Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102605/Gau-28167.inp" -scrdir="/home/scan-user-1/run/102605/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28168. 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 19-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8307067.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------------ PCH44 6-31G Optimisation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.34424 1.11295 1.2574 H -0.27424 1.11294 1.2574 H -1.7009 2.12176 1.25741 H -1.70092 0.60855 2.13106 C -1.34427 -1.06494 0. H -1.70094 -1.56933 0.87365 H -1.70094 -1.56933 -0.87365 H -0.27427 -1.06495 0. C -3.39759 0.38702 0. H -3.75424 1.39583 0.0002 H -3.75426 -0.11721 -0.87375 H -3.75426 -0.11755 0.87355 C -1.34424 1.11295 -1.2574 H -1.70091 2.12176 -1.25741 H -0.27424 1.11295 -1.2574 H -1.7009 0.60855 -2.13106 P -1.85759 0.387 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) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 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) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.9999 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -179.9999 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0001 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -59.9999 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9999 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -179.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0001 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9889 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9889 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0111 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9889 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0111 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9889 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0111 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9889 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9889 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0008 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9992 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.9992 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9992 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0008 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.9992 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9992 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9992 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0008 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 -1.344243 1.112953 1.257405 2 1 0 -0.274243 1.112940 1.257405 3 1 0 -1.700898 2.121763 1.257405 4 1 0 -1.700916 0.608555 2.131056 5 6 0 -1.344269 -1.064935 0.000000 6 1 0 -1.700943 -1.569334 0.873651 7 1 0 -1.700941 -1.569333 -0.873652 8 1 0 -0.274269 -1.064948 0.000001 9 6 0 -3.397585 0.387016 0.000000 10 1 0 -3.754239 1.395826 0.000196 11 1 0 -3.754258 -0.117213 -0.873749 12 1 0 -3.754258 -0.117552 0.873554 13 6 0 -1.344243 1.112953 -1.257405 14 1 0 -1.700909 2.121759 -1.257412 15 1 0 -0.274243 1.112952 -1.257398 16 1 0 -1.700904 0.608546 -2.131056 17 15 0 -1.857585 0.386997 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 2.732977 3.444314 2.732977 0.000000 6 H 2.732977 3.062243 3.710992 2.514809 1.070000 7 H 3.444314 3.710992 4.262112 3.710993 1.070000 8 H 2.732977 2.514808 3.710992 3.062242 1.070000 9 C 2.514809 3.444314 2.732977 2.732978 2.514810 10 H 2.732887 3.710926 2.514711 3.062107 3.444314 11 H 3.444314 4.262112 3.710946 3.711039 2.733067 12 H 2.733068 3.711059 3.062379 2.514907 2.732888 13 C 2.514810 2.732978 2.732978 3.444315 2.514809 14 H 2.732985 3.062253 2.514817 3.710998 3.444314 15 H 2.732971 2.514802 3.062234 3.710988 2.732983 16 H 3.444315 3.710989 3.710997 4.262113 2.732971 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 2.732977 2.732978 3.444314 0.000000 10 H 3.710946 3.711039 4.262112 1.070000 0.000000 11 H 3.062378 2.514907 3.711059 1.070000 1.747303 12 H 2.514711 3.062108 3.710927 1.070000 1.747303 13 C 3.444314 2.732976 2.732978 2.514809 2.733067 14 H 4.262112 3.710988 3.710996 2.732971 2.514900 15 H 3.710997 3.062251 2.514817 3.444314 3.711055 16 H 3.710987 2.514801 3.062234 2.732984 3.062389 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 2.732887 3.444314 0.000000 14 H 3.062097 3.711034 1.070000 0.000000 15 H 3.710929 4.262112 1.070000 1.747303 0.000000 16 H 2.514719 3.710952 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 0.866677 -0.157668 1.263175 2 1 0 1.319719 -1.127020 1.266175 3 1 0 1.629557 0.592591 1.268232 4 1 0 0.252927 -0.048123 2.132779 5 6 0 -1.097977 -1.079812 -0.007278 6 1 0 -1.711727 -0.970266 0.862326 7 1 0 -1.700148 -0.970264 -0.884939 8 1 0 -0.644935 -2.049164 -0.004277 9 6 0 -0.652041 1.395143 -0.004318 10 1 0 0.110838 2.145401 0.000934 11 1 0 -1.254059 1.504763 -0.882075 12 1 0 -1.265944 1.504616 0.865187 13 6 0 0.883341 -0.157663 -1.251579 14 1 0 1.646212 0.592605 -1.246530 15 1 0 1.336394 -1.127010 -1.248572 16 1 0 0.281166 -0.048129 -2.129240 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684126 4.4684121 4.4684106 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 300.4471190085 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625344350 A.U. after 11 cycles NFock= 11 Conv=0.88D-09 -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 -- -6.76735 -4.92661 -4.92661 -4.92661 -1.09643 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 -0.03225 -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 0.34496 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49731 0.49731 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 1.23952 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 4.39351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121785 0.380900 0.380901 0.380900 -0.075331 -0.007336 2 H 0.380900 0.474705 -0.010419 -0.010419 -0.007335 -0.000401 3 H 0.380901 -0.010419 0.474702 -0.010419 0.005104 0.000108 4 H 0.380900 -0.010419 -0.010419 0.474704 -0.007336 0.000901 5 C -0.075331 -0.007335 0.005104 -0.007336 5.121748 0.380903 6 H -0.007336 -0.000401 0.000108 0.000901 0.380903 0.474713 7 H 0.005104 0.000108 -0.000137 0.000108 0.380901 -0.010421 8 H -0.007336 0.000901 0.000108 -0.000401 0.380901 -0.010419 9 C -0.075334 0.005104 -0.007336 -0.007335 -0.075334 -0.007336 10 H -0.007336 0.000108 0.000901 -0.000401 0.005104 0.000108 11 H 0.005104 -0.000137 0.000108 0.000108 -0.007335 -0.000401 12 H -0.007335 0.000108 -0.000401 0.000901 -0.007336 0.000901 13 C -0.075334 -0.007336 -0.007336 0.005104 -0.075329 0.005104 14 H -0.007336 -0.000401 0.000901 0.000108 0.005104 -0.000137 15 H -0.007335 0.000901 -0.000401 0.000108 -0.007336 0.000108 16 H 0.005104 0.000108 0.000108 -0.000137 -0.007335 0.000108 17 P 0.422698 -0.024387 -0.024383 -0.024386 0.422695 -0.024388 7 8 9 10 11 12 1 C 0.005104 -0.007336 -0.075334 -0.007336 0.005104 -0.007335 2 H 0.000108 0.000901 0.005104 0.000108 -0.000137 0.000108 3 H -0.000137 0.000108 -0.007336 0.000901 0.000108 -0.000401 4 H 0.000108 -0.000401 -0.007335 -0.000401 0.000108 0.000901 5 C 0.380901 0.380901 -0.075334 0.005104 -0.007335 -0.007336 6 H -0.010421 -0.010419 -0.007336 0.000108 -0.000401 0.000901 7 H 0.474713 -0.010420 -0.007335 0.000108 0.000901 -0.000401 8 H -0.010420 0.474708 0.005104 -0.000137 0.000108 0.000108 9 C -0.007335 0.005104 5.121775 0.380901 0.380901 0.380901 10 H 0.000108 -0.000137 0.380901 0.474707 -0.010419 -0.010419 11 H 0.000901 0.000108 0.380901 -0.010419 0.474705 -0.010419 12 H -0.000401 0.000108 0.380901 -0.010419 -0.010419 0.474705 13 C -0.007336 -0.007335 -0.075334 -0.007335 -0.007336 0.005104 14 H 0.000108 0.000108 -0.007335 0.000901 -0.000401 0.000108 15 H -0.000401 0.000901 0.005104 0.000108 0.000108 -0.000137 16 H 0.000901 -0.000401 -0.007336 -0.000401 0.000901 0.000108 17 P -0.024386 -0.024384 0.422699 -0.024386 -0.024385 -0.024385 13 14 15 16 17 1 C -0.075334 -0.007336 -0.007335 0.005104 0.422698 2 H -0.007336 -0.000401 0.000901 0.000108 -0.024387 3 H -0.007336 0.000901 -0.000401 0.000108 -0.024383 4 H 0.005104 0.000108 0.000108 -0.000137 -0.024386 5 C -0.075329 0.005104 -0.007336 -0.007335 0.422695 6 H 0.005104 -0.000137 0.000108 0.000108 -0.024388 7 H -0.007336 0.000108 -0.000401 0.000901 -0.024386 8 H -0.007335 0.000108 0.000901 -0.000401 -0.024384 9 C -0.075334 -0.007335 0.005104 -0.007336 0.422699 10 H -0.007335 0.000901 0.000108 -0.000401 -0.024386 11 H -0.007336 -0.000401 0.000108 0.000901 -0.024385 12 H 0.005104 0.000108 -0.000137 0.000108 -0.024385 13 C 5.121781 0.380899 0.380900 0.380902 0.422698 14 H 0.380899 0.474702 -0.010419 -0.010419 -0.024381 15 H 0.380900 -0.010419 0.474706 -0.010419 -0.024387 16 H 0.380902 -0.010419 -0.010419 0.474706 -0.024389 17 P 0.422698 -0.024381 -0.024387 -0.024389 13.246608 Mulliken charges: 1 1 C -0.432484 2 H 0.197891 3 H 0.197890 4 H 0.197891 5 C -0.432455 6 H 0.197883 7 H 0.197884 8 H 0.197887 9 C -0.432475 10 H 0.197888 11 H 0.197889 12 H 0.197889 13 C -0.432482 14 H 0.197891 15 H 0.197891 16 H 0.197890 17 P 0.355232 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161189 5 C 0.161199 9 C 0.161191 13 C 0.161189 17 P 0.355232 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= 0.0000 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= 0.1090 YYY= -0.6054 ZZZ= -0.0235 XYY= 1.0473 XXY= 0.3971 XXZ= 0.0164 XZZ= -1.1562 YZZ= 0.2084 YYZ= 0.0070 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.4168 YYYY= -186.2636 ZZZZ= -186.6564 XXXY= 2.1837 XXXZ= -0.0786 YYYX= -1.0380 YYYZ= -0.0064 ZZZX= 0.0398 ZZZY= -0.0237 XXYY= -60.6301 XXZZ= -60.2371 YYZZ= -66.3905 XXYZ= 0.0301 YYXZ= 0.0388 ZZXY= -1.1458 N-N= 3.004471190085D+02 E-N=-1.770961497857D+03 KE= 5.008178068204D+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 0.064750885 0.091590828 0.158618446 2 1 0.017117925 0.004754904 0.008236893 3 1 -0.001225066 0.017720215 0.008236484 4 1 -0.001222335 -0.001728187 0.019467482 5 6 0.064761629 -0.183151819 0.000002451 6 1 -0.001225762 -0.015979942 0.011227982 7 1 -0.001225740 -0.015980595 -0.011229067 8 1 0.017113680 -0.009510159 0.000000086 9 6 -0.194262709 -0.000002309 0.000000322 10 1 -0.014665998 0.012971703 0.000001114 11 1 -0.014671871 -0.006484761 -0.011232823 12 1 -0.014671901 -0.006486845 0.011231614 13 6 0.064751282 0.091592560 -0.158620364 14 1 -0.001225250 0.017718776 -0.008234781 15 1 0.017116472 0.004754299 -0.008235644 16 1 -0.001221322 -0.001727646 -0.019467815 17 15 0.000006082 -0.000051022 -0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.194262709 RMS 0.055228646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238287338 RMS 0.053286078 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=-2.60687031D-01 EMin= 4.60355380D-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)= 0.07365056 RMS(Int)= 0.00007496 Iteration 2 RMS(Cart)= 0.00006002 RMS(Int)= 0.00004445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004445 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 0.01711 0.00000 0.01490 0.01490 2.03691 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23829 0.00000 0.14451 0.14451 3.05469 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R7 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R8 2.91018 0.23825 0.00000 0.14449 0.14449 3.05467 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 0.01712 0.00000 0.01491 0.01491 2.03691 R12 2.91018 0.23827 0.00000 0.14450 0.14450 3.05468 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R15 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R16 2.91018 0.23829 0.00000 0.14451 0.14451 3.05469 A1 1.91063 -0.00961 0.00000 -0.01260 -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 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A6 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A7 1.91063 -0.00960 0.00000 -0.01258 -0.01266 1.89797 A8 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A9 1.91063 0.00960 0.00000 0.01258 0.01249 1.92313 A10 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A11 1.91063 0.00960 0.00000 0.01258 0.01249 1.92313 A12 1.91063 0.00962 0.00000 0.01261 0.01253 1.92316 A13 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A14 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A15 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A16 1.91063 -0.00961 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 -0.01268 1.89796 A20 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A21 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A22 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A23 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A24 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D20 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D21 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 D22 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D23 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D24 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D25 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D26 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D27 3.14140 0.00001 0.00000 0.00001 0.00001 3.14141 D28 