945 0.01290 1.90035 A11 1.93325 -0.00164 -0.00336 -0.00901 -0.01247 1.92078 A12 1.93328 -0.00164 -0.00335 -0.00906 -0.01251 1.92077 A13 1.88745 0.00172 0.00356 0.00944 0.01290 1.90035 A14 1.88746 0.00171 0.00356 0.00940 0.01286 1.90032 A15 1.93328 -0.00163 -0.00335 -0.00897 -0.01242 1.92085 A16 1.88746 0.00171 0.00356 0.00944 0.01290 1.90036 A17 1.93331 -0.00165 -0.00335 -0.00911 -0.01256 1.92075 A18 1.93324 -0.00163 -0.00336 -0.00894 -0.01240 1.92084 A19 1.88745 0.00171 0.00355 0.00943 0.01288 1.90033 A20 1.88745 0.00171 0.00355 0.00943 0.01288 1.90033 A21 1.93329 -0.00164 -0.00334 -0.00905 -0.01249 1.92079 A22 1.88744 0.00171 0.00354 0.00942 0.01287 1.90030 A23 1.93332 -0.00164 -0.00334 -0.00904 -0.01248 1.92085 A24 1.93325 -0.00163 -0.00335 -0.00893 -0.01238 1.92087 A25 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A26 1.91062 0.00000 0.00000 0.00004 0.00005 1.91067 A27 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A28 1.91062 0.00000 0.00000 0.00005 0.00005 1.91068 A29 1.91061 0.00000 -0.00001 -0.00002 -0.00003 1.91058 A30 1.91067 0.00000 0.00000 -0.00004 -0.00004 1.91063 D1 3.13978 0.00000 0.00001 0.00001 0.00003 3.13981 D2 -1.04903 0.00000 0.00002 0.00009 0.00011 -1.04892 D3 1.04541 0.00000 0.00002 0.00006 0.00008 1.04549 D4 -1.04901 0.00000 0.00002 0.00004 0.00006 -1.04895 D5 1.04536 0.00001 0.00002 0.00012 0.00014 1.04550 D6 3.13980 0.00000 0.00002 0.00009 0.00011 3.13991 D7 1.04538 0.00000 0.00002 0.00004 0.00005 1.04543 D8 3.13975 0.00001 0.00002 0.00012 0.00013 3.13988 D9 -1.04900 0.00000 0.00002 0.00009 0.00011 -1.04889 D10 1.04682 0.00000 0.00001 0.00005 0.00005 1.04687 D11 -1.04755 0.00000 0.00000 -0.00002 -0.00002 -1.04757 D12 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D13 3.14123 0.00000 0.00001 0.00007 0.00008 3.14130 D14 1.04686 0.00000 0.00000 0.00000 0.00000 1.04686 D15 -1.04756 0.00000 0.00000 0.00003 0.00003 -1.04753 D16 -1.04759 0.00000 0.00000 0.00007 0.00007 -1.04753 D17 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D18 1.04680 0.00000 0.00000 0.00003 0.00002 1.04683 D19 1.04696 0.00000 0.00000 0.00002 0.00002 1.04698 D20 3.14133 0.00000 0.00000 0.00005 0.00005 3.14139 D21 -1.04747 0.00000 0.00000 0.00003 0.00003 -1.04744 D22 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D23 -1.04744 0.00000 0.00001 0.00002 0.00003 -1.04741 D24 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D25 -1.04742 0.00000 0.00000 -0.00002 -0.00001 -1.04743 D26 1.04696 0.00000 0.00001 0.00001 0.00002 1.04698 D27 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D28 1.04695 0.00000 -0.00001 -0.00001 -0.00002 1.04693 D29 -1.04744 0.00000 -0.00001 0.00004 0.00003 -1.04740 D30 3.14136 0.00000 -0.00001 0.00002 0.00001 3.14137 D31 3.14137 0.00000 0.00000 -0.00006 -0.00006 3.14131 D32 1.04699 0.00000 0.00000 -0.00001 -0.00001 1.04698 D33 -1.04740 0.00000 0.00000 -0.00003 -0.00003 -1.04744 D34 -1.04742 0.00000 -0.00001 -0.00004 -0.00004 -1.04747 D35 3.14138 0.00000 -0.00001 0.00001 0.00001 3.14138 D36 1.04698 0.00000 0.00000 -0.00001 -0.00002 1.04697 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.016120 0.001800 NO RMS Displacement 0.005460 0.001200 NO Predicted change in Energy=-3.336950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308401 -1.229463 -0.000018 2 1 0 -2.683565 -1.744870 0.889081 3 1 0 -2.683597 -0.201778 0.001746 4 1 0 -2.683509 -1.741768 -0.890944 5 6 0 0.113719 -0.373168 -1.483221 6 1 0 -0.245933 0.660004 -1.493125 7 1 0 1.207693 -0.367352 -1.492677 8 1 0 -0.245422 -0.881701 -2.382840 9 6 0 0.113729 -0.373183 1.483295 10 1 0 -0.245854 -0.881319 2.382961 11 1 0 1.207699 -0.367877 1.493002 12 1 0 -0.245452 0.660165 1.492873 13 6 0 0.113716 -2.942169 -0.000025 14 1 0 -0.245895 -3.467174 -0.889938 15 1 0 1.207692 -2.953341 -0.000279 16 1 0 -0.245461 -3.467173 0.890072 17 15 0 -0.491815 -1.229474 0.000036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094025 0.000000 3 H 1.094035 1.780028 0.000000 4 H 1.094034 1.780028 1.780018 0.000000 5 C 2.966445 3.915889 3.171668 3.169912 0.000000 6 H 3.170683 4.171376 2.986555 3.474609 1.094025 7 H 3.915889 4.765734 4.171672 4.170438 1.094030 8 H 3.170909 4.170740 3.477534 2.984918 1.094030 9 C 2.966504 3.171666 3.170079 3.915938 2.966517 10 H 3.170787 2.986609 3.474846 4.171449 3.915977 11 H 3.915916 4.171662 4.170566 4.765739 3.170919 12 H 3.170990 3.477522 2.985123 4.170850 3.170791 13 C 2.966482 3.169987 3.915956 