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04721 D29 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D30 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D31 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D32 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D33 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D35 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D36 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.238287 0.000015 NO RMS Force 0.053286 0.000010 NO Maximum Displacement 0.173450 0.000060 NO RMS Displacement 0.073657 0.000040 NO Predicted change in Energy=-1.158219D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318752 1.149001 1.319842 2 1 0 -0.240948 1.155737 1.331526 3 1 0 -1.671655 2.167413 1.331519 4 1 0 -1.671665 0.649919 2.207655 5 6 0 -1.318780 -1.137033 0.000001 6 1 0 -1.671710 -1.656330 0.876132 7 1 0 -1.671708 -1.656331 -0.876131 8 1 0 -0.240979 -1.150549 0.000002 9 6 0 -3.474049 0.387007 0.000000 10 1 0 -3.846007 1.398685 0.000194 11 1 0 -3.846044 -0.118651 -0.876227 12 1 0 -3.846043 -0.118988 0.876032 13 6 0 -1.318753 1.149002 -1.319844 14 1 0 -1.671669 2.167409 -1.331523 15 1 0 -0.240950 1.155750 -1.331518 16 1 0 -1.671653 0.649915 -2.207659 17 15 0 -1.857581 0.386988 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077888 0.000000 3 H 1.077887 1.752259 0.000000 4 H 1.077888 1.752257 1.752256 0.000000 5 C 2.639685 2.862076 3.580060 2.862074 0.000000 6 H 2.862052 3.187818 3.850765 2.663032 1.077884 7 H 3.580052 3.850786 4.415285 3.850783 1.077885 8 H 2.862080 2.663064 3.850798 3.187834 1.077886 9 C 2.639683 3.580063 2.862065 2.862072 2.639676 10 H 2.861962 3.850703 2.662926 3.187679 3.580048 11 H 3.580065 4.415309 3.850740 3.850838 2.862156 12 H 2.862160 3.850858 3.187955 2.663148 2.861976 13 C 2.639686 2.862074 2.862067 3.580067 2.639687 14 H 2.862070 3.187832 2.663043 3.850787 3.580059 15 H 2.862065 2.663044 3.187813 3.850787 2.862082 16 H 3.580068 3.850792 3.850790 4.415314 2.862073 17 P 1.616473 2.231018 2.231015 2.231018 1.616462 6 7 8 9 10 6 H 0.000000 7 H 1.752263 0.000000 8 H 1.752259 1.752259 0.000000 9 C 2.862038 2.862040 3.580059 0.000000 10 H 3.850708 3.850799 4.415294 1.077889 0.000000 11 H 3.187937 2.663118 3.850855 1.077888 1.752263 12 H 2.662921 3.187670 3.850719 1.077889 1.752262 13 C 3.580052 2.862054 2.862084 2.639682 2.862141 14 H 4.415283 3.850762 3.850802 2.862055 2.663109 15 H 3.850791 3.187828 2.663073 3.580061 3.850833 16 H 3.850783 2.663031 3.187831 2.862081 3.187959 17 P 2.230988 2.230988 2.231014 1.616469 2.231002 11 12 13 14 15 11 H 0.000000 12 H 1.752259 0.000000 13 C 2.861981 3.580065 0.000000 14 H 3.187675 3.850820 1.077886 0.000000 15 H 3.850726 4.415307 1.077888 1.752259 0.000000 16 H 2.662964 3.850757 1.077888 1.752256 1.752257 17 P 2.231015 2.231015 1.616473 2.231012 2.231015 16 17 16 H 0.000000 17 P 2.231021 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 -1.037417 -1.239031 0.039339 2 1 0 -0.955358 -1.821715 -0.863760 3 1 0 -0.824775 -1.875587 0.882795 4 1 0 -2.048316 -0.875174 0.126143 5 6 0 -0.334163 0.942428 -1.270091 6 1 0 -1.338833 1.325587 -1.194853 7 1 0 0.351538 1.773245 -1.307423 8 1 0 -0.245883 0.379067 -2.184787 9 6 0 -0.137452 0.861259 1.360993 10 1 0 0.082968 0.243221 2.216147 11 1 0 0.550120 1.691255 1.347014 12 1 0 -1.140332 1.243869 1.459402 13 6 0 1.509033 -0.564659 -0.130238 14 1 0 1.744205 -1.195237 0.711726 15 1 0 1.613628 -1.141386 -1.034830 16 1 0 2.211046 0.252823 -0.157517 17 15 0 -0.000001 0.000003 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0840115 4.0840098 4.0839922 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 288.4803234638 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= 0.607136 -0.515285 0.449370 0.404888 Ang=-105.23 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737345899 A.U. after 12 cycles NFock= 12 Conv=0.38D-09 -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 0.037244563 0.052691130 0.091259345 2 1 0.011427441 0.002690784 0.004660331 3 1 -0.001271978 0.011670831 0.004660039 4 1 -0.001279604 -0.001800965 0.012431923 5 6 0.037260221 -0.105379763 0.000007500 6 1 -0.001274591 -0.009865934 0.007779589 7 1 -0.001271127 -0.009877343 -0.007779046 8 1 0.011425894 -0.005376080 0.000000538 9 6 -0.111793508 -0.000002392 -0.000011218 10 1 -0.008881088 0.008979887 0.000001616 11 1 -0.008880330 -0.004487170 -0.007777262 12 1 -0.008884338 -0.004494518 0.007775893 13 6 0.037263147 0.052692575 -0.091270517 14 1 -0.001273009 0.011671313 -0.004656350 15 1 0.011425108 0.002688399 -0.004658332 16 1 -0.001275906 -0.001800439 -0.012433218 17 15 0.000039106 -0.000000312 0.000009167 ------------------------------------------------------------------- Cartesian Forces: Max 0.111793508 RMS 0.031898221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138439264 RMS 0.031017449 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)= 0.10802922 RMS(Int)= 0.01970753 Iteration 2 RMS(Cart)= 0.03938560 RMS(Int)= 0.00024889 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01150 0.02981 0.00000 0.02981 2.06673 R2 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R3 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R4 3.05469 0.13841 0.28903 0.00000 0.28903 3.34372 R5 2.03691 0.01149 0.02980 0.00000 0.02980 2.06670 R6 2.03691 0.01150 0.02980 0.00000 0.02980 2.06671 R7 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R8 3.05467 0.13842 0.28898 0.00000 0.28898 3.34365 R9 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R11 2.03691 0.01150 0.02981 0.00000 0.02981 2.06673 R12 3.05468 0.13844 0.28901 0.00000 0.28901 3.34369 R13 2.03691 0.01150 0.02981 0.00000 0.02981 2.06671 R14 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R15 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R16 3.05469 0.13842 0.28903 0.00000 0.28903 3.34372 A1 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A2 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A3 1.92315 0.00520 0.02503 0.00000 0.02455 1.94770 A4 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A5 1.92315 0.00520 0.02503 0.00000 0.02455 1.94770 A6 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A7 1.89797 -0.00533 -0.02533 0.00000 -0.02577 1.87220 A8 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A9 1.92313 0.00519 0.02499 0.00000 0.02451 1.94764 A10 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A11 1.92313 0.00520 0.02499 0.00000 0.02451 1.94764 A12 1.92316 0.00519 0.02505 0.00000 0.02458 1.94774 A13 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A14 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A15 1.92313 0.00519 0.02500 0.00000 0.02452 1.94765 A16 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A17 1.92315 0.00520 0.02503 0.00000 0.02456 1.94771 A18 1.92315 0.00520 0.02503 0.00000 0.02456 1.94771 A19 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87216 A20 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A21 1.92314 0.00519 0.02502 0.00000 0.02454 1.94768 A22 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A23 1.92315 0.00520 0.02503 0.00000 0.02455 1.94769 A24 1.92315 0.00519 0.02504 0.00000 0.02456 1.94772 A25 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A26 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A27 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A30 1.91063 -0.00001 -0.00001 0.00000 -0.00001 1.91062 D1 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D2 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D3 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D4 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D5 -1.04719 0.00000 0.00001 0.00000 0.00001 -1.04718 D6 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04718 D7 -1.04719 0.00000 0.00001 0.00000 0.00001 -1.04719 D8 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D9 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14157 D10 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D11 -1.04719 0.00000 0.00001 0.00000 0.00001 -1.04718 D12 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D13 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D14 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D15 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D20 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D21 -1.04738 0.00000 0.00001 0.00000 0.00001 -1.04737 D22 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14138 D23 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D24 1.04701 0.00000 0.00001 0.00000 0.00001 1.04702 D25 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D26 1.04701 0.00000 0.00001 0.00000 0.00001 1.04701 D27 3.14141 0.00000 0.00002 0.00000 0.00002 3.14143 D28 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D29 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D30 1.04718 0.00000 -0.00001 0.00000 -0.00001 1.04717 D31 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D32 -1.04721 0.00000 0.00000 0.00000 -0.00001 -1.04722 D33 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D34 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D35 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D36 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04722 Item Value Threshold Converged? Maximum Force 0.138439 0.000015 NO RMS Force 0.031017 0.000010 NO Maximum Displacement 0.346697 0.000060 NO RMS Displacement 0.147236 0.000040 NO Predicted change in Energy=-4.724046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267771 1.221098 1.444716 2 1 0 -0.174858 1.241364 1.479822 3 1 0 -1.612975 2.258255 1.479802 4 1 0 -1.612970 0.732927 2.360482 5 6 0 -1.267800 -1.281231 0.000002 6 1 0 -1.613049 -1.830143 0.880670 7 1 0 -1.613046 -1.830148 -0.880666 8 1 0 -0.174896 -1.321815 0.000004 9 6 0 -3.626976 0.386990 -0.000001 10 1 0 -4.029434 1.403914 0.000191 11 1 0 -4.029508 -0.121282 -0.880758 12 1 0 -4.029506 -0.121614 0.880565 13 6 0 -1.267774 1.221100 -1.444721 14 1 0 -1.612994 2.258251 -1.479799 15 1 0 -0.174862 1.241378 -1.479813 16 1 0 -1.612956 0.732930 -2.360492 17 15 0 -1.857571 0.386969 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093665 0.000000 3 H 1.093660 1.761321 0.000000 4 H 1.093664 1.761317 1.761313 0.000000 5 C 2.889437 3.122159 3.851872 3.122153 0.000000 6 H 3.122088 3.444058 4.132065 2.959590 1.093653 7 H 3.851846 4.132127 4.720895 4.132117 1.093655 8 H 3.122175 2.959687 4.132163 3.444107 1.093657 9 C 2.889428 3.851877 3.122123 3.122143 2.889407 10 H 3.121995 4.132008 2.959463 3.443907 3.851834 11 H 3.851883 4.720961 4.132078 4.132186 3.122219 12 H 3.122230 4.132207 3.444195 2.959736 3.122038 13 C 2.889437 3.122151 3.122128 3.851888 2.889444 14 H 3.122123 3.444075 2.959601 4.132114 3.851870 15 H 3.122136 2.959635 3.444057 4.132135 3.122167 16 H 3.851892 4.132148 4.132127 4.720974 3.122165 17 P 1.769420 2.398207 2.398199 2.398208 1.769385 6 7 8 9 10 6 H 0.000000 7 H 1.761336 0.000000 8 H 1.761322 1.761323 0.000000 9 C 3.122045 3.122048 3.851866 0.000000 10 H 4.131983 4.132070 4.720917 1.093667 0.000000 11 H 3.444141 2.959647 4.132197 1.093665 1.761333 12 H 2.959448 3.443878 4.132056 1.093666 1.761333 13 C 3.851849 3.122096 3.122183 2.889427 3.122172 14 H 4.720888 4.132065 4.132168 3.122106 2.959636 15 H 4.132131 3.444070 2.959698 3.851872 4.132137 16 H 4.132128 2.959604 3.444116 3.122158 3.444185 17 P 2.398117 2.398118 2.398194 1.769406 2.398159 11 12 13 14 15 11 H 0.000000 12 H 1.761323 0.000000 13 C 3.122053 3.851882 0.000000 14 H 3.443917 4.132143 1.093658 0.000000 15 H 4.132070 4.720954 1.093663 1.761322 0.000000 16 H 2.959563 4.132119 1.093663 1.761313 1.761315 17 P 2.398199 2.398199 1.769419 2.398189 2.398200 16 17 16 H 0.000000 17 P 2.398215 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 0.092140 -1.767012 -0.001490 2 1 0 0.504912 -2.147768 -0.939972 3 1 0 0.728561 -2.137556 0.807062 4 1 0 -0.894171 -2.221623 0.127432 5 6 0 -1.040384 0.537480 -1.326463 6 1 0 -2.054189 0.138848 -1.229662 7 1 0 -1.121790 1.627654 -1.357712 8 1 0 -0.655170 0.212743 -2.297154 9 6 0 -0.673474 0.554187 1.539505 10 1 0 -0.055715 0.239829 2.385471 11 1 0 -0.745819 1.644781 1.577907 12 1 0 -1.678465 0.156131 1.705788 13 6 0 1.621726 0.675341 -0.211542 14 1 0 2.295279 0.364113 0.591920 15 1 0 2.071668 0.353917 -1.155120 16 1 0 1.604987 1.768867 -0.215783 17 15 0 -0.000009 0.000006 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4483872 3.4483797 3.4483381 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 267.4194551941 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= 0.930400 -0.019940 -0.019957 -0.365459 Ang= -43.01 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822931085 A.U. after 12 cycles NFock= 12 Conv=0.43D-09 -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 0.008432690 0.011923769 0.020649500 2 1 0.000594729 -0.001256686 -0.002175335 3 1 -0.001381433 0.000142931 -0.002178910 4 1 -0.001383811 -0.001955370 -0.000966236 5 6 0.008431941 -0.023849008 -0.000003607 6 1 -0.001382190 0.001804439 0.001213293 7 1 -0.001383227 0.001804552 -0.001214009 8 1 0.000595703 0.002510203 -0.000001050 9 6 -0.025307320 0.000001089 0.000006134 10 1 0.002168300 0.001394226 -0.000000802 11 1 0.002167520 -0.000699188 -0.001209398 12 1 0.002173482 -0.000697120 0.001208062 13 6 0.008427424 0.011919913 -0.020655915 14 1 -0.001381141 0.000144989 0.002171714 15 1 0.000593096 -0.001256291 0.002176988 16 1 -0.001387185 -0.001957861 0.000973429 17 15 0.000021422 0.000025413 0.000006141 ------------------------------------------------------------------- Cartesian Forces: Max 0.025307320 RMS 0.007194402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018803239 RMS 0.004372162 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=-1.75719373D-03 EMin= 4.60355379D-02 Quartic linear search produced a step of 0.22321. Iteration 1 RMS(Cart)= 0.02493138 RMS(Int)= 0.00014007 Iteration 2 RMS(Cart)= 0.00013283 RMS(Int)= 0.00008751 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00050 0.00665 -0.00192 0.00473 2.07146 R2 2.06672 0.00050 0.00665 -0.00192 0.00474 2.07146 R3 2.06672 0.00050 0.00665 -0.00192 0.00474 2.07146 R4 3.34372 0.01878 0.06451 0.00852 0.07303 3.41675 R5 2.06670 0.00051 0.00665 -0.00190 0.00475 2.07146 R6 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R7 2.06671 0.00050 0.00665 -0.00191 0.00474 2.07145 R8 3.34365 0.01880 0.06450 0.00856 0.07307 3.41672 R9 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R10 2.06673 0.00050 0.00665 -0.00191 0.00474 2.07147 R11 2.06673 0.00050 0.00665 -0.00194 0.00472 2.07145 R12 3.34369 0.01880 0.06451 0.00855 0.07306 3.41675 R13 2.06671 0.00050 0.00665 -0.00191 0.00474 2.07146 R14 2.06672 0.00050 0.00665 -0.00192 0.00474 2.07146 R15 2.06672 0.00050 0.00665 -0.00194 0.00472 2.07144 R16 3.34372 0.01878 0.06451 0.00851 0.07303 3.41674 A1 1.87216 0.00261 -0.00576 0.02123 0.01531 1.88747 A2 1.87215 0.00261 -0.00576 0.02122 0.01530 1.88745 A3 1.94770 -0.00243 0.00548 -0.01971 -0.01439 1.93331 A4 1.87215 0.00261 -0.00576 0.02123 0.01531 1.88746 A5 1.94770 -0.00243 0.00548 -0.01977 -0.01445 1.93324 A6 1.94771 -0.00243 0.00548 -0.01975 -0.01444 1.93327 A7 1.87220 0.00260 -0.00575 0.02117 0.01526 1.88746 A8 1.87218 0.00261 -0.00576 0.02119 0.01528 1.88746 A9 1.94764 -0.00242 0.00547 -0.01968 -0.01437 1.93327 A10 1.87218 0.00261 -0.00576 0.02119 0.01528 1.88746 A11 1.94764 -0.00242 0.00547 -0.01972 -0.01441 1.93322 A12 1.94774 -0.00243 0.00549 -0.01972 -0.01440 1.93333 A13 1.87217 0.00261 -0.00576 0.02119 0.01528 1.88745 A14 1.87217 0.00261 -0.00576 0.02122 0.01530 1.88747 A15 1.94765 -0.00242 0.00547 -0.01970 -0.01439 1.93326 A16 1.87215 0.00261 -0.00576 0.02121 0.01529 1.88745 A17 1.94771 -0.00243 0.00548 -0.01973 -0.01441 1.93330 A18 1.94771 -0.00243 0.00548 -0.01975 -0.01444 1.93327 A19 1.87216 0.00261 -0.00576 0.02120 0.01529 1.88745 A20 1.87215 0.00261 -0.00576 0.02123 0.01531 1.88746 A21 1.94768 -0.00242 0.00548 -0.01966 -0.01435 1.93333 A22 1.87215 0.00262 -0.00576 0.02125 0.01533 1.88748 A23 1.94769 -0.00243 0.00548 -0.01976 -0.01444 1.93325 A24 1.94772 -0.00244 0.00548 -0.01982 -0.01450 1.93322 A25 1.91065 0.00000 0.00000 0.00005 0.00005 1.91070 A26 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A27 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A28 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A29 1.91066 0.00000 0.00000 -0.00004 -0.00003 1.91062 A30 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 D1 1.04721 0.00000 0.00000 -0.00002 -0.00002 1.04719 D2 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D3 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04724 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D5 -1.04718 0.00000 0.00000 -0.00002 -0.00002 -1.04720 D6 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D7 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04721 D8 1.04721 0.00000 0.00000 -0.00004 -0.00004 1.04717 D9 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D10 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D11 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D12 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.04719 0.00000 0.00000 0.00000 -0.00001 1.04718 D15 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04717 D16 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D17 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D18 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D19 1.04699 0.00000 0.00000 0.00001 0.00001 1.04701 D20 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D21 -1.04737 0.00000 0.00000 0.00000 0.00000 -1.04737 D22 3.14138 0.00000 0.00000 0.00001 0.00001 3.14140 D23 -1.04740 0.00000 0.00000 0.00006 0.00005 -1.04734 D24 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 D25 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D26 1.04701 0.00000 0.00000 0.00004 0.00004 1.04705 D27 3.14143 0.00000 0.00000 -0.00002 -0.00002 3.14141 D28 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04718 D29 3.14157 0.00000 0.00000 -0.00004 -0.00005 3.14152 D30 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D31 1.04720 0.00000 0.00000 0.00003 0.00003 1.04723 D32 -1.04722 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D33 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D34 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D35 1.04718 0.00000 0.00000 -0.00005 -0.00005 1.04713 D36 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04722 Item Value Threshold Converged? Maximum Force 0.018803 0.000015 NO RMS Force 0.004372 0.000010 NO Maximum Displacement 0.073013 0.000060 NO RMS Displacement 0.024830 0.000040 NO Predicted change in Energy=-1.886135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254893 1.239358 1.476296 2 1 0 -0.159006 1.251779 1.497847 3 1 0 -1.608513 2.276698 1.497733 4 1 0 -1.608527 0.739320 2.385415 5 6 0 -1.254923 -1.317672 -0.000039 6 1 0 -1.608557 -1.854974 0.887562 7 1 0 -1.608578 -1.854876 -0.887693 8 1 0 -0.159041 -1.342587 -0.000053 9 6 0 -3.665613 0.386996 0.000022 10 1 0 -4.054292 1.411942 0.000198 11 1 0 -4.054334 -0.125315 -0.887691 12 1 0 -4.054299 -0.125631 0.887552 13 6 0 -1.254878 1.239320 -1.476265 14 1 0 -1.608461 2.276672 -1.497822 15 1 0 -0.158989 1.251718 -1.497749 16 1 0 -1.608494 0.739202 -2.385333 17 15 0 -1.857548 0.386994 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096170 0.000000 3 H 1.096167 1.775256 0.000000 4 H 1.096171 1.775247 1.775250 0.000000 5 C 2.952620 3.169664 3.909967 3.169644 0.000000 6 H 3.169634 3.482178 4.176485 2.995652 1.096168 7 H 3.909964 4.176525 4.770761 4.176493 1.096171 8 H 3.169691 2.995737 4.176549 3.482213 1.096165 9 C 2.952537 3.909939 3.169507 3.169517 2.952510 10 H 3.169430 4.176346 2.995371 3.481875 3.909893 11 H 3.909941 4.770824 4.176357 4.176457 3.169597 12 H 3.169619 4.176485 3.482151 2.995587 3.169429 13 C 2.952561 3.169611 3.169523 3.909942 2.952533 14 H 3.169607 3.482148 2.995554 4.176480 3.909943 15 H 3.169559 2.995596 3.482041 4.176443 3.169538 16 H 3.909907 4.176463 4.176373 4.770749 3.169444 17 P 1.808067 2.424125 2.424076 2.424099 1.808049 6 7 8 9 10 6 H 0.000000 7 H 1.775255 0.000000 8 H 1.775245 1.775246 0.000000 9 C 3.169486 3.169451 3.909924 0.000000 10 H 4.176336 4.176358 4.770787 1.096169 0.000000 11 H 3.482108 2.995514 4.176477 1.096175 1.775248 12 H 2.995377 3.481857 4.176345 1.096163 1.775255 13 C 3.909914 3.169475 3.169591 2.952546 3.169616 14 H 4.770803 4.176356 4.176502 3.169588 2.995649 15 H 4.176421 3.482012 2.995582 3.909920 4.176470 16 H 4.176314 2.995358 3.482000 3.169496 3.482135 17 P 2.424077 2.424046 2.424124 1.808065 2.424088 11 12 13 14 15 11 H 0.000000 12 H 1.775243 0.000000 13 C 3.169480 3.909921 0.000000 14 H 3.481967 4.176505 1.096168 0.000000 15 H 4.176375 4.770764 1.096169 1.775246 0.000000 16 H 2.995406 4.176323 1.096160 1.775244 1.775259 17 P 2.424120 2.424089 1.808063 2.424141 2.424080 16 17 16 H 0.000000 17 P 2.424045 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 1.617230 -0.147670 -0.794941 2 1 0 1.712611 0.569639 -1.618323 3 1 0 2.422389 0.047535 -0.077170 4 1 0 1.759696 -1.155451 -1.201970 5 6 0 -1.300075 -0.328212 -1.212916 6 1 0 -1.200126 -1.338622 -1.626035 7 1 0 -2.291313 -0.244187 -0.752505 8 1 0 -1.247296 0.386463 -2.042393 9 6 0 -0.119394 -1.196634 1.350120 10 1 0 0.660639 -1.016813 2.098985 11 1 0 -1.093418 -1.125163 1.847886 12 1 0 -0.002409 -2.219675 0.974254 13 6 0 -0.197760 1.672517 0.657764 14 1 0 0.580982 1.894254 1.396667 15 1 0 -0.128850 2.416346 -0.144456 16 1 0 -1.173010 1.785587 1.145280 17 15 0 0.000007 0.000006 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3251918 3.3251131 3.3250441 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 263.1419977501 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= 0.751159 -0.289133 -0.018255 -0.593152 Ang= -82.62 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826598161 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -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 0.002768677 0.003917900 0.006798651 2 1 -0.001548489 -0.000845831 -0.001466150 3 1 -0.000279163 -0.001740179 -0.001463210 4 1 -0.000281091 -0.000396851 -0.002241785 5 6 0.002775200 -0.007856402 -0.000003814 6 1 -0.000277736 0.002136121 -0.000775372 7 1 -0.000282369 0.002137616 0.000779163 8 1 -0.001546442 0.001693796 -0.000000731 9 6 -0.008332109 0.000000742 -0.000010003 10 1 0.002111628 -0.000896646 0.000000796 11 1 0.002109037 0.000450229 0.000779492 12 1 0.002110503 0.000445311 -0.000773614 13 6 0.002778806 0.003925473 -0.006794590 14 1 -0.000282233 -0.001741552 0.001466407 15 1 -0.001548252 -0.000845334 0.001461961 16 1 -0.000279476 -0.000398221 0.002233048 17 15 0.000003511 0.000013829 0.000009752 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332109 RMS 0.002583589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003727 RMS 0.001176204 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 4.9216D-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 0.38336 0.64821 0.64821 0.64821 RFO step: Lambda=-4.76184530D-04 EMin= 4.60355357D-02 Quartic linear search produced a step of 0.23223. Iteration 1 RMS(Cart)= 0.00542608 RMS(Int)= 0.00008649 Iteration 2 RMS(Cart)= 0.00007412 RMS(Int)= 0.00005411 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07146 -0.00159 0.00110 -0.00514 -0.00405 2.06742 R2 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R3 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R4 3.41675 0.00199 0.01696 -0.00090 0.01606 3.43282 R5 2.07146 -0.00158 0.00110 -0.00514 -0.00404 2.06742 R6 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R7 2.07145 -0.00158 0.00110 -0.00514 -0.00404 2.06741 R8 3.41672 0.00200 0.01697 -0.00088 0.01609 3.43281 R9 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R10 2.07147 -0.00159 0.00110 -0.00516 -0.00406 2.06742 R11 2.07145 -0.00158 0.00110 -0.00513 -0.00403 2.06741 R12 3.41675 0.00200 0.01697 -0.00088 0.01608 3.43283 R13 2.07146 -0.00159 0.00110 -0.00515 -0.00404 2.06741 R14 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R15 2.07144 -0.00158 0.00110 -0.00512 -0.00402 2.06742 R16 3.41674 0.00200 0.01696 -0.00088 0.01608 3.43283 A1 1.88747 0.00171 0.00356 0.00941 0.01287 1.90034 A2 1.88745 0.00171 0.00355 0.00943 0.01289 1.90034 A3 1.93331 -0.00164 -0.00334 -0.00904 -0.01248 1.92083 A4 1.88746 0.00171 0.00356 0.00942 0.01288 1.90034 A5 1.93324 -0.00163 -0.00336 -0.00898 -0.01243 1.92081 A6 1.93327 -0.00164 -0.00335 -0.00899 -0.01245 1.92082 A7 1.88746 0.00171 0.00354 0.00941 0.01286 1.90032 A8 1.88746 0.00171 0.00355 0.00942 0.01287 1.90032 A9 1.93327 -0.00163 -0.00334 -0.00898 -0.01241 1.92085 A10 1.88746 0.00171 0.00355 0.00944 0.01289 1.90035 A11 1.93322 -0.00163 -0.00335 -0.00899 -0.01244 1.92079 A12 1.93333 -0.00164 -0.00335 -0.00904 -0.01249 1.92084 A13 1.88745 0.00171 0.00355 0.00943 0.01288 1.90032 A14 1.88747 0.00171 0.00355 0.00943 0.01289 1.90036 A15 1.93326 -0.00164 -0.00334 -0.00903 -0.01247 1.92079 A16 1.88745 0.00171 0.00355 0.00942 0.01287 1.90032 A17 1.93330 -0.00163 -0.00335 -0.00896 -0.01241 1.92089 A18 1.93327 -0.00164 -0.00335 -0.00902 -0.01248 1.92079 A19 1.88745 0.00171 0.00355 0.00943 0.01288 1.90034 A20 1.88746 0.00171 0.00356 0.00942 0.01288 1.90034 A21 1.93333 -0.00164 -0.00333 -0.00905 -0.01248 1.92086 A22 1.88748 0.00171 0.00356 0.00938 0.01285 1.90033 A23 1.93325 -0.00163 -0.00335 -0.00898 -0.01244 1.92082 A24 1.93322 -0.00163 -0.00337 -0.00895 -0.01242 1.92080 A25 1.91070 0.00000 0.00001 -0.00002 -0.00001 1.91069 A26 1.91061 0.00000 0.00000 0.00000 -0.00001 1.91061 A27 1.91064 0.00000 0.00000 0.00001 0.00002 1.91065 A28 1.91060 0.00000 -0.00001 0.00002 0.00002 1.91062 A29 1.91062 0.00000 -0.00001 -0.00001 -0.00002 1.91060 A30 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04719 0.00000 0.00000 -0.00001 -0.00002 1.04717 D2 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14157 D3 -1.04724 0.00000 0.00000 0.00001 0.00000 -1.04723 D4 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D5 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D6 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D7 -1.04721 0.00000 -0.00001 -0.00001 -0.00002 -1.04723 D8 1.04717 0.00000 -0.00001 0.00000 0.00000 1.04717 D9 3.14154 0.00000 -0.00001 0.00001 0.00000 3.14155 D10 1.04721 