3.171619 2.966419 14 H 3.170684 3.474690 4.171367 2.986467 3.170833 15 H 3.915951 4.170521 4.765841 4.171647 3.170677 16 H 3.171013 2.985076 4.170903 3.477515 3.915916 17 P 1.816585 2.420703 2.420758 2.420704 1.816586 6 7 8 9 10 6 H 0.000000 7 H 1.780024 0.000000 8 H 1.780013 1.780025 0.000000 9 C 3.171105 3.170679 3.915939 0.000000 10 H 4.171297 4.171035 4.765801 1.094029 0.000000 11 H 3.476570 2.985679 4.171058 1.094027 1.780019 12 H 2.985998 3.475763 4.171151 1.094034 1.780009 13 C 3.915909 3.170880 3.170539 2.966467 3.170965 14 H 4.171022 3.476365 2.985536 3.915909 4.171152 15 H 4.171076 2.985732 3.475605 3.170956 3.476479 16 H 4.765838 4.171096 4.170925 3.170757 2.985859 17 P 2.420767 2.420697 2.420692 1.816584 2.420753 11 12 13 14 15 11 H 0.000000 12 H 1.780034 0.000000 13 C 3.170632 3.915937 0.000000 14 H 4.170968 4.765786 1.094027 0.000000 15 H 2.985718 4.171158 1.094034 1.780010 0.000000 16 H 3.475749 4.171125 1.094034 1.780010 1.780001 17 P 2.420671 2.420743 1.816588 2.420708 2.420753 16 17 16 H 0.000000 17 P 2.420775 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742022 1.484229 -0.739239 2 1 0 0.167024 1.793637 -1.617040 3 1 0 0.747365 2.302480 -0.013050 4 1 0 1.771440 1.276088 -1.045646 5 6 0 0.968040 -0.501292 1.453116 6 1 0 0.976773 0.303585 2.194053 7 1 0 0.528897 -1.394973 1.906315 8 1 0 1.998238 -0.723138 1.159212 9 6 0 -1.706589 0.363714 0.505307 10 1 0 -2.298513 0.667090 -0.363307 11 1 0 -2.162935 -0.524631 0.951946 12 1 0 -1.715639 1.173975 1.240363 13 6 0 -0.003453 -1.346660 -1.219185 14 1 0 1.020531 -1.573484 -1.530477 15 1 0 -0.448475 -2.246110 -0.783463 16 1 0 -0.584513 -1.054796 -2.099011 17 15 0 -0.000021 0.000022 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3065272 3.3064792 3.3063912 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5689231509 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.763734 0.370499 -0.210368 0.484960 Ang= 80.41 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.826996371 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964700 -0.000006788 0.000003391 2 1 0.000421776 0.000164038 -0.000277085 3 1 0.000422846 -0.000326014 -0.000002612 4 1 0.000419104 0.000157806 0.000286830 5 6 0.000315915 0.000446595 -0.000777574 6 1 0.000008777 -0.000467643 0.000253496 7 1 -0.000445416 -0.000140834 0.000245774 8 1 0.000011095 0.000013745 0.000538049 9 6 0.000319269 0.000455347 0.000780597 10 1 0.000010472 0.000012876 -0.000532360 11 1 -0.000443688 -0.000145941 -0.000249439 12 1 0.000012596 -0.000473771 -0.000258729 13 6 0.000327547 -0.000913318 0.000002847 14 1 0.000011873 0.000451509 0.000276469 15 1 -0.000446867 0.000296098 -0.000000533 16 1 0.000008472 0.000460495 -0.000280766 17 15 0.000010929 0.000015800 -0.000008356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964700 RMS 0.000373389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454560 RMS 0.000244131 Search for a local minimum. Step number 5 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 3 4 5 DE= -4.01D-04 DEPred=-3.34D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.4853D-01 2.1408D-01 Trust test= 1.20D+00 RLast= 7.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08490 0.08490 0.08490 Eigenvalues --- 0.11714 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.28808 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37492 0.64821 0.64821 0.64821 RFO step: Lambda=-8.76405094D-06 EMin= 4.60351021D-02 Quartic linear search produced a step of 0.15002. Iteration 1 RMS(Cart)= 0.00172084 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 -0.00045 -0.00061 -0.00070 -0.00131 2.06610 R2 2.06743 -0.00045 -0.00061 -0.00071 -0.00131 2.06611 R3 2.06743 -0.00045 -0.00061 -0.00071 -0.00132 2.06611 R4 3.43285 -0.00030 0.00241 -0.00216 0.00025 3.43310 R5 2.06741 -0.00045 -0.00061 -0.00070 -0.00131 2.06610 R6 2.06742 -0.00045 -0.00061 -0.00070 -0.00130 2.06611 R7 2.06742 -0.00045 -0.00061 -0.00072 -0.00132 2.06609 R8 3.43285 -0.00032 0.00241 -0.00219 0.00022 3.43307 R9 2.06742 -0.00045 -0.00061 -0.00070 -0.00130 2.06611 R10 2.06741 -0.00045 -0.00061 -0.00070 -0.00130 2.06611 R11 2.06743 -0.00045 -0.00061 -0.00072 -0.00133 2.06610 R12 3.43285 -0.00032 0.00241 -0.00219 0.00022 3.43307 R13 2.06741 -0.00044 -0.00061 -0.00069 -0.00130 2.06611 R14 2.06742 -0.00045 -0.00061 -0.00071 -0.00132 2.06611 R15 2.06742 -0.00045 -0.00061 -0.00071 -0.00132 2.06611 R16 3.43285 -0.00031 0.00242 -0.00219 