0.00000 0.00000 -0.00005 -0.00005 1.04717 D11 -1.04718 0.00000 0.00000 -0.00004 -0.00004 -1.04722 D12 -3.14154 0.00000 0.00001 -0.00005 -0.00004 -3.14158 D13 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14154 D14 1.04718 0.00000 0.00000 -0.00003 -0.00003 1.04715 D15 -1.04717 0.00000 0.00001 -0.00004 -0.00003 -1.04721 D16 -1.04721 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D17 3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14155 D18 1.04722 0.00000 0.00000 -0.00004 -0.00003 1.04719 D19 1.04701 0.00000 0.00000 -0.00001 -0.00001 1.04700 D20 3.14146 0.00000 0.00001 -0.00003 -0.00002 3.14144 D21 -1.04737 0.00000 0.00000 -0.00003 -0.00003 -1.04740 D22 3.14140 0.00000 0.00000 0.00000 0.00001 3.14140 D23 -1.04734 0.00000 0.00001 -0.00001 0.00000 -1.04734 D24 1.04702 0.00000 0.00000 -0.00001 -0.00001 1.04700 D25 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04739 D26 1.04705 0.00000 0.00001 -0.00001 0.00000 1.04705 D27 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D28 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D29 3.14152 0.00000 -0.00001 0.00002 0.00001 3.14153 D30 1.04718 0.00000 0.00000 -0.00001 0.00000 1.04718 D31 1.04723 0.00000 0.00001 -0.00002 -0.00001 1.04722 D32 -1.04725 0.00000 -0.00001 0.00001 0.00000 -1.04724 D33 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D34 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D35 1.04713 0.00000 -0.00001 0.00001 0.00000 1.04713 D36 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.002004 0.000015 NO RMS Force 0.001176 0.000010 NO Maximum Displacement 0.016103 0.000060 NO RMS Displacement 0.005450 0.000040 NO Predicted change in Energy=-3.335947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252081 1.243356 1.483250 2 1 0 -0.158109 1.248917 1.492948 3 1 0 -1.611475 2.276623 1.492858 4 1 0 -1.611530 0.735110 2.382905 5 6 0 -1.252077 -1.325688 -0.000036 6 1 0 -1.611459 -1.850723 0.889955 7 1 0 -1.611544 -1.850621 -0.890050 8 1 0 -0.158107 -1.336879 -0.000076 9 6 0 -3.674134 0.387013 0.000016 10 1 0 -4.049262 1.414716 0.000208 11 1 0 -4.049369 -0.126658 -0.890063 12 1 0 -4.049275 -0.126994 0.889939 13 6 0 -1.252036 1.243315 -1.483219 14 1 0 -1.611435 2.276579 -1.492929 15 1 0 -0.158064 1.248884 -1.492870 16 1 0 -1.611433 0.734995 -2.382858 17 15 0 -1.857559 0.386998 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094029 0.000000 3 H 1.094028 1.780015 0.000000 4 H 1.094028 1.780015 1.780013 0.000000 5 C 2.966500 3.170861 3.915935 3.170883 0.000000 6 H 3.170879 3.476147 4.171148 2.985871 1.094030 7 H 3.915924 4.171126 4.765753 4.171120 1.094028 8 H 3.170906 2.985878 4.171154 3.476230 1.094027 9 C 2.966420 3.915886 3.170768 3.170752 2.966430 10 H 3.170646 4.170951 2.985581 3.475866 3.915873 11 H 3.915913 4.765801 4.171019 4.171093 3.170909 12 H 3.170832 4.171083 3.476170 2.985762 3.170685 13 C 2.966469 3.170849 3.170798 3.915919 2.966413 14 H 3.170855 3.476163 2.985787 4.171116 3.915890 15 H 3.170834 2.985818 3.476093 4.171110 3.170778 16 H 3.915910 4.171108 4.171066 4.765763 3.170708 17 P 1.816568 2.420716 2.420703 2.420712 1.816563 6 7 8 9 10 6 H 0.000000 7 H 1.780006 0.000000 8 H 1.780006 1.780018 0.000000 9 C 3.170818 3.170726 3.915897 0.000000 10 H 4.171046 4.171026 4.765749 1.094027 0.000000 11 H 3.476244 2.985806 4.171167 1.094029 1.780005 12 H 2.985664 3.475886 4.170988 1.094028 1.780026 13 C 3.915892 3.170731 3.170772 2.966446 3.170868 14 H 4.765790 4.171000 4.171073 3.170816 2.985844 15 H 4.171064 3.476050 2.985733 3.915901 4.171115 16 H 4.171001 2.985613 3.475985 3.170792 3.476209 17 P 2.420732 2.420680 2.420721 1.816576 2.420695 11 12 13 14 15 11 H 0.000000 12 H 1.780002 0.000000 13 C 3.170761 3.915887 0.000000 14 H 3.475991 4.171125 1.094028 0.000000 15 H 4.171060 4.765747 1.094029 1.780013 0.000000 16 H 2.985702 4.171007 1.094031 1.780015 1.780011 17 P 2.420769 2.420695 1.816573 2.420742 2.420713 16 17 16 H 0.000000 17 P 2.420701 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 1.482121 0.548053 -0.896069 2 1 0 1.209499 1.286266 -1.656081 3 1 0 2.194344 1.002191 -0.200803 4 1 0 1.960799 -0.304745 -1.386478 5 6 0 -1.170956 -0.750863 -1.168328 6 1 0 -0.709610 -1.612112 -1.660580 7 1 0 -2.067856 -1.084616 -0.638163 8 1 0 -1.460928 -0.021101 -1.930076 9 6 0 0.470467 -1.224331 1.256804 10 1 0 1.176285 -0.781772 1.965928 11 1 0 -0.415731 -1.561071 1.802844 12 1 0 0.942372 -2.088719 0.780320 13 6 0 -0.781637 1.427134 0.807619 14 1 0 -0.084156 1.886991 1.513982 15 1 0 -1.069021 2.171087 0.058724 16 1 0 -1.676063 1.107523 1.350533 17 15 0 0.000007 0.000008 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3065895 3.3065006 3.3064577 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 262.5707012295 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= 0.978497 -0.035113 -0.035188 -0.200181 Ang= -23.81 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826996715 A.U. after 8 cycles NFock= 8 Conv=0.94D-09 -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 0.000322284 0.000451458 0.000785858 2 1 -0.000447962 -0.000147790 -0.000255996 3 1 0.000011734 -0.000469744 -0.000250590 4 1 0.000011768 0.000018486 -0.000528069 5 6 0.000325688 -0.000910847 -0.000001765 6 1 0.000012048 0.000453613 -0.000279232 7 1 0.000012827 0.000448223 0.000278637 8 1 -0.000446020 0.000291802 -0.000001842 9 6 -0.000953988 -0.000001008 -0.000001903 10 1 0.000417411 -0.000322458 0.000002379 11 1 0.000431136 0.000157893 0.000281187 12 1 0.000424601 0.000164655 -0.000276603 13 6 0.000324859 0.000458328 -0.000791093 14 1 0.000009732 -0.000467874 0.000250822 15 1 -0.000444297 -0.000146298 0.000251026 16 1 0.000013898 0.000018183 0.000532677 17 15 -0.000025720 0.000003376 0.000004506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953988 RMS 0.000373401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451079 RMS 0.000243076 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= -3.99D-04 DEPred=-3.34D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1381D-01 Trust test= 1.19D+00 RLast= 7.13D-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 0.08489 0.08489 0.08489 Eigenvalues --- 0.11727 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 0.28800 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=-8.60346314D-06 EMin= 4.60354790D-02 Quartic linear search produced a step of 0.15338. Iteration 1 RMS(Cart)= 0.00172362 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06742 -0.00045 -0.00062 -0.00070 -0.00132 2.06609 R2 2.06741 -0.00045 -0.00062 -0.00070 -0.00132 2.06609 R3 2.06741 -0.00045 -0.00062 -0.00069 -0.00131 2.06610 R4 3.43282 -0.00031 0.00246 -0.00217 0.00030 3.43311 R5 2.06742 -0.00045 -0.00062 -0.00070 -0.00132 2.06610 R6 2.06741 -0.00045 -0.00062 -0.00069 -0.00131 2.06610 R7 2.06741 -0.00045 -0.00062 -0.00070 -0.00132 2.06609 R8 3.43281 -0.00030 0.00247 -0.00215 0.00031 3.43312 R9 2.06741 -0.00045 -0.00062 -0.00069 -0.00131 2.06610 R10 2.06742 -0.00045 -0.00062 -0.00070 -0.00132 2.06609 R11 2.06741 -0.00045 -0.00062 -0.00070 -0.00132 2.06610 R12 3.43283 -0.00032 0.00247 -0.00219 0.00028 3.43311 R13 2.06741 -0.00045 -0.00062 -0.00069 -0.00132 2.06610 R14 2.06742 -0.00045 -0.00062 -0.00069 -0.00131 2.06610 R15 2.06742 -0.00045 -0.00062 -0.00071 -0.00133 2.06609 R16 3.43283 -0.00030 0.00247 -0.00215 0.00032 3.43314 A1 1.90034 0.00030 0.00197 0.00033 0.00229 1.90263 A2 1.90034 0.00030 0.00198 0.00032 0.00228 1.90262 A3 1.92083 -0.00030 -0.00191 -0.00037 -0.00230 1.91853 A4 1.90034 0.00029 0.00198 0.00030 0.00226 1.90260 A5 1.92081 -0.00029 -0.00191 -0.00030 -0.00222 1.91859 A6 1.92082 -0.00028 -0.00191 -0.00026 -0.00219 1.91864 A7 1.90032 0.00029 0.00197 0.00031 0.00227 1.90259 A8 1.90032 0.00030 0.00197 0.00032 0.00228 1.90261 A9 1.92085 -0.00029 -0.00190 -0.00034 -0.00225 1.91860 A10 1.90035 0.00029 0.00198 0.00030 0.00226 1.90261 A11 1.92079 -0.00028 -0.00191 -0.00027 -0.00219 1.91860 A12 1.92084 -0.00029 -0.00192 -0.00032 -0.00225 1.91859 A13 1.90032 0.00030 0.00198 0.00035 0.00231 1.90263 A14 1.90036 0.00029 0.00198 0.00029 0.00225 1.90261 A15 1.92079 -0.00028 -0.00191 -0.00024 -0.00217 1.91862 A16 1.90032 0.00030 0.00197 0.00035 0.00231 1.90263 A17 1.92089 -0.00030 -0.00190 -0.00040 -0.00232 1.91857 A18 1.92079 -0.00029 -0.00191 -0.00033 -0.00226 1.91853 A19 1.90034 0.00030 0.00198 0.00032 0.00228 1.90262 A20 1.90034 0.00029 0.00198 0.00031 0.00227 1.90261 A21 1.92086 -0.00029 -0.00191 -0.00030 -0.00223 1.91863 A22 1.90033 0.00029 0.00197 0.00030 0.00226 1.90259 A23 1.92082 -0.00029 -0.00191 -0.00032 -0.00224 1.91857 A24 1.92080 -0.00029 -0.00190 -0.00030 -0.00222 1.91858 A25 1.91069 0.00000 0.00000 -0.00002 -0.00002 1.91067 A26 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A27 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A28 1.91062 0.00000 0.00000 -0.00001 0.00000 1.91061 A29 1.91060 0.00000 0.00000 -0.00001 -0.00002 1.91059 A30 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 D1 1.04717 0.00000 0.00000 -0.00001 -0.00002 1.04716 D2 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D3 -1.04723 0.00000 0.00000 0.00003 0.00003 -1.04721 D4 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14153 D5 -1.04722 0.00000 0.00000 -0.00004 -0.00004 -1.04726 D6 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D7 -1.04723 0.00000 0.00000 -0.00001 -0.00002 -1.04724 D8 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D9 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D10 1.04717 0.00000 -0.00001 0.00001 0.00000 1.04716 D11 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D12 -3.14158 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D13 3.14154 0.00000 -0.00001 0.00001 0.00001 3.14155 D14 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D15 -1.04721 0.00000 0.00000 -0.00003 -0.00004 -1.04724 D16 -1.04725 0.00000 -0.00001 0.00002 0.00001 -1.04723 D17 3.14155 0.00000 0.00000 0.00001 0.00000 3.14155 D18 1.04719 0.00000 0.00000 -0.00003 -0.00003 1.04716 D19 1.04700 0.00000 0.00000 0.00003 0.00003 1.04703 D20 3.14144 0.00000 0.00000 0.00002 0.00002 3.14146 D21 -1.04740 0.00000 0.00000 0.00002 0.00002 -1.04738 D22 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D23 -1.04734 0.00000 0.00000 0.00004 0.00004 -1.04730 D24 1.04700 0.00000 0.00000 0.00005 0.00005 1.04705 D25 -1.04739 0.00000 0.00000 0.00003 0.00003 -1.04735 D26 1.04705 0.00000 0.00000 0.00002 0.00002 1.04707 D27 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D28 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04723 D29 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D30 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D31 1.04722 0.00000 0.00000 -0.00002 -0.00002 1.04720 D32 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D33 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D34 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D35 1.04713 0.00000 0.00000 0.00001 0.00001 1.04713 D36 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 Item Value Threshold Converged? Maximum Force 0.000451 0.000015 NO RMS Force 0.000243 0.000010 NO Maximum Displacement 0.004608 0.000060 NO RMS Displacement 0.001725 0.000040 NO Predicted change in Energy=-1.096100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252032 1.243424 1.483373 2 1 0 -0.158738 1.247708 1.490875 3 1 0 -1.612316 2.275658 1.490875 4 1 0 -1.612382 0.733895 2.381096 5 6 0 -1.252048 -1.325824 -0.000045 6 1 0 -1.612351 -1.848481 0.890117 7 1 0 -1.612427 -1.848442 -0.890201 8 1 0 -0.158754 -1.334545 -0.000089 9 6 0 -3.674319 0.387008 0.000025 10 1 0 -4.046990 1.414869 0.000203 11 1 0 -4.046930 -0.126809 -0.890210 12 1 0 -4.046890 -0.127081 0.890122 13 6 0 -1.251968 1.243406 -1.483343 14 1 0 -1.612278 2.275633 -1.490945 15 1 0 -0.158667 1.247723 -1.490838 16 1 0 -1.612261 0.733788 -2.381033 17 15 0 -1.857596 0.387014 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093328 0.000000 3 H 1.093329 1.780329 0.000000 4 H 1.093334 1.780331 1.780316 0.000000 5 C 2.966743 3.168792 3.914501 3.168930 0.000000 6 H 3.168858 3.472793 4.167666 2.981893 1.093333 7 H 3.914508 4.167599 4.762114 4.167715 1.093335 8 H 3.168887 2.981779 4.167660 3.472970 1.093328 9 C 2.966689 3.914429 3.168831 3.168819 2.966681 10 H 3.168750 4.167560 2.981728 3.472707 3.914474 11 H 3.914447 4.762028 4.167585 4.167647 3.168817 12 H 3.168827 4.167575 3.472926 2.981797 3.168679 13 C 2.966715 3.168776 3.168812 3.914509 2.966668 14 H 3.168880 3.472847 2.981821 4.167692 3.914466 15 H 3.168816 2.981713 3.472803 4.167634 3.168768 16 H 3.914476 4.167555 4.167618 4.762128 3.168731 17 P 1.816725 2.418589 2.418636 2.418676 1.816729 6 7 8 9 10 6 H 0.000000 7 H 1.780319 0.000000 8 H 1.780321 1.780324 0.000000 9 C 3.168815 3.168775 3.914453 0.000000 10 H 4.167597 4.167627 4.762106 1.093335 0.000000 11 H 3.472880 2.981749 4.167596 1.093328 1.780339 12 H 2.981643 3.472642 4.167499 1.093330 1.780327 13 C 3.914455 3.168797 3.168752 2.966746 3.168984 14 H 4.762119 4.167600 4.167586 3.168897 2.981989 15 H 4.167568 3.472811 2.981684 3.914500 4.167757 16 H 4.167558 2.981692 3.472690 3.168876 3.473048 17 P 2.418649 2.418648 2.418642 1.816723 2.418663 11 