0.00023 3.43309 A1 1.90036 0.00030 0.00194 0.00030 0.00222 1.90258 A2 1.90036 0.00029 0.00194 0.00029 0.00221 1.90257 A3 1.92079 -0.00029 -0.00188 -0.00029 -0.00218 1.91862 A4 1.90033 0.00029 0.00193 0.00030 0.00222 1.90255 A5 1.92085 -0.00029 -0.00186 -0.00033 -0.00220 1.91865 A6 1.92079 -0.00028 -0.00188 -0.00025 -0.00214 1.91864 A7 1.90036 0.00029 0.00194 0.00029 0.00222 1.90257 A8 1.90034 0.00030 0.00194 0.00034 0.00226 1.90260 A9 1.92088 -0.00029 -0.00187 -0.00033 -0.00221 1.91866 A10 1.90035 0.00029 0.00194 0.00030 0.00222 1.90257 A11 1.92078 -0.00028 -0.00187 -0.00023 -0.00212 1.91866 A12 1.92077 -0.00030 -0.00188 -0.00035 -0.00224 1.91853 A13 1.90035 0.00030 0.00193 0.00031 0.00223 1.90257 A14 1.90032 0.00030 0.00193 0.00036 0.00227 1.90259 A15 1.92085 -0.00030 -0.00186 -0.00035 -0.00223 1.91862 A16 1.90036 0.00030 0.00194 0.00033 0.00225 1.90261 A17 1.92075 -0.00028 -0.00188 -0.00025 -0.00215 1.91860 A18 1.92084 -0.00030 -0.00186 -0.00037 -0.00224 1.91860 A19 1.90033 0.00030 0.00193 0.00033 0.00225 1.90258 A20 1.90033 0.00030 0.00193 0.00034 0.00226 1.90259 A21 1.92079 -0.00029 -0.00187 -0.00029 -0.00218 1.91862 A22 1.90030 0.00030 0.00193 0.00036 0.00228 1.90258 A23 1.92085 -0.00029 -0.00187 -0.00033 -0.00221 1.91863 A24 1.92087 -0.00030 -0.00186 -0.00040 -0.00227 1.91860 A25 1.91061 0.00000 0.00000 0.00003 0.00003 1.91063 A26 1.91067 0.00000 0.00001 -0.00003 -0.00002 1.91065 A27 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91068 0.00000 0.00001 0.00001 0.00002 1.91070 A29 1.91058 0.00000 0.00000 0.00002 0.00002 1.91060 A30 1.91063 0.00000 -0.00001 -0.00002 -0.00002 1.91061 D1 3.13981 0.00000 0.00000 0.00006 0.00006 3.13987 D2 -1.04892 0.00000 0.00002 0.00008 0.00009 -1.04883 D3 1.04549 0.00000 0.00001 0.00003 0.00004 1.04553 D4 -1.04895 0.00000 0.00001 0.00004 0.00005 -1.04890 D5 1.04550 0.00000 0.00002 0.00006 0.00008 1.04558 D6 3.13991 0.00000 0.00002 0.00001 0.00003 3.13994 D7 1.04543 0.00000 0.00001 0.00005 0.00005 1.04548 D8 3.13988 0.00000 0.00002 0.00006 0.00008 3.13996 D9 -1.04889 0.00000 0.00002 0.00002 0.00003 -1.04886 D10 1.04687 0.00000 0.00001 -0.00003 -0.00002 1.04685 D11 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04760 D12 3.14123 0.00000 0.00000 -0.00002 -0.00002 3.14121 D13 3.14130 0.00000 0.00001 -0.00002 -0.00001 3.14129 D14 1.04686 0.00000 0.00000 -0.00001 -0.00001 1.04684 D15 -1.04753 0.00000 0.00001 -0.00001 -0.00001 -1.04753 D16 -1.04753 0.00000 0.00001 -0.00001 0.00000 -1.04753 D17 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D18 1.04683 0.00000 0.00000 -0.00001 0.00000 1.04682 D19 1.04698 0.00000 0.00000 -0.00006 -0.00006 1.04692 D20 3.14139 0.00000 0.00001 -0.00004 -0.00003 3.14136 D21 -1.04744 0.00000 0.00000 -0.00001 -0.00001 -1.04745 D22 3.14136 0.00000 0.00000 -0.00007 -0.00007 3.14130 D23 -1.04741 0.00000 0.00000 -0.00004 -0.00003 -1.04745 D24 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04693 D25 -1.04743 0.00000 0.00000 -0.00005 -0.00005 -1.04748 D26 1.04698 0.00000 0.00000 -0.00002 -0.00002 1.04696 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04693 0.00000 0.00000 0.00004 0.00004 1.04697 D29 -1.04740 0.00000 0.00000 0.00000 0.00001 -1.04739 D30 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D31 3.14131 0.00000 -0.00001 0.00006 0.00005 3.14137 D32 1.04698 0.00000 0.00000 0.00002 0.00002 1.04700 D33 -1.04744 0.00000 0.00000 0.00001 0.00000 -1.04743 D34 -1.04747 0.00000 -0.00001 0.00005 0.00005 -1.04742 D35 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D36 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.004505 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-1.105129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308515 -1.229472 -0.000006 2 1 0 -2.681181 -1.744913 0.889271 3 1 0 -2.681219 -0.201620 0.001718 4 1 0 -2.681192 -1.741899 -0.891027 5 6 0 0.113784 -0.373094 -1.483334 6 1 0 -0.246805 0.659037 -1.491143 7 1 0 1.207089 -0.368432 -1.490774 8 1 0 -0.246284 -0.882946 -2.380982 9 6 0 0.113775 -0.373151 1.483393 10 1 0 -0.246775 -0.882605 2.381086 11 1 0 1.207076 -0.369061 1.491086 12 1 0 -0.246316 0.659154 1.490852 13 6 0 0.113764 -2.942279 -0.000031 14 1 0 -0.246741 -3.464982 -0.890093 15 1 0 1.207066 -2.951031 -0.000252 16 1 0 -0.246386 -3.464885 0.890226 17 15 0 -0.491795 -1.229462 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 H 1.093339 1.780310 0.000000 4 H 1.093338 1.780301 1.780296 0.000000 5 C 2.966677 3.914457 3.169672 3.168018 0.000000 6 H 3.168691 4.167917 2.982572 3.471436 1.093334 7 H 3.914492 4.762138 4.168248 4.167113 1.093340 8 H 3.168898 4.167285 3.474243 2.981030 1.093329 9 C 2.966689 3.169620 3.168087 3.914483 2.966727 10 H 3.168704 2.982519 3.471548 4.167913 3.914505 11 H 3.914466 4.168176 4.167144 4.762119 3.168988 12 H 3.168947 3.474191 2.981141 4.167376 3.168752 13 C 2.966672 3.168006 3.914479 3.169632 2.966630 14 H 3.168701 3.471494 4.167918 2.982544 3.168861 15 H 3.914470 4.167066 4.762145 4.168217 3.168684 16 H 3.168904 2.981028 4.167343 3.474164 3.914419 17 P 1.816720 2.418653 2.418685 2.418677 1.816702 6 7 8 9 10 6 H 0.000000 7 H 1.780309 0.000000 8 H 1.780316 1.780306 0.000000 9 C 3.169115 3.168757 3.914450 0.000000 10 H 4.167831 4.167660 4.762068 1.093340 0.000000 11 H 3.473391 2.981860 4.167643 1.093336 1.780312 12 H 2.981995 3.472522 4.167633 1.093332 1.780319 13 C 3.914447 3.168968 3.168503 2.966641 3.168906 14 H 4.167588 3.473191 2.981553 3.914437 4.167647 15 H 4.167623 2.981857 3.472330 3.168904 3.473156 16 H 4.762105 4.167705 4.167398 3.168656 2.981750 17 P 2.418675 2.418681 2.418569 1.816701 2.418649 11 12 13 14 15 11 H 0.000000 12 H 1.780330 0.000000 13 C 3.168629 3.914423 0.000000 14 H 4.167532 4.762078 1.093340 0.000000 15 H 2.981721 4.167631 1.093337 1.780313 0.000000 16 H 3.472421 4.167546 1.093336 1.780319 1.780315 17 P 2.418627 2.418622 1.816712 2.418654 2.418663 16 17 16 H 0.000000 17 P 2.418640 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223787 1.778521 -0.295359 2 1 0 -0.602756 2.162927 -0.899043 3 1 0 0.248253 2.314379 0.657347 4 1 0 1.163599 1.952795 -0.826180 5 6 0 1.380735 -0.626062 1.001030 6 1 0 1.413086 -0.102483 1.960299 7 1 0 1.253358 -1.696486 1.183678 8 1 0 2.325519 -0.464489 0.475058 9 6 0 -1.562847 -0.275041 0.884500 10 1 0 -2.399347 0.099494 0.288359 11 1 0 -1.705227 -1.343766 1.065990 12 1 0 -1.545710 0.249887 1.843422 13 6 0 -0.041675 -0.877427 -1.590198 14 1 0 0.895883 -0.716665 -2.129208 15 1 0 -0.175957 -1.949223 -1.421059 16 1 0 -0.870593 -0.506349 -2.198949 17 15 0 -0.000007 0.000002 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079659 3.3079307 3.3078364 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6409985983 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973015 -0.164471 -0.108383 -0.120185 Ang= -26.68 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827012664 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073719 0.000002289 -0.000006782 2 1 0.000020915 0.000015022 -0.000016463 3 1 0.000025110 -0.000027054 -0.000000978 4 1 0.000024806 0.000009534 0.000024706 5 6 -0.000020253 -0.000028649 0.000063210 6 1 0.000004012 -0.000029626 0.000009198 7 1 -0.000034873 -0.000009496 0.000013956 8 1 0.000002142 0.000007893 0.000026858 9 6 -0.000023717 -0.000045215 -0.000061953 10 1 0.000004443 0.000007270 -0.000035182 11 1 -0.000033044 -0.000001133 -0.000008969 12 1 0.000006229 -0.000027005 -0.000006306 13 6 -0.000025553 0.000066452 -0.000011382 14 1 0.000004916 0.000023063 0.000023727 15 1 -0.000030865 0.000008523 -0.000001633 16 1 0.000004417 0.000023641 -0.000021199 17 15 -0.000002404 0.000004491 0.000009193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073719 RMS 0.000026500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144550 RMS 0.000033326 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.63D-05 DEPred=-1.11D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5395D-02 Trust test= 1.47D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08506 0.08507 Eigenvalues --- 0.12079 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16259 0.16259 0.26307 Eigenvalues --- 0.36349 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.64820 0.64821 0.64822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.76239399D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04529 -0.04529 Iteration 1 RMS(Cart)= 0.00026910 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 -0.00006 -0.00002 -0.00008 2.06602 R2 2.06611 -0.00003 -0.00006 -0.00004 -0.00010 2.06601 R3 2.06611 -0.00003 -0.00006 -0.00003 -0.00009 2.06602 R4 3.43310 -0.00014 0.00001 -0.00057 -0.00056 3.43255 R5 2.06610 -0.00003 -0.00006 -0.00003 -0.00009 2.06602 R6 2.06611 -0.00003 -0.00006 -0.00004 -0.00010 2.06601 R7 2.06609 -0.00003 -0.00006 -0.00001 -0.00007 2.06602 R8 3.43307 -0.00014 0.00001 -0.00055 -0.00054 3.43253 R9 2.06611 -0.00003 -0.00006 -0.00004 -0.00010 2.06602 R10 2.06611 -0.00003 -0.00006 -0.00004 -0.00010 2.06601 R11 2.06610 -0.00003 -0.00006 -0.00002 -0.00008 2.06602 R12 3.43307 -0.00014 0.00001 -0.00056 -0.00055 3.43252 R13 2.06611 -0.00003 -0.00006 -0.00003 -0.00009 2.06602 R14 2.06611 -0.00003 -0.00006 -0.00003 -0.00009 2.06602 R15 2.06611 -0.00003 -0.00006 -0.00002 -0.00008 2.06602 R16 3.43309 -0.00013 0.00001 -0.00054 -0.00053 3.43256 A1 1.90258 0.00001 0.00010 -0.00007 0.00003 1.90260 A2 1.90257 0.00001 0.00010 -0.00006 0.00004 1.90260 A3 1.91862 -0.00001 -0.00010 0.00007 -0.00003 1.91859 A4 1.90255 0.00002 0.00010 -0.00005 0.00005 1.90260 A5 1.91865 -0.00001 -0.00010 0.00006 -0.00004 1.91861 A6 1.91864 -0.00002 -0.00010 0.00005 -0.00005 1.91860 A7 1.90257 0.00001 0.00010 -0.00006 0.00004 1.90261 A8 1.90260 0.00001 0.00010 -0.00009 0.00001 1.90261 A9 1.91866 -0.00001 -0.00010 0.00009 -0.00001 1.91866 A10 1.90257 0.00001 0.00010 -0.00007 0.00003 1.90261 A11 1.91866 -0.00002 -0.00010 0.00002 -0.00008 1.91859 A12 1.91853 -0.00001 -0.00010 0.00010 0.00000 1.91853 A13 1.90257 0.00001 0.00010 -0.00007 0.00003 1.90261 A14 1.90259 0.00001 0.00010 -0.00009 0.00001 1.90260 A15 1.91862 -0.00001 -0.00010 0.00006 -0.00004 1.91858 A16 1.90261 0.00001 0.00010 -0.00011 -0.00001 1.90260 A17 1.91860 -0.00001 -0.00010 0.00011 0.00001 1.91861 A18 1.91860 -0.00001 -0.00010 0.00010 0.00000 1.91860 A19 1.90258 0.00001 0.00010 -0.00009 0.00001 1.90259 A20 1.90259 0.00001 0.00010 -0.00009 0.00001 1.90260 A21 1.91862 -0.00001 -0.00010 0.00010 0.00000 1.91861 A22 1.90258 0.00001 0.00010 -0.00009 0.00002 1.90260 A23 1.91863 -0.00001 -0.00010 0.00010 0.00000 1.91864 A24 1.91860 -0.00001 -0.00010 0.00006 -0.00004 1.91856 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A27 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A28 1.91070 0.00000 0.00000 -0.00001 -0.00001 1.91069 A29 1.91060 0.00000 0.00000 0.00000 0.00000 1.91059 A30 1.91061 0.00000 0.00000 0.00004 0.00004 1.91064 D1 3.13987 0.00000 0.00000 0.00005 0.00006 3.13993 D2 -1.04883 0.00000 0.00000 0.00004 0.00004 -1.04879 D3 1.04553 0.00000 0.00000 0.00007 0.00007 1.04560 D4 -1.04890 0.00000 0.00000 0.00004 0.00005 -1.04886 D5 1.04558 0.00000 0.00000 0.00003 0.00003 1.04561 D6 3.13994 0.00000 0.00000 0.00006 0.00006 3.14000 D7 1.04548 0.00000 0.00000 0.00005 0.00005 1.04554 D8 3.13996 0.00000 0.00000 0.00004 0.00004 3.14001 D9 -1.04886 0.00000 0.00000 0.00007 0.00007 -1.04879 D10 1.04685 0.00000 0.00000 0.00002 0.00002 1.04687 D11 -1.04760 0.00000 0.00000 0.00003 0.00003 -1.04757 D12 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D13 3.14129 0.00000 0.00000 0.00002 0.00002 3.14131 D14 1.04684 0.00000 0.00000 0.00003 0.00003 1.04687 D15 -1.04753 0.00000 0.00000 -0.00001 -0.00001 -1.04754 D16 -1.04753 0.00000 0.00000 0.00001 0.00001 -1.04752 D17 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D18 1.04682 0.00000 0.00000 -0.00002 -0.00002 1.04681 D19 1.04692 0.00000 0.00000 0.00000 0.00000 1.04692 D20 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14135 D21 -1.04745 0.00000 0.00000 0.00001 0.00001 -1.04745 D22 3.14130 0.00000 0.00000 0.00002 0.00002 3.14132 D23 -1.04745 0.00000 0.00000 0.00001 0.00001 -1.04743 D24 1.04693 0.00000 0.00000 0.00003 0.00003 1.04695 D25 -1.04748 0.00000 0.00000 0.00002 0.00001 -1.04747 D26 1.04696 0.00000 0.00000 0.00001 0.00001 1.04697 D27 3.14134 0.00000 0.00000 0.00002 0.00002 3.14135 D28 1.04697 0.00000 0.00000 -0.00003 -0.00003 1.04694 D29 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04741 D30 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14133 D31 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D32 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D33 -1.04743 0.00000 0.00000 -0.00001 -0.00001 -1.04744 D34 -1.04742 0.00000 0.00000 -0.00002 -0.00002 -1.04744 D35 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D36 1.04697 0.00000 0.00000 -0.00001 -0.00001 1.04695 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.715219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8167 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8167 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8167 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0097 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.009 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9286 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0079 