12 13 14 15 11 H 0.000000 12 H 1.780333 0.000000 13 C 3.168772 3.914481 0.000000 14 H 3.472772 4.167716 1.093331 0.000000 15 H 4.167575 4.762073 1.093335 1.780333 0.000000 16 H 2.981744 4.167610 1.093330 1.780321 1.780312 17 P 2.418616 2.418592 1.816742 2.418684 2.418642 16 17 16 H 0.000000 17 P 2.418644 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 1.193110 1.087915 -0.832746 2 1 0 0.667573 1.773166 -1.503274 3 1 0 1.747199 1.669972 -0.091420 4 1 0 1.898671 0.490064 -1.415958 5 6 0 -0.913323 -0.960681 -1.242336 6 1 0 -0.218532 -1.568969 -1.827680 7 1 0 -1.633901 -1.618439 -0.748876 8 1 0 -1.449552 -0.285800 -1.914914 9 6 0 0.885782 -1.132771 1.110280 10 1 0 1.438509 -0.562058 1.861386 11 1 0 0.174281 -1.791283 1.615744 12 1 0 1.589594 -1.742017 0.536835 13 6 0 -1.165578 1.005533 0.964810 14 1 0 -0.623488 1.587148 1.715300 15 1 0 -1.703030 1.690397 0.303382 16 1 0 -1.887497 0.357776 1.469401 17 15 0 0.000015 0.000004 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079294 3.3078857 3.3077837 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 262.6396175571 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= 0.985016 -0.055261 -0.010448 -0.163037 Ang= -19.86 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009852 A.U. after 8 cycles NFock= 8 Conv=0.33D-09 -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 -0.000031397 -0.000042122 -0.000078202 2 1 -0.000024251 0.000004267 -0.000003163 3 1 0.000004260 -0.000030897 -0.000019677 4 1 0.000005639 0.000009396 -0.000025518 5 6 -0.000027526 0.000085542 0.000009291 6 1 0.000010667 0.000024541 -0.000019569 7 1 0.000011698 0.000012122 0.000020785 8 1 -0.000030270 0.000016710 -0.000001561 9 6 0.000083683 -0.000007443 0.000002959 10 1 0.000004105 -0.000027394 -0.000003900 11 1 0.000016016 0.000008014 0.000019897 12 1 0.000019677 0.000014490 -0.000021375 13 6 -0.000036977 -0.000046201 0.000076343 14 1 0.000002953 -0.000029409 0.000011454 15 1 -0.000025387 0.000001638 -0.000000244 16 1 -0.000003738 0.000000629 0.000038153 17 15 0.000020850 0.000006120 -0.000005675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085542 RMS 0.000029828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158264 RMS 0.000034150 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= -1.31D-05 DEPred=-1.10D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5942D-02 Trust test= 1.20D+00 RLast= 1.20D-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 0.08507 0.08507 0.08507 Eigenvalues --- 0.11986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16259 0.16262 0.26364 Eigenvalues --- 0.36420 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.64821 0.64821 0.64828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.87180726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03307 -0.03307 Iteration 1 RMS(Cart)= 0.00027184 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06609 -0.00002 -0.00004 -0.00002 -0.00007 2.06602 R2 2.06609 -0.00003 -0.00004 -0.00005 -0.00010 2.06600 R3 2.06610 -0.00002 -0.00004 -0.00003 -0.00007 2.06603 R4 3.43311 -0.00015 0.00001 -0.00059 -0.00058 3.43253 R5 2.06610 -0.00003 -0.00004 -0.00004 -0.00009 2.06601 R6 2.06610 -0.00002 -0.00004 -0.00002 -0.00007 2.06604 R7 2.06609 -0.00003 -0.00004 -0.00005 -0.00009 2.06600 R8 3.43312 -0.00014 0.00001 -0.00059 -0.00058 3.43254 R9 2.06610 -0.00002 -0.00004 -0.00002 -0.00007 2.06604 R10 2.06609 -0.00003 -0.00004 -0.00003 -0.00007 2.06602 R11 2.06610 -0.00003 -0.00004 -0.00005 -0.00009 2.06600 R12 3.43311 -0.00012 0.00001 -0.00055 -0.00054 3.43256 R13 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 R14 2.06610 -0.00002 -0.00004 -0.00002 -0.00006 2.06604 R15 2.06609 -0.00003 -0.00004 -0.00005 -0.00009 2.06600 R16 3.43314 -0.00016 0.00001 -0.00061 -0.00060 3.43254 A1 1.90263 0.00001 0.00008 -0.00009 -0.00001 1.90261 A2 1.90262 0.00000 0.00008 -0.00010 -0.00002 1.90260 A3 1.91853 0.00000 -0.00008 0.00016 0.00008 1.91861 A4 1.90260 0.00001 0.00007 -0.00004 0.00003 1.90263 A5 1.91859 -0.00002 -0.00007 -0.00002 -0.00009 1.91850 A6 1.91864 -0.00001 -0.00007 0.00009 0.00001 1.91865 A7 1.90259 0.00001 0.00008 -0.00009 -0.00001 1.90258 A8 1.90261 0.00001 0.00008 -0.00006 0.00002 1.90262 A9 1.91860 -0.00001 -0.00007 0.00007 0.00000 1.91859 A10 1.90261 0.00001 0.00007 -0.00010 -0.00002 1.90259 A11 1.91860 0.00000 -0.00007 0.00015 0.00008 1.91867 A12 1.91859 -0.00002 -0.00007 0.00002 -0.00006 1.91854 A13 1.90263 0.00000 0.00008 -0.00014 -0.00006 1.90258 A14 1.90261 0.00000 0.00007 -0.00011 -0.00004 1.90258 A15 1.91862 0.00001 -0.00007 0.00017 0.00010 1.91872 A16 1.90263 0.00001 0.00008 -0.00008 0.00000 1.90263 A17 1.91857 -0.00001 -0.00008 0.00007 -0.00001 1.91856 A18 1.91853 -0.00001 -0.00007 0.00008 0.00000 1.91854 A19 1.90262 0.00001 0.00008 -0.00010 -0.00002 1.90260 A20 1.90261 0.00002 0.00008 -0.00003 0.00004 1.90265 A21 1.91863 -0.00002 -0.00007 0.00003 -0.00005 1.91858 A22 1.90259 0.00001 0.00007 -0.00004 0.00003 1.90262 A23 1.91857 0.00001 -0.00007 0.00018 0.00010 1.91868 A24 1.91858 -0.00003 -0.00007 -0.00004 -0.00012 1.91847 A25 1.91067 0.00000 0.00000 -0.00002 -0.00002 1.91065 A26 1.91063 0.00001 0.00000 0.00003 0.00004 1.91066 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91061 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91059 0.00001 0.00000 0.00004 0.00004 1.91062 A30 1.91067 -0.00001 0.00000 -0.00006 -0.00006 1.91061 D1 1.04716 0.00000 0.00000 0.00001 0.00000 1.04716 D2 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D3 -1.04721 0.00000 0.00000 -0.00003 -0.00003 -1.04724 D4 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14152 D5 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D6 1.04717 0.00000 0.00000 -0.00005 -0.00005 1.04712 D7 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04727 D8 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04713 D9 3.14158 -0.00001 0.00000 -0.00006 -0.00006 3.14152 D10 1.04716 0.00000 0.00000 -0.00002 -0.00002 1.04715 D11 -1.04723 -0.00001 0.00000 -0.00005 -0.00005 -1.04728 D12 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14155 D13 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D14 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D15 -1.04724 0.00000 0.00000 0.00003 0.00003 -1.04722 D16 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D17 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 D18 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D19 1.04703 0.00000 0.00000 0.00003 0.00003 1.04706 D20 3.14146 0.00000 0.00000 0.00003 0.00003 3.14148 D21 -1.04738 0.00000 0.00000 0.00004 0.00004 -1.04734 D22 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D23 -1.04730 0.00000 0.00000 0.00001 0.00001 -1.04729 D24 1.04705 0.00000 0.00000 0.00002 0.00002 1.04707 D25 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04735 D26 1.04707 0.00000 0.00000 0.00001 0.00001 1.04708 D27 3.14142 0.00000 0.00000 0.00002 0.00002 3.14144 D28 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D29 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 D30 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D31 1.04720 0.00000 0.00000 0.00003 0.00003 1.04722 D32 -1.04722 0.00000 0.00000 0.00002 0.00003 -1.04719 D33 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D34 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D35 1.04713 0.00000 0.00000 0.00006 0.00006 1.04719 D36 -1.04723 0.00000 0.00000 0.00007 0.00007 -1.04716 Item Value Threshold Converged? Maximum Force 0.000158 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.000721 0.000060 NO RMS Displacement 0.000272 0.000040 NO Predicted change in Energy=-1.850437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252081 1.243247 1.483134 2 1 0 -0.158822 1.247555 1.490706 3 1 0 -1.612357 2.275431 1.490550 4 1 0 -1.612443 0.733764 2.380833 5 6 0 -1.252149 -1.325553 -0.000025 6 1 0 -1.612432 -1.848168 0.890114 7 1 0 -1.612472 -1.848220 -0.890132 8 1 0 -0.158905 -1.334226 -0.000069 9 6 0 -3.674005 0.387034 -0.000024 10 1 0 -4.046745 1.414831 0.000118 11 1 0 -4.046578 -0.126767 -0.890237 12 1 0 -4.046601 -0.127019 0.890024 13 6 0 -1.252083 1.243281 -1.483070 14 1 0 -1.612397 2.275462 -1.490595 15 1 0 -0.158818 1.247636 -1.490701 16 1 0 -1.612486 0.733652 -2.380651 17 15 0 -1.857571 0.387007 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093278 1.780251 0.000000 4 H 1.093297 1.780259 1.780264 0.000000 5 C 2.966225 3.168363 3.913905 3.168451 0.000000 6 H 3.168338 3.472346 4.167084 2.981378 1.093287 7 H 3.914006 4.167171 4.761528 4.167236 1.093300 8 H 3.168326 2.981275 4.167024 3.472471 1.093278 9 C 2.966240 3.913986 3.168319 3.168397 2.966200 10 H 3.168426 4.167226 2.981318 3.472388 3.914010 11 H 3.913955 4.761543 4.167029 4.167184 3.168344 12 H 3.168399 4.167145 3.472455 2.981373 3.168223 13 C 2.966204 3.168373 3.168209 3.913977 2.966199 14 H 3.168337 3.472410 2.981145 4.167109 3.913936 15 H 3.168428 2.981407 3.472319 4.167238 3.168406 16 H 3.913874 4.167090 4.166927 4.761484 3.168209 17 P 1.816418 2.418350 2.418250 2.418382 1.816425 6 7 8 9 10 6 H 0.000000 7 H 1.780246 0.000000 8 H 1.780254 1.780242 0.000000 9 C 3.168367 3.168371 3.913907 0.000000 10 H 4.167149 4.167222 4.761577 1.093299 0.000000 11 H 3.472454 2.981321 4.167057 1.093289 1.780241 12 H 2.981196 3.472243 4.166989 1.093281 1.780235 13 C 3.913938 3.168412 3.168261 2.966192 3.168503 14 H 4.761523 4.167171 4.167032 3.168311 2.981436 15 H 4.167167 3.472481 2.981275 3.913987 4.167310 16 H 4.166977 2.981226 3.472202 3.168184 3.472418 17 P 2.418337 2.418408 2.418287 1.816434 2.418451 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 C 3.168230 3.913902 0.000000 14 H 3.472229 4.167087 1.093289 0.000000 15 H 4.167039 4.761553 1.093301 1.780258 0.000000 16 H 2.981016 4.166892 1.093281 1.780275 1.780264 17 P 2.418322 2.418299 1.816424 2.418332 2.418412 16 17 16 H 0.000000 17 P 2.418234 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 1.655896 -0.196891 -0.720199 2 1 0 2.357330 0.486500 -0.234136 3 1 0 2.003674 -1.223770 -0.579387 4 1 0 1.625747 0.025367 -1.790241 5 6 0 -0.565555 1.709296 -0.240511 6 1 0 -0.606998 1.941349 -1.308084 7 1 0 -1.562276 1.836208 0.190471 8 1 0 0.124579 2.402303 0.248072 9 6 0 -1.154695 -1.140279 -0.815996 10 1 0 -0.821176 -2.172007 -0.675972 11 1 0 -2.154338 -1.027944 -0.387774 12 1 0 -1.199262 -0.922605 -1.886460 13 6 0 0.064343 -0.372130 1.776723 14 1 0 0.404079 -1.399912 1.930095 15 1 0 0.757649 0.310331 2.275601 16 1 0 -0.929203 -0.255828 2.217862 17 15 0 0.000017 0.000002 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089241 3.3088815 3.3088565 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 262.6760046075 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= 0.610623 -0.534406 -0.143013 0.566654 Ang=-104.73 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012029 A.U. after 7 cycles NFock= 7 Conv=0.38D-09 -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 -0.000006258 -0.000011900 -0.000005141 2 1 -0.000001198 -0.000000700 -0.000001460 3 1 -0.000001293 0.000007688 0.000001267 4 1 -0.000001392 0.000008426 0.000000257 5 6 -0.000013192 0.000018336 -0.000002047 6 1 0.000000620 0.000004300 0.000002005 7 1 -0.000000301 0.000005916 0.000003073 8 1 0.000008461 -0.000004414 0.000002875 9 6 0.000018524 0.000006243 -0.000001920 10 1 0.000011211 -0.000001153 -0.000000890 11 1 -0.000001219 -0.000003694 0.000000512 12 1 -0.000004156 -0.000004749 0.000003335 13 6 -0.000000208 -0.000010891 0.000023211 14 1 -0.000003055 0.000000540 -0.000004262 15 1 -0.000007736 -0.000004138 0.000004352 16 1 -0.000000501 0.000004409 -0.000009263 17 15 0.000001692 -0.000014218 -0.000015906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023211 RMS 0.000007609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024360 RMS 0.000006052 Search for a local minimum. Step number 7 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 7 DE= -2.18D-06 DEPred=-1.85D-07 R= 1.18D+01 TightC=F SS= 1.41D+00 RLast= 1.23D-03 DXNew= 8.4853D-01 3.6907D-03 Trust test= 1.18D+01 RLast= 1.23D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04593 0.04604 0.04604 0.04607 0.08280 Eigenvalues --- 0.08312 0.08318 0.08495 0.08506 0.08506 Eigenvalues --- 0.08506 0.08507 0.08507 0.08507 0.08515 Eigenvalues --- 0.11718 0.15860 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16190 0.16258 0.16546 0.23620 Eigenvalues --- 0.36627 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37906 0.64799 0.64821 0.65078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11154 -0.11503 0.00349 Iteration 1 RMS(Cart)= 0.00006524 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06600 0.00001 -0.00001 0.00002 0.00002 2.06601 R3 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R4 3.43253 -0.00001 -0.00007 -0.00002 -0.00009 3.43245 R5 2.06601 0.00000 -0.00001 0.00000 -0.00001 2.06601 R6 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06602 R7 2.06600 0.00001 -0.00001 0.00003 0.00002 2.06602 R8 3.43254 -0.00002 -0.00007 -0.00005 -0.00012 3.43243 R9 2.06604 0.00000 0.00000 -0.00001 -0.00002 2.06602 R10 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R11 2.06600 