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9305 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.93 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0093 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0108 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9313 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0094 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9314 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9237 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0095 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0104 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.929 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0117 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9277 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9275 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0096 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0101 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9287 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.01 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9295 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9279 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4713 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.472 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4705 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4748 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4691 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4697 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9015 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0936 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9045 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0977 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9071 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.9053 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9018 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9067 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0951 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9803 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0228 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9781 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9829 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9797 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0193 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0192 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9776 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9786 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.984 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9867 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0146 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.983 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0142 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9844 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0161 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9866 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9853 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.987 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0113 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9865 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9871 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9888 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0133 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0128 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9889 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308515 -1.229472 -0.000006 2 1 0 -2.681181 -1.744913 0.889271 3 1 0 -2.681219 -0.201620 0.001718 4 1 0 -2.681192 -1.741899 -0.891027 5 6 0 0.113784 -0.373094 -1.483334 6 1 0 -0.246805 0.659037 -1.491143 7 1 0 1.207089 -0.368432 -1.490774 8 1 0 -0.246284 -0.882946 -2.380982 9 6 0 0.113775 -0.373151 1.483393 10 1 0 -0.246775 -0.882605 2.381086 11 1 0 1.207076 -0.369061 1.491086 12 1 0 -0.246316 0.659154 1.490852 13 6 0 0.113764 -2.942279 -0.000031 14 1 0 -0.246741 -3.464982 -0.890093 15 1 0 1.207066 -2.951031 -0.000252 16 1 0 -0.246386 -3.464885 0.890226 17 15 0 -0.491795 -1.229462 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 H 1.093339 1.780310 0.000000 4 H 1.093338 1.780301 1.780296 0.000000 5 C 2.966677 3.914457 3.169672 3.168018 0.000000 6 H 3.168691 4.167917 2.982572 3.471436 1.093334 7 H 3.914492 4.762138 4.168248 