0.00001 -0.00001 0.00002 0.00002 2.06602 R12 3.43256 -0.00002 -0.00006 -0.00005 -0.00012 3.43245 R13 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R14 2.06604 -0.00001 0.00000 -0.00002 -0.00003 2.06601 R15 2.06600 0.00001 -0.00001 0.00002 0.00001 2.06601 R16 3.43254 -0.00002 -0.00007 -0.00004 -0.00011 3.43243 A1 1.90261 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A2 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A3 1.91861 0.00000 0.00002 -0.00003 -0.00002 1.91860 A4 1.90263 -0.00001 0.00000 -0.00004 -0.00005 1.90258 A5 1.91850 0.00000 0.00000 0.00003 0.00002 1.91852 A6 1.91865 0.00001 0.00001 0.00005 0.00006 1.91871 A7 1.90258 0.00001 -0.00001 0.00003 0.00002 1.90260 A8 1.90262 0.00000 -0.00001 -0.00002 -0.00002 1.90260 A9 1.91859 0.00000 0.00001 -0.00003 -0.00002 1.91857 A10 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A11 1.91867 -0.00001 0.00002 -0.00005 -0.00004 1.91863 A12 1.91854 0.00001 0.00000 0.00007 0.00007 1.91860 A13 1.90258 0.00001 -0.00001 0.00004 0.00003 1.90260 A14 1.90258 0.00001 -0.00001 0.00003 0.00002 1.90260 A15 1.91872 -0.00002 0.00002 -0.00011 -0.00009 1.91862 A16 1.90263 0.00000 -0.00001 -0.00002 -0.00003 1.90260 A17 1.91856 0.00000 0.00001 0.00003 0.00004 1.91860 A18 1.91854 0.00000 0.00001 0.00003 0.00004 1.91858 A19 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A20 1.90265 -0.00001 0.00000 -0.00006 -0.00006 1.90259 A21 1.91858 0.00000 0.00000 0.00001 0.00001 1.91860 A22 1.90262 0.00000 0.00000 0.00000 -0.00001 1.90261 A23 1.91868 -0.00001 0.00002 -0.00007 -0.00005 1.91863 A24 1.91847 0.00001 -0.00001 0.00011 0.00010 1.91857 A25 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 A26 1.91066 0.00000 0.00000 -0.00004 -0.00003 1.91063 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A29 1.91062 0.00000 0.00000 0.00002 0.00003 1.91065 A30 1.91061 0.00000 -0.00001 0.00000 -0.00001 1.91060 D1 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04716 D2 3.14157 0.00000 0.00000 -0.00001 0.00000 3.14156 D3 -1.04724 0.00000 0.00000 -0.00004 -0.00004 -1.04728 D4 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14149 D5 -1.04726 0.00000 0.00000 -0.00002 -0.00002 -1.04728 D6 1.04712 0.00000 -0.00001 -0.00005 -0.00006 1.04706 D7 -1.04727 0.00000 0.00000 -0.00002 -0.00003 -1.04730 D8 1.04713 0.00000 0.00000 -0.00002 -0.00002 1.04711 D9 3.14152 0.00000 -0.00001 -0.00005 -0.00006 3.14145 D10 1.04715 0.00000 0.00000 0.00000 -0.00001 1.04714 D11 -1.04728 0.00000 -0.00001 0.00002 0.00002 -1.04727 D12 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D13 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14154 D14 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D15 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D16 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D17 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D18 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D19 1.04706 0.00000 0.00000 -0.00002 -0.00002 1.04704 D20 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14148 D21 -1.04734 0.00000 0.00000 0.00003 0.00003 -1.04731 D22 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D23 -1.04729 0.00000 0.00000 -0.00001 -0.00001 -1.04730 D24 1.04707 0.00000 0.00000 0.00002 0.00002 1.04710 D25 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D26 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D27 3.14144 0.00000 0.00000 0.00003 0.00004 3.14148 D28 -1.04721 0.00000 0.00000 0.00003 0.00004 -1.04718 D29 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D30 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D31 1.04722 0.00000 0.00000 0.00002 0.00002 1.04725 D32 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D33 -3.14155 0.00000 0.00000 -0.00004 -0.00003 -3.14158 D34 -3.14158 0.00000 0.00001 0.00004 0.00004 -3.14153 D35 1.04719 0.00000 0.00001 0.00001 0.00001 1.04720 D36 -1.04716 0.00000 0.00001 -0.00002 -0.00001 -1.04718 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000331 0.000060 NO RMS Displacement 0.000065 0.000040 NO Predicted change in Energy=-8.581880D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252121 1.243226 1.483077 2 1 0 -0.158864 1.247535 1.490654 3 1 0 -1.612384 2.275424 1.490479 4 1 0 -1.612478 0.733818 2.380814 5 6 0 -1.252155 -1.325528 -0.000030 6 1 0 -1.612452 -1.848117 0.890114 7 1 0 -1.612504 -1.848166 -0.890135 8 1 0 -0.158900 -1.334273 -0.000070 9 6 0 -3.673934 0.387007 -0.000016 10 1 0 -4.046570 1.414834 0.000128 11 1 0 -4.046557 -0.126783 -0.890215 12 1 0 -4.046569 -0.127033 0.890034 13 6 0 -1.252117 1.243258 -1.483023 14 1 0 -1.612439 2.275440 -1.490536 15 1 0 -0.158865 1.247612 -1.490607 16 1 0 -1.612476 0.733719 -2.380680 17 15 0 -1.857562 0.386972 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093288 1.780246 0.000000 4 H 1.093292 1.780248 1.780238 0.000000 5 C 2.966159 3.168292 3.913852 3.168463 0.000000 6 H 3.168255 3.472265 4.167016 2.981371 1.093283 7 H 3.913912 4.167083 4.761440 4.167223 1.093292 8 H 3.168336 2.981273 4.167045 3.472535 1.093290 9 C 2.966118 3.913863 3.168230 3.168317 2.966107 10 H 3.168206 4.167002 2.981110 3.472211 3.913864 11 H 3.913862 4.761454 4.166953 4.167135 3.168297 12 H 3.168320 4.167065 3.472404 2.981323 3.168178 13 C 2.966099 3.168276 3.168102 3.913902 2.966131 14 H 3.168228 3.472313 2.981015 4.167007 3.913870 15 H 3.168284 2.981261 3.472174 4.167119 3.168304 16 H 3.913830 4.167039 4.166860 4.761494 3.168252 17 P 1.816372 2.418295 2.418234 2.418385 1.816362 6 7 8 9 10 6 H 0.000000 7 H 1.780248 0.000000 8 H 1.780246 1.780243 0.000000 9 C 3.168252 3.168250 3.913857 0.000000 10 H 4.166995 4.167062 4.761467 1.093291 0.000000 11 H 3.472382 2.981237 4.167046 1.093290 1.780251 12 H 2.981117 3.472171 4.166976 1.093290 1.780249 13 C 3.913850 3.168327 3.168271 2.966088 3.168303 14 H 4.761429 4.167086 4.167048 3.168216 2.981227 15 H 4.167047 3.472387 2.981247 3.913849 4.167074 16 H 4.167009 2.981250 3.472287 3.168183 3.472316 17 P 2.418260 2.418317 2.418292 1.816373 2.418316 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168175 3.913830 0.000000 14 H 3.472174 4.167011 1.093291 0.000000 15 H 4.166963 4.761444 1.093287 1.780254 0.000000 16 H 2.981057 4.166926 1.093288 1.780241 1.780253 17 P 2.418295 2.418283 1.816366 2.418291 2.418309 16 17 16 H 0.000000 17 P 2.418263 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 1.333329 1.161938 -0.413955 2 1 0 1.495410 1.854318 0.416481 3 1 0 2.259269 0.613314 -0.606115 4 1 0 1.066017 1.733231 -1.306958 5 6 0 -1.531505 0.923762 0.316863 6 1 0 -1.813504 1.493883 -0.572354 7 1 0 -2.339566 0.231074 0.566881 8 1 0 -1.384007 1.614874 1.151064 9 6 0 -0.258789 -1.143693 -1.387136 10 1 0 0.659114 -1.703870 -1.584471 11 1 0 -1.060268 -1.846980 -1.145679 12 1 0 -0.534498 -0.584115 -2.284990 13 6 0 0.456971 -0.942027 1.484221 14 1 0 1.378479 -1.501263 1.301561 15 1 0 0.614613 -0.260419 2.324361 16 1 0 -0.340950 -1.644229 1.740178 17 15 0 -0.000010 0.000021 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091197 3.3090535 3.3090299 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 262.6821905862 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= 0.917017 -0.213931 0.024877 -0.335699 Ang= -47.01 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009790 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -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 0.000007536 0.000003541 -0.000002394 2 1 -0.000000245 0.000002150 -0.000003137 3 1 -0.000001191 0.000002719 0.000001941 4 1 -0.000000290 -0.000006192 -0.000003421 5 6 0.000004767 -0.000000855 -0.000001468 6 1 -0.000002648 -0.000000681 0.000004685 7 1 -0.000001168 0.000001614 -0.000000419 8 1 0.000002438 -0.000002511 0.000001646 9 6 -0.000000423 -0.000002135 0.000003715 10 1 0.000001847 0.000000540 -0.000001661 11 1 0.000000477 -0.000001549 -0.000000616 12 1 -0.000004115 0.000000385 0.000003235 13 6 -0.000002215 0.000003823 -0.000006295 14 1 0.000000184 0.000001022 0.000001239 15 1 0.000003913 -0.000001758 -0.000002229 16 1 -0.000000645 -0.000000607 -0.000002240 17 15 -0.000008222 0.000000492 0.000007419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008222 RMS 0.000003118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010853 RMS 0.000002708 Search for a local minimum. Step number 8 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 7 8 DE= 2.24D-06 DEPred=-8.58D-09 R=-2.61D+02 Trust test=-2.61D+02 RLast= 3.47D-04 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.04526 0.04604 0.04604 0.04749 0.07961 Eigenvalues --- 0.08312 0.08349 0.08462 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08507 0.08512 0.08710 Eigenvalues --- 0.11712 0.13254 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16051 0.16241 0.16259 0.18594 0.26730 Eigenvalues --- 0.36880 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37298 0.38063 0.64788 0.64912 0.66303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91158 0.09358 -0.00472 -0.00045 Iteration 1 RMS(Cart)= 0.00003313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 -0.00002 -0.00001 3.43244 R5 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R8 3.43243 0.00000 0.00001 -0.00001 -0.00001 3.43242 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R12 3.43245 0.00000 0.00001 -0.00002 -0.00001 3.43244 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R15 2.06601 0.00000 0.00000 0.00001 0.00000 2.06602 R16 3.43243 0.00001 0.00001 -0.00001 0.00000 3.43244 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90259 0.00000 0.00000 0.00002 0.00002 1.90261 A3 1.91860 0.00000 0.00000 -0.00001 0.00000 1.91859 A4 1.90258 0.00000 0.00001 0.00001 0.00001 1.90259 A5 1.91852 0.00000 0.00000 0.00003 0.00003 1.91855 A6 1.91871 -0.00001 -0.00001 -0.00005 -0.00006 1.91866 A7 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A8 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90260 A9 1.91857 0.00000 0.00000 -0.00003 -0.00002 1.91854 A10 1.90259 0.00000 0.00000 0.00001 0.00001 1.90259 A11 1.91863 0.00000 0.00000 -0.00003 -0.00003 1.91861 A12 1.91860 0.00000 -0.00001 0.00004 0.00004 1.91864 A13 1.90260 0.00000 0.00000 0.00001 0.00000 1.90261 A14 1.90260 0.00000 0.00000 0.00001 0.00000 1.90260 A15 1.91862 0.00000 0.00001 -0.00004 -0.00004 1.91859 A16 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90260 A17 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91858 A18 1.91858 0.00001 0.00000 0.00005 0.00004 1.91863 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A21 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A22 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A23 1.91863 0.00000 0.00000 -0.00001 -0.00001 1.91862 A24 1.91857 0.00000 -0.00001 0.00004 0.00002 1.91859 A25 1.91067 0.00000 0.00000 -0.00002 -0.00002 1.91066 A26 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A27 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 A30 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 D1 1.04716 0.00000 0.00000 0.00002 0.00002 1.04718 D2 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D3 -1.04728 0.00000 0.00000 0.00001 0.00002 -1.04726 D4 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D5 -1.04728 0.00000 0.00000 0.00003 0.00003 -1.04725 D6 1.04706 0.00000 0.00000 0.00003 0.00003 1.04709 D7 -1.04730 0.00000 0.00000 0.00003 0.00004 -1.04726 D8 1.04711 0.00000 0.00000 0.00003 0.00003 1.04714 D9 3.14145 0.00000 0.00001 0.00003 0.00003 3.14148 D10 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D11 -1.04727 0.00000 0.00000 0.00002 0.00002 -1.04725 D12 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D13 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D14 1.04713 0.00000 0.00000 0.00000 0.00000 1.04714 D15 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D16 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D17 3.14154 0.00000 0.00000 0.00002 0.00002 3.14155 D18 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D19 1.04704 0.00000 0.00000 0.00003 0.00003 1.04707 D20 3.14148 0.00000 0.00000 0.00002 0.00002 3.14149 D21 -1.04731 0.00000 0.00000 0.00004 0.00004 -1.04728 D22 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D23 -1.04730 0.00000 0.00000 -0.00001 -0.00001 -1.04731 D24 1.04710 0.00000 0.00000 0.00001 0.00001 1.04711 D25 -1.04736 0.00000 0.00000 0.00002 0.00002 -1.04733 D26 1.04708 0.00000 0.00000 0.00001 0.00001 1.04709 D27 3.14148 0.00000 0.00000 0.00003 0.00002 3.14150 D28 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04717 D29 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D30 1.04718 0.00000 0.00000 0.00002 0.00002 1.04721 D31 1.04725 0.00000 0.00000 0.00001 0.00000 1.04725 D32 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 D33 -3.14158 0.00000 0.00000 0.00001 0.00002 -3.14157 D34 -3.14153 0.00000 0.00000 0.00001 0.00000 -3.14153 D35 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D36 -1.04718 0.00000 0.00000 0.00001 0.00002 -1.04716 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000118 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-1.642392D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252107 1.243223 1.483061 2 1 0 -0.158852 1.247543 