4.167113 1.093340 8 H 3.168898 4.167285 3.474243 2.981030 1.093329 9 C 2.966689 3.169620 3.168087 3.914483 2.966727 10 H 3.168704 2.982519 3.471548 4.167913 3.914505 11 H 3.914466 4.168176 4.167144 4.762119 3.168988 12 H 3.168947 3.474191 2.981141 4.167376 3.168752 13 C 2.966672 3.168006 3.914479 3.169632 2.966630 14 H 3.168701 3.471494 4.167918 2.982544 3.168861 15 H 3.914470 4.167066 4.762145 4.168217 3.168684 16 H 3.168904 2.981028 4.167343 3.474164 3.914419 17 P 1.816720 2.418653 2.418685 2.418677 1.816702 6 7 8 9 10 6 H 0.000000 7 H 1.780309 0.000000 8 H 1.780316 1.780306 0.000000 9 C 3.169115 3.168757 3.914450 0.000000 10 H 4.167831 4.167660 4.762068 1.093340 0.000000 11 H 3.473391 2.981860 4.167643 1.093336 1.780312 12 H 2.981995 3.472522 4.167633 1.093332 1.780319 13 C 3.914447 3.168968 3.168503 2.966641 3.168906 14 H 4.167588 3.473191 2.981553 3.914437 4.167647 15 H 4.167623 2.981857 3.472330 3.168904 3.473156 16 H 4.762105 4.167705 4.167398 3.168656 2.981750 17 P 2.418675 2.418681 2.418569 1.816701 2.418649 11 12 13 14 15 11 H 0.000000 12 H 1.780330 0.000000 13 C 3.168629 3.914423 0.000000 14 H 4.167532 4.762078 1.093340 0.000000 15 H 2.981721 4.167631 1.093337 1.780313 0.000000 16 H 3.472421 4.167546 1.093336 1.780319 1.780315 17 P 2.418627 2.418622 1.816712 2.418654 2.418663 16 17 16 H 0.000000 17 P 2.418640 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223787 1.778521 -0.295359 2 1 0 -0.602756 2.162927 -0.899043 3 1 0 0.248253 2.314379 0.657347 4 1 0 1.163599 1.952795 -0.826180 5 6 0 1.380735 -0.626062 1.001030 6 1 0 1.413086 -0.102483 1.960299 7 1 0 1.253358 -1.696486 1.183678 8 1 0 2.325519 -0.464489 0.475058 9 6 0 -1.562847 -0.275041 0.884500 10 1 0 -2.399347 0.099494 0.288359 11 1 0 -1.705227 -1.343766 1.065990 12 1 0 -1.545710 0.249887 1.843422 13 6 0 -0.041675 -0.877427 -1.590198 14 1 0 0.895883 -0.716665 -2.129208 15 1 0 -0.175957 -1.949223 -1.421059 16 1 0 -0.870593 -0.506349 -2.198949 17 15 0 -0.000007 0.000002 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079659 3.3079307 3.3078364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34289 -10.37615 -10.37615 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80829 -4.96983 -4.96983 -4.96983 -0.99264 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73300 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60223 -0.60223 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05120 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19720 0.24757 Alpha virt. eigenvalues -- 0.24758 0.29674 0.43578 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46741 0.46742 0.46743 0.47397 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57680 0.57682 0.57682 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71603 0.71603 0.71604 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81600 0.81601 0.81601 1.09557 Alpha virt. eigenvalues -- 1.09559 1.09561 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23849 1.30715 1.30715 1.50563 1.50567 Alpha virt. eigenvalues -- 1.50568 1.75088 1.85232 1.85232 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87426 1.87426 1.88004 1.88004 Alpha virt. eigenvalues -- 1.88005 1.93267 1.93267 1.93268 1.96513 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14675 2.14675 2.14676 Alpha virt. eigenvalues -- 2.19090 2.19091 2.19091 2.19393 2.19393 Alpha virt. eigenvalues -- 2.41960 2.47503 2.47505 2.47506 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95809 3.00639 3.00640 Alpha virt. eigenvalues -- 3.00640 3.22452 3.22453 3.22453 3.24322 Alpha virt. eigenvalues -- 3.24323 3.25154 3.25154 3.25155 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135761 0.377506 0.377506 0.377505 -0.032230 -0.001791 2 H 0.377506 0.484074 -0.016367 -0.016368 0.001666 0.000006 3 H 0.377506 -0.016367 0.484074 -0.016369 -0.001787 0.000783 4 H 0.377505 -0.016368 -0.016369 0.484076 -0.001796 -0.000138 5 C -0.032230 0.001666 -0.001787 -0.001796 5.135757 0.377509 6 H -0.001791 0.000006 0.000783 -0.000138 0.377509 0.484067 7 H 0.001666 -0.000029 0.000005 0.000006 0.377506 -0.016367 8 H -0.001793 0.000006 -0.000137 0.000786 0.377504 -0.016366 9 C -0.032230 -0.001787 -0.001796 0.001666 -0.032228 -0.001790 10 H -0.001791 0.000783 -0.000138 0.000006 0.001666 0.000006 11 H 0.001666 0.000005 0.000006 -0.000029 -0.001792 -0.000137 12 H -0.001792 -0.000137 0.000786 0.000006 -0.001792 0.000784 13 C -0.032231 -0.001796 0.001666 -0.001787 -0.032233 0.001666 14 H -0.001791 -0.000138 0.000006 0.000783 -0.001792 0.000006 15 H 0.001666 0.000006 -0.000029 0.000005 -0.001791 0.000006 16 H -0.001793 0.000786 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345210 -0.021430 -0.021430 -0.021428 0.345210 -0.021433 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032230 -0.001791 0.001666 -0.001792 2 H -0.000029 0.000006 -0.001787 0.000783 0.000005 -0.000137 3 H 0.000005 -0.000137 -0.001796 -0.000138 0.000006 0.000786 4 H 0.000006 0.000786 0.001666 0.000006 -0.000029 0.000006 5 C 0.377506 0.377504 -0.032228 0.001666 -0.001792 -0.001792 6 H -0.016367 -0.016366 -0.001790 0.000006 -0.000137 0.000784 7 H 0.484070 -0.016368 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016368 0.484078 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135739 0.377507 0.377506 0.377506 10 H 0.000006 -0.000029 0.377507 0.484072 -0.016367 -0.016367 11 H 0.000784 0.000006 0.377506 -0.016367 0.484072 -0.016365 12 H -0.000137 0.000006 0.377506 -0.016367 -0.016365 0.484074 13 C -0.001791 -0.001793 -0.032232 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000785 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021429 -0.021431 0.345213 -0.021431 -0.021431 -0.021433 13 14 15 16 17 1 C -0.032231 -0.001791 0.001666 -0.001793 0.345210 2 H -0.001796 -0.000138 0.000006 0.000786 -0.021430 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021430 4 H -0.001787 0.000783 0.000005 -0.000137 -0.021428 5 C -0.032233 -0.001792 -0.001791 0.001666 0.345210 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021433 7 H -0.001791 -0.000137 0.000784 0.000006 -0.021429 8 H -0.001793 0.000785 -0.000137 0.000006 -0.021431 9 C -0.032232 0.001666 -0.001792 -0.001792 0.345213 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021431 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021431 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135755 0.377506 0.377505 0.377504 0.345218 14 H 0.377506 0.484074 -0.016367 -0.016366 -0.021431 15 H 0.377505 -0.016367 0.484073 -0.016367 -0.021430 16 H 0.377504 -0.016366 -0.016367 0.484078 -0.021432 17 P 0.345218 -0.021431 -0.021430 -0.021432 13.150751 Mulliken charges: 1 1 C -0.511043 2 H 0.193215 3 H 0.193216 4 H 0.193215 5 C -0.511042 6 H 0.193219 7 H 0.193218 8 H 0.193213 9 C -0.511029 10 H 0.193218 11 H 0.193216 12 H 0.193214 13 C -0.511040 14 H 0.193215 15 H 0.193216 16 H 0.193213 17 P 0.725567 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068602 5 C 0.068608 9 C 0.068618 13 C 0.068604 17 P 0.725567 Electronic spatial extent (au): = 603.2773 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2625 YY= -31.2624 ZZ= -31.2630 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0002 ZZ= -0.0004 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5030 YYY= 2.0188 ZZZ= -1.0133 XYY= 0.4737 XXY= -0.7667 XXZ= 1.7458 XZZ= 0.0295 YZZ= -1.2518 YYZ= -0.7318 XYZ= -0.2853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.2838 YYYY= -232.4540 ZZZZ= -239.1424 XXXY= -1.4059 XXXZ= -1.8224 YYYX= 2.3990 YYYZ= -2.0814 ZZZX= 1.1433 ZZZY= 6.5129 XXYY= -83.5864 XXZZ= -76.8886 YYZZ= -79.7092 XXYZ= -4.4323 YYXZ= 0.6802 ZZXY= -0.9929 N-N= 2.626409985983D+02 E-N=-1.693497721488D+03 KE= 4.978517577895D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\P(CH3)4+ optimisation\\1,1\C,-2.3085146191,-1.2294723223,-0.0 000064949\H,-2.6811808931,-1.744913031,0.8892711853\H,-2.6812188063,-0 .2016203025,0.001717866\H,-2.6811917284,-1.7418989665,-0.8910273991\C, 0.1137835956,-0.3730941838,-1.4833342535\H,-0.2468047735,0.6590365865, -1.491143162\H,1.2070888041,-0.3684321713,-1.4907735827\H,-0.246284438 8,-0.882946174,-2.3809816948\C,0.1137748363,-0.3731512632,1.4833925228 \H,-0.2467752557,-0.8826050128,2.3810860853\H,1.2070761734,-0.36906098 67,1.4910862793\H,-0.2463164687,0.659153629,1.4908519763\C,0.113764420 1,-2.9422785552,-0.0000313551\H,-0.246740597,-3.46498173,-0.8900929124 \H,1.2070660616,-2.951030957,-0.0002520472\H,-0.246386436,-3.464884560 2,0.8902256979\P,-0.4917949444,-1.2294619989,0.0000112487\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-500.8270127\RMSD=1.281e-09\RMSF=2.650e-05\ Dipole=-0.0000058,0.0000252,-0.0000069\Quadrupole=0.0001843,-0.0002934 ,0.0001091,-0.0000355,-0.0000124,-0.0000317\PG=C01 [X(C4H12P1)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 15 minutes 52.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:21:53 2014.