1.490612 3 1 0 -1.612384 2.275421 1.490514 4 1 0 -1.612456 0.733755 2.380768 5 6 0 -1.252150 -1.325520 -0.000007 6 1 0 -1.612474 -1.848083 0.890147 7 1 0 -1.612509 -1.848150 -0.890112 8 1 0 -0.158891 -1.334301 -0.000031 9 6 0 -3.673933 0.386993 -0.000018 10 1 0 -4.046538 1.414828 0.000094 11 1 0 -4.046538 -0.126809 -0.890220 12 1 0 -4.046610 -0.127025 0.890033 13 6 0 -1.252130 1.243270 -1.483025 14 1 0 -1.612447 2.275454 -1.490513 15 1 0 -0.158875 1.247616 -1.490612 16 1 0 -1.612487 0.733756 -2.380700 17 15 0 -1.857565 0.386973 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093292 1.780249 0.000000 4 H 1.093292 1.780258 1.780249 0.000000 5 C 2.966131 3.168265 3.913847 3.168364 0.000000 6 H 3.168215 3.472243 4.166980 2.981248 1.093289 7 H 3.913876 4.167046 4.761430 4.167120 1.093291 8 H 3.168329 2.981264 4.167068 3.472450 1.093295 9 C 2.966124 3.913862 3.168253 3.168291 2.966097 10 H 3.168200 4.166982 2.981121 3.472208 3.913836 11 H 3.913859 4.761439 4.166978 4.167095 3.168278 12 H 3.168361 4.167109 3.472432 2.981332 3.168212 13 C 2.966086 3.168248 3.168130 3.913865 2.966147 14 H 3.168200 3.472269 2.981027 4.166972 3.913878 15 H 3.168266 2.981224 3.472201 4.167077 3.168309 16 H 3.913832 4.167025 4.166897 4.761468 3.168306 17 P 1.816366 2.418285 2.418254 2.418336 1.816359 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780251 1.780250 0.000000 9 C 3.168212 3.168217 3.913869 0.000000 10 H 4.166948 4.167012 4.761461 1.093289 0.000000 11 H 3.472341 2.981192 4.167045 1.093292 1.780254 12 H 2.981117 3.472180 4.167024 1.093295 1.780254 13 C 3.913855 3.168327 3.168330 2.966083 3.168247 14 H 4.761418 4.167084 4.167097 3.168215 2.981172 15 H 4.167051 3.472379 2.981296 3.913844 4.167024 16 H 4.167054 2.981290 3.472375 3.168194 3.472268 17 P 2.418241 2.418293 2.418320 1.816368 2.418283 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 C 3.168162 3.913852 0.000000 14 H 3.472178 4.167020 1.093293 0.000000 15 H 4.166946 4.761470 1.093290 1.780260 0.000000 16 H 2.981058 4.166965 1.093290 1.780243 1.780252 17 P 2.418281 2.418317 1.816367 2.418285 2.418306 16 17 16 H 0.000000 17 P 2.418285 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 0.923848 1.348993 -0.791148 2 1 0 1.168395 2.116665 -0.052123 3 1 0 1.850779 0.962450 -1.223203 4 1 0 0.321030 1.798058 -1.585023 5 6 0 -1.536536 0.655366 0.713288 6 1 0 -2.151891 1.100919 -0.072906 7 1 0 -2.098860 -0.150970 1.191721 8 1 0 -1.304535 1.419496 1.459996 9 6 0 -0.399666 -1.267596 -1.237988 10 1 0 0.520517 -1.667311 -1.672465 11 1 0 -0.956075 -2.083748 -0.769382 12 1 0 -1.009406 -0.831899 -2.034028 13 6 0 1.012365 -0.736775 1.315841 14 1 0 1.939720 -1.133850 0.894375 15 1 0 1.257389 0.020249 2.065616 16 1 0 0.463056 -1.550218 1.797352 17 15 0 -0.000012 0.000015 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091316 3.3090847 3.3090233 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 262.6825457515 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= 0.985538 0.022956 -0.139163 -0.093929 Ang= 19.51 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827014639 A.U. after 6 cycles NFock= 6 Conv=0.52D-09 -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 0.000002977 0.000006622 -0.000010994 2 1 0.000000830 0.000002681 -0.000001864 3 1 0.000004448 -0.000000901 -0.000002117 4 1 0.000001602 -0.000002100 0.000000937 5 6 0.000008015 0.000001425 0.000001468 6 1 0.000001553 -0.000005329 0.000001476 7 1 -0.000000992 -0.000001991 0.000002672 8 1 -0.000006016 0.000007314 0.000001769 9 6 0.000004308 -0.000001981 0.000001307 10 1 -0.000008186 -0.000004192 0.000000901 11 1 -0.000000051 0.000001815 0.000002052 12 1 0.000002331 0.000001298 -0.000002648 13 6 0.000002744 0.000000908 -0.000015909 14 1 0.000004041 0.000000446 -0.000002180 15 1 0.000004022 0.000001701 -0.000007943 16 1 -0.000000630 -0.000000578 0.000000094 17 15 -0.000020997 -0.000007140 0.000030980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030980 RMS 0.000006821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025739 RMS 0.000004598 Search for a local minimum. Step number 9 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 7 8 9 DE= -4.85D-06 DEPred=-1.64D-09 R= 2.95D+03 TightC=F SS= 1.41D+00 RLast= 1.73D-04 DXNew= 4.2426D-01 5.1874D-04 Trust test= 2.95D+03 RLast= 1.73D-04 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.03435 0.04604 0.04612 0.04802 0.06812 Eigenvalues --- 0.08329 0.08373 0.08483 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08511 0.08529 0.09267 Eigenvalues --- 0.11132 0.13267 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16198 0.16237 0.17134 0.22709 0.30746 Eigenvalues --- 0.36425 0.36920 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37361 0.45941 0.64831 0.65317 0.93234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.72585 -0.03208 0.34427 -0.04106 0.00302 Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00001 2.06603 R4 3.43244 -0.00001 0.00001 -0.00002 -0.00001 3.43242 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R6 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R7 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R8 3.43242 0.00000 0.00002 -0.00002 -0.00001 3.43241 R9 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06601 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R12 3.43244 0.00000 0.00002 -0.00002 -0.00001 3.43243 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06602 0.00001 0.00001 0.00000 0.00001 2.06603 R15 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R16 3.43244 0.00003 0.00001 0.00001 0.00002 3.43246 A1 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A2 1.90261 0.00000 -0.00001 0.00002 0.00000 1.90262 A3 1.91859 0.00000 0.00002 -0.00002 -0.00001 1.91859 A4 1.90259 0.00000 0.00001 0.00001 0.00001 1.90261 A5 1.91855 0.00000 -0.00001 0.00004 0.00003 1.91858 A6 1.91866 0.00000 0.00000 -0.00003 -0.00003 1.91863 A7 1.90261 0.00000 -0.00002 0.00001 -0.00001 1.90261 A8 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A9 1.91854 0.00001 0.00002 0.00001 0.00003 1.91857 A10 1.90259 0.00000 -0.00001 0.00003 0.00002 1.90261 A11 1.91861 0.00000 0.00003 -0.00004 -0.00001 1.91860 A12 1.91864 -0.00001 -0.00003 0.00000 -0.00003 1.91862 A13 1.90261 -0.00001 -0.00002 0.00000 -0.00002 1.90259 A14 1.90260 0.00000 -0.00002 0.00001 -0.00001 1.90259 A15 1.91859 0.00001 0.00005 -0.00002 0.00003 1.91862 A16 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A17 1.91858 0.00000 0.00000 -0.00001 -0.00001 1.91857 A18 1.91863 0.00000 -0.00002 0.00003 0.00001 1.91864 A19 1.90261 -0.00001 -0.00001 -0.00001 -0.00002 1.90259 A20 1.90259 0.00000 0.00002 -0.00002 -0.00001 1.90258 A21 1.91859 0.00000 0.00000 0.00001 0.00001 1.91860 A22 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A23 1.91862 0.00001 0.00003 -0.00001 0.00002 1.91864 A24 1.91859 0.00000 -0.00004 0.00006 0.00002 1.91861 A25 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A26 1.91064 0.00001 0.00001 0.00003 0.00004 1.91068 A27 1.91061 0.00000 0.00001 -0.00003 -0.00002 1.91059 A28 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91067 0.00000 -0.00001 0.00000 -0.00001 1.91066 A30 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 D1 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04716 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 -1.04726 0.00000 0.00001 0.00002 0.00003 -1.04724 D4 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D5 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D6 1.04709 0.00000 0.00001 0.00002 0.00003 1.04712 D7 -1.04726 0.00000 0.00000 0.00001 0.00000 -1.04726 D8 1.04714 0.00000 0.00000 0.00002 0.00002 1.04715 D9 3.14148 0.00000 0.00001 0.00003 0.00004 3.14153 D10 1.04716 0.00000 -0.00001 0.00004 0.00004 1.04720 D11 -1.04725 0.00000 -0.00001 0.00001 0.00000 -1.04725 D12 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14156 D13 3.14155 0.00000 0.00001 0.00003 0.00004 3.14159 D14 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D15 -1.04724 0.00000 0.00001 -0.00001 -0.00001 -1.04724 D16 -1.04722 0.00000 0.00000 0.00004 0.00004 -1.04718 D17 3.14155 0.00000 -0.00001 0.00001 0.00000 3.14155 D18 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D19 1.04707 0.00000 0.00000 0.00001 0.00000 1.04708 D20 3.14149 0.00000 0.00000 0.00001 0.00000 3.14150 D21 -1.04728 0.00000 -0.00002 0.00001 0.00000 -1.04728 D22 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D23 -1.04731 0.00000 0.00001 -0.00001 0.00000 -1.04731 D24 1.04711 0.00000 -0.00001 0.00000 -0.00001 1.04709 D25 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04735 D26 1.04709 0.00000 0.00000 -0.00001 -0.00001 1.04708 D27 3.14150 0.00000 -0.00002 0.00000 -0.00002 3.14148 D28 -1.04717 0.00000 -0.00001 0.00002 0.00000 -1.04716 D29 3.14159 0.00000 -0.00001 0.00005 0.00005 -3.14155 D30 1.04721 0.00000 0.00000 0.00005 0.00005 1.04725 D31 1.04725 0.00000 -0.00001 0.00000 -0.00001 1.04724 D32 -1.04718 0.00000 0.00000 0.00004 0.00003 -1.04715 D33 -3.14157 0.00000 0.00001 0.00003 0.00004 -3.14153 D34 -3.14153 0.00000 -0.00001 0.00000 -0.00001 -3.14154 D35 1.04722 0.00000 -0.00001 0.00004 0.00004 1.04726 D36 -1.04716 0.00000 0.00000 0.00004 0.00004 -1.04712 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000118 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-9.961410D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252087 1.243224 1.483052 2 1 0 -0.158833 1.247528 1.490570 3 1 0 -1.612339 2.275431 1.490538 4 1 0 -1.612422 0.733731 2.380754 5 6 0 -1.252161 -1.325505 0.000014 6 1 0 -1.612474 -1.848097 0.890162 7 1 0 -1.612511 -1.848130 -0.890096 8 1 0 -0.158904 -1.334246 -0.000001 9 6 0 -3.673956 0.386981 -0.000021 10 1 0 -4.046601 1.414800 0.000081 11 1 0 -4.046534 -0.126824 -0.890232 12 1 0 -4.046651 -0.127047 0.890016 13 6 0 -1.252127 1.243269 -1.483018 14 1 0 -1.612405 2.275468 -1.490509 15 1 0 -0.158866 1.247599 -1.490623 16 1 0 -1.612484 0.733783 -2.380710 17 15 0 -1.857591 0.386978 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093292 1.780243 0.000000 4 H 1.093295 1.780263 1.780259 0.000000 5 C 2.966104 3.168221 3.913838 3.168306 0.000000 6 H 3.168227 3.472240 4.167005 2.981225 1.093293 7 H 3.913848 4.166995 4.761425 4.167069 1.093290 8 H 3.168257 2.981167 4.167007 3.472354 1.093292 9 C 2.966160 3.913884 3.168323 3.168319 2.966091 10 H 3.168272 4.167047 2.981237 3.472274 3.913843 11 H 3.913879 4.761437 4.167037 4.167110 3.168264 12 H 3.168426 4.167163 3.472521 2.981394 3.168213 13 C 2.966071 3.168207 3.168146 3.913845 2.966140 14 H 3.168189 3.472227 2.981047 4.166969 3.913879 15 H 3.168264 2.981193 3.472225 4.167067 3.168306 16 H 3.913832 4.166995 4.166922 4.761464 3.168335 17 P 1.816361 2.418275 2.418271 2.418311 1.816355 6 7 8 9 10 6 H 0.000000 7 H 1.780258 0.000000 8 H 1.780252 1.780257 0.000000 9 C 3.168234 3.168203 3.913848 0.000000 10 H 4.166979 4.167004 4.761453 1.093287 0.000000 11 H 3.472352 2.981168 4.167019 1.093291 1.780242 12 H 2.981146 3.472169 4.167017 1.093294 1.780246 13 C 3.913870 3.168309 3.168290 2.966103 3.168295 14 H 4.761447 4.167080 4.167051 3.168270 2.981262 15 H 4.167067 3.472356 2.981255 3.913875 4.167090 16 H 4.167098 2.981309 3.472378 3.168220 3.472301 17 P 2.418262 2.418281 2.418295 1.816365 2.418302 11 12 13 14 15 11 H 0.000000 12 H 1.780248 0.000000 13 C 3.168165 3.913876 0.000000 14 H 3.472223 4.167078 1.093294 0.000000 15 H 4.166950 4.761509 1.093295 1.780250 0.000000 16 H 2.981068 4.166995 1.093291 1.780239 1.780244 17 P 2.418268 2.418325 1.816379 2.418304 2.418338 16 17 16 H 0.000000 17 P 2.418314 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 1.175930 0.753752 -1.161133 2 1 0 1.938300 1.311002 -0.610184 3 1 0 1.663124 -0.023911 -1.755414 4 1 0 0.650132 1.438020 -1.832406 5 6 0 -0.801698 1.302029 0.980397 6 1 0 -1.337564 1.989109 0.320050 7 1 0 -1.511576 0.856254 1.682283 8 1 0 -0.049369 1.862063 1.542224 9 6 0 -1.260316 -0.922053 -0.927698 10 1 0 -0.785572 -1.708157 -1.520939 11 1 0 -1.972396 -1.379222 -0.235438 12 1 0 -1.798675 -0.246303 -1.597641 13 6 0 0.886098 -1.133733 1.108443 14 1 0 1.371806 -1.920935 0.525611 15 1 0 1.647014 -0.586118 1.670956 16 1 0 0.184848 -1.591967 1.810976 17 15 0 -0.000010 0.000013 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091417 3.3090911 3.3089933 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 262.6823723730 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= 0.960028 0.032360 -0.136765 0.242065 Ang= 32.51 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827013211 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -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 -0.000006193 -0.000001880 -0.000004501 2 1 -0.000000603 -0.000001934 0.000000329 3 1 0.000003952 -0.000002664 0.000006557 4 1 0.000003498 0.000002963 -0.000000475 5 6 0.000000549 -0.000014797 0.000001805 6 1 -0.000004878 -0.000000369 -0.000001917 7 1 -0.000002257 0.000000051 0.000003549 8 1 0.000003144 -0.000004969 -0.000005479 9 6 0.000000247 0.000000023 -0.000001193 10 1 0.000000001 0.000001270 -0.000001881 11 1 0.000000618 0.000003354 -0.000002018 12 1 0.000004213 -0.000003074 -0.000001194 13 6 0.000004697 -0.000001306 -0.000009659 14 1 -0.000000636 0.000000753 -0.000008459 15 1 -0.000004382 -0.000007930 0.000008813 16 1 0.000001669 -0.000002654 -0.000002762 17 15 -0.000003640 0.000033164 0.000018484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033164 RMS 0.000006800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017788 RMS 0.000004776 Search for a local minimum. Step number 10 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 7 8 9 10 DE= 1.43D-06 DEPred=-9.96D-10 R=-1.43D+03 Trust test=-1.43D+03 RLast= 1.73D-04 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01559 0.04605 0.04738 0.04853 0.05808 Eigenvalues --- 0.08339 0.08468 0.08482 0.08506 0.08506 Eigenvalues --- 0.08506 0.08511 0.08530 0.09068 0.10134 Eigenvalues --- 0.11747 0.13329 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16221 Eigenvalues --- 0.16239 0.17389 0.24267 0.27064 0.34163 Eigenvalues --- 0.36694 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37457 Eigenvalues --- 0.40992 0.53476 0.64367 0.65649 1.22381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.73069 0.24236 -0.28760 0.36428 -0.04973 Iteration 1 RMS(Cart)= 0.00008206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R2 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 3.43242 0.00000 0.00000 -0.00006 -0.00005 3.43237 R5 2.06602 0.00000 0.00000 0.00002 0.00002 2.06604 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R7 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R8 3.43241 0.00002 0.00001 -0.00005 -0.00004 3.43237 R9 2.06601 0.00000 0.00000 -0.00002 -0.00001 2.06600 R10 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R11 2.06603 0.00000 -0.00001 0.00002 0.00001 2.06603 R12 3.43243 -0.00001 0.00001 -0.00007 -0.00006 3.43238 R13 2.06603 0.00000 -0.00001 0.00002 0.00001 2.06604 R14 2.06603 -0.00001 0.00000 0.00001 0.00001 2.06604 R15 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R16 3.43246 0.00001 0.00000 0.00002 0.00002 3.43247 A1 1.90259 0.00000 0.00001 -0.00003 -0.00003 1.90256 A2 1.90262 0.00000 0.00000 0.00001 0.00001 1.90263 A3 1.91859 0.00000 0.00001 -0.00004 -0.00003 1.91856 A4 1.90261 -0.00001 0.00001 -0.00001 0.00001 1.90261 A5 1.91858 0.00001 -0.00002 0.00014 0.00012 1.91869 A6 1.91863 0.00000 -0.00001 -0.00007 -0.00008 1.91855 A7 1.90261 0.00000 0.00000 0.00000 -0.00001 1.90260 A8 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A9 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A10 1.90261 0.00000 0.00000 0.00003 0.00002 1.90263 A11 1.91860 0.00000 0.00002 -0.00008 -0.00006 1.91854 A12 1.91862 0.00001 -0.00002 0.00004 0.00002 1.91864 A13 1.90259 0.00000 -0.00001 -0.00001 -0.00002 1.90257 A14 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90260 A15 1.91862 0.00000 0.00003 -0.00002 0.00001 1.91863 A16 1.90259 0.00000 0.00001 -0.00003 -0.00002 1.90257 A17 1.91857 0.00000 -0.00001 -0.00003 -0.00003 1.91853 A18 1.91864 -0.00001 -0.00002 0.00007 0.00005 1.91869 A19 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90257 A20 1.90258 0.00000 0.00002 -0.00007 -0.00004 1.90253 A21 1.91860 0.00001 -0.00001 0.00006 0.00005 1.91865 A22 1.90258 0.00000 0.00001 -0.00005 -0.00004 1.90254 A23 1.91864 -0.00002 0.00002 -0.00005 -0.00004 1.91860 A24 1.91861 0.00000 -0.00004 0.00013 0.00009 1.91870 A25 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A26 1.91068 0.00000 0.00000 0.00010 0.00010 1.91078 A27 1.91059 0.00001 0.00001 -0.00003 -0.00002 1.91057 A28 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91059 A29 1.91066 -0.00001 0.00000 -0.00003 -0.00003 1.91062 A30 1.91061 0.00000 0.00000 0.00003 0.00002 1.91064 D1 1.04716 0.00000 0.00001 -0.00001 -0.00001 1.04715 D2 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14156 D3 -1.04724 0.00000 0.00000 0.00006 0.00007 -1.04717 D4 3.14152 0.00000 0.00001 0.00001 0.00002 3.14153 D5 -1.04725 0.00000 0.00001 0.00001 0.00001 -1.04724 D6 1.04712 0.00000 0.00001 0.00008 0.00009 1.04721 D7 -1.04726 0.00000 0.00001 0.00004 0.00005 -1.04722 D8 1.04715 0.00000 0.00000 0.00004 0.00004 1.04720 D9 3.14153 0.00001 0.00000 0.00012 0.00012 -3.14154 D10 1.04720 0.00000 -0.00001 0.00009 0.00008 1.04729 D11 -1.04725 0.00000 -0.00001 0.00002 0.00001 -1.04724 D12 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D13 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D14 1.04714 0.00000 0.00000 -0.00002 -0.00002 1.04711 D15 -1.04724 0.00000 0.00001 -0.00002 -0.00002 -1.04726 D16 -1.04718 0.00000 -0.00001 0.00006 0.00005 -1.04713 D17 3.14155 0.00000 -0.00001 -0.00001 -0.00002 3.14153 D18 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D19 1.04708 0.00000 0.00000 0.00004 0.00004 1.04712 D20 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D21 -1.04728 -0.00001 -0.00001 -0.00001 -0.00001 -1.04730 D22 3.14145 0.00000 0.00001 -0.00001 0.00000 3.14145 D23 -1.04731 0.00000 0.00001 -0.00002 -0.00001 -1.04732 D24 1.04709 -0.00001 0.00000 -0.00005 -0.00006 1.04704 D25 -1.04735 0.00000 0.00001 -0.00002 -0.00001 -1.04736 D26 1.04708 0.00000 0.00000 -0.00003 -0.00002 1.04705 D27 3.14148 -0.00001 -0.00001 -0.00006 -0.00007 3.14141 D28 -1.04716 0.00000 -0.00001 0.00001 -0.00001 -1.04717 D29 -3.14155 0.00000 -0.00001 0.00009 0.00008 -3.14147 D30 1.04725 0.00000 -0.00001 0.00012 0.00012 1.04737 D31 1.04724 0.00000 0.00000 -0.00002 -0.00002 1.04722 D32 -1.04715 0.00000 -0.00001 0.00006 0.00006 -1.04709 D33 -3.14153 0.00001 0.00000 0.00010 0.00010 -3.14143 D34 -3.14154 -0.00001 -0.00001 -0.00003 -0.00004 -3.14158 D35 1.04726 -0.00001 -0.00001 0.00005 0.00004 1.04730 D36 -1.04712 0.00000 0.00000 0.00009 0.00008 -1.04704 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000240 0.000060 NO RMS Displacement 0.000082 0.000040 NO Predicted change in Energy=-3.038332D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252051 1.243235 1.483030 2 1 0 -0.158800 1.247511 1.490456 3 1 0 -1.612252 2.275462 1.490665 4 1 0 -1.612336 0.733649 2.380701 5 6 0 -1.252189 -1.325437 0.000061 6 1 0 -1.612512 -1.848059 0.890199 7 1 0 -1.612562 -1.848018 -0.890057 8 1 0 -0.158927 -1.334186 0.000047 9 6 0 -3.673977 0.386934 -0.000024 10 1 0 -4.046678 1.414724 0.000038 11 1 0 -4.046478 -0.126886 -0.890260 12 1 0 -4.046721 -0.127124 0.889981 13 6 0 -1.252143 1.243265 -1.483007 14 1 0 -1.612331 2.275500 -1.490550 15 1 0 -0.158877 1.247522 -1.490582 16 1 0 -1.612470 0.733837 -2.380752 17 15 0 -1.857641 0.387017 0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093295 1.780226 0.000000 4 H 1.093296 1.780269 1.780267 0.000000 5 C 2.966020 3.168097 3.913824 3.168121 0.000000 6 H 3.168199 3.472195 4.167011 2.981076 1.093303 7 H 3.913739 4.166841 4.761399 4.166877 1.093284 8 H 3.168164 2.981020 4.166972 3.472154 1.093297 9 C 2.966214 3.913897 3.168501 3.168347 2.966019 10 H 3.168377 4.167121 2.981487 3.472382 3.913778 11 H 3.913893 4.761388 4.167198 4.167104 3.168162 12 H 3.168559 4.167267 3.472733 2.981510 3.168173 13 C 2.966037 3.168107 3.168254 3.913782 2.966096 14 H 3.168209 3.472163 2.981215 4.167000 3.913870 15 H 3.168188 2.981038 3.472289 4.166946 3.168196 16 H 3.913848 4.166926 4.167071 4.761453 3.168388 17 P 1.816332 2.418223 2.418338 2.418223 1.816334 6 7 8 9 10 6 H 0.000000 7 H 1.780256 0.000000 8 H 1.780266 1.780271 0.000000 9 C 3.168175 3.168059 3.913800 0.000000 10 H 4.166931 4.166855 4.761420 1.093279 0.000000 11 H 3.472271 2.980980 4.166926 1.093293 1.780223 12 H 2.981106 3.472051 4.167004 1.093298 1.780250 13 C 3.913855 3.168205 3.168253 2.966112 3.168320 14 H 4.761482 4.167013 4.167025 3.168396 2.981415 15 H 4.166989 3.472204 2.981139 3.913860 4.167122 16 H 4.167171 2.981300 3.472422 3.168283 3.472339 17 P 2.418266 2.418211 2.418299 1.816336 2.418278 11 12 13 14 15 11 H 0.000000 12 H 1.780241 0.000000 13 C 3.168119 3.913912 0.000000 14 H 3.472302 4.167227 1.093299 0.000000 15 H 4.166873 4.761518 1.093300 1.780244 0.000000 16 H 2.981075 4.167076 1.093298 1.780221 1.780228 17 P 2.418216 2.418342 1.816388 2.418357 2.418319 16 17 16 H 0.000000 17 P 2.418396 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 1.212089 0.786368 -1.100730 2 1 0 2.140603 0.977860 -0.556244 3 1 0 1.425542 0.130706 -1.949163 4 1 0 0.816146 1.734563 -1.474161 5 6 0 -0.345151 1.099187 1.404150 6 1 0 -0.749030 2.048958 1.043416 7 1 0 -1.074387 0.632764 2.071933 8 1 0 0.575491 1.292330 1.961297 9 6 0 -1.536904 -0.312462 -0.916248 10 1 0 -1.337633 -0.973720 -1.763766 11 1 0 -2.272036 -0.786156 -0.260136 12 1 0 -1.947028 0.630090 -1.288666 13 6 0 0.669995 -1.573095 0.612877 14 1 0 0.880689 -2.240834 -0.226787 15 1 0 1.595771 -1.393522 1.166048 16 1 0 -0.054010 -2.053220 1.276651 17 15 0 -0.000020 0.000013 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092780 3.3091391 3.3089580 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 262.6840111444 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= 3.39D-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= 0.980360 -0.141330 -0.066373 0.120476 Ang= -22.75 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010419 A.U. after 6 cycles NFock= 6 Conv=0.85D-09 -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 -0.000006572 -0.000000667 0.000011149 2 1 0.000005022 -0.000001646 0.000003168 3 1 -0.000003487 -0.000003470 0.000000413 4 1 0.000003490 0.000003899 0.000000275 5 6 -0.000003597 -0.000007033 0.000001774 6 1 0.000002614 0.000002311 -0.000009403 7 1 0.000002543 -0.000008214 -0.000003967 8 1 -0.000005274 -0.000000323 0.000000086 9 6 -0.000018431 -0.000000316 0.000001689 10 1 0.000001775 0.000008538 0.000000510 11 1 -0.000002987 -0.000001260 -0.000001061 12 1 -0.000001701 0.000007295 0.000002563 13 6 0.000003467 0.000008064 -0.000016424 14 1 0.000000512 -0.000004987 0.000005964 15 1 -0.000005887 0.000002730 0.000002993 16 1 -0.000001219 -0.000004710 0.000008259 17 15 0.000029731 -0.000000211 -0.000007986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029731 RMS 0.000007047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021342 RMS 0.000005423 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= 2.79D-06 DEPred=-3.04D-09 R=-9.19D+02 Trust test=-9.19D+02 RLast= 4.16D-04 DXMaxT set to 6.31D-02 ITU= -1 -1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.03753 0.04624 0.04697 0.04923 0.07219 Eigenvalues --- 0.08348 0.08443 0.08484 0.08493 0.08506 Eigenvalues --- 0.08506 0.08512 0.08547 0.08720 0.09320 Eigenvalues --- 0.10992 0.14216 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16124 0.16229 Eigenvalues --- 0.17344 0.20234 0.22514 0.23420 0.33476 Eigenvalues --- 0.37053 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37436 0.38999 Eigenvalues --- 0.41685 0.52391 0.64090 0.66513 1.05534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.26459 0.11547 0.27521 0.12223 0.22250 Iteration 1 RMS(Cart)= 0.00008360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R2 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 3.43237 0.00001 0.00007 0.00000 0.00007 3.43244 R5 2.06604 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R6 2.06601 0.00001 0.00001 0.00000 0.00001 2.06602 R7 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R8 3.43237 0.00001 0.00006 0.00000 0.00006 3.43243 R9 2.06600 0.00001 0.00002 0.00000 0.00002 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R12 3.43238 0.00002 0.00007 0.00000 0.00007 3.43245 R13 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R14 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R15 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R16 3.43247 0.00000 0.00000 0.00001 0.00001 3.43248 A1 1.90256 0.00000 0.00003 0.00000 0.00003 1.90259 A2 1.90263 0.00000 -0.00002 0.00000 -0.00002 1.90261 A3 1.91856 0.00000 0.00003 0.00000 0.00003 1.91858 A4 1.90261 0.00000 -0.00001 -0.00001 -0.00001 1.90260 A5 1.91869 -0.00001 -0.00012 0.00001 -0.00010 1.91859 A6 1.91855 0.00001 0.00008 0.00000 0.00008 1.91863 A7 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90260 A8 1.90260 0.00000 0.00001 0.00000 0.00000 1.90260 A9 1.91859 0.00000 -0.00002 0.00001 -0.00001 1.91858 A10 1.90263 0.00000 -0.00003 0.00000 -0.00003 1.90260 A11 1.91854 0.00001 0.00007 0.00000 0.00007 1.91861 A12 1.91864 0.00000 -0.00003 -0.00001 -0.00004 1.91860 A13 1.90257 0.00000 0.00002 0.00000 0.00002 1.90259 A14 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90260 A15 1.91863 -0.00001 0.00001 -0.00001 -0.00001 1.91862 A16 1.90257 0.00000 0.00003 0.00000 0.00002 1.90259 A17 1.91853 0.00000 0.00003 0.00000 0.00003 1.91857 A18 1.91869 0.00000 -0.00007 0.00001 -0.00006 1.91863 A19 1.90257 0.00000 0.00003 0.00000 0.00003 1.90259 A20 1.90253 0.00001 0.00005 0.00000 0.00005 1.90258 A21 1.91865 -0.00001 -0.00004 0.00000 -0.00004 1.91861 A22 1.90254 0.00001 0.00005 0.00000 0.00005 1.90259 A23 1.91860 0.00000 0.00003 -0.00001 0.00002 1.91862 A24 1.91870 -0.00001 -0.00011 0.00001 -0.00010 1.91860 A25 1.91060 0.00000 0.00004 0.00000 0.00005 1.91064 A26 1.91078 -0.00001 -0.00009 0.00000 -0.00009 1.91069 A27 1.91057 0.00001 0.00003 0.00001 0.00004 1.91061 A28 1.91059 0.00001 0.00002 0.00001 0.00003 1.91062 A29 1.91062 0.00000 0.00002 -0.00001 0.00001 1.91063 A30 1.91064 0.00000 -0.00002 0.00000 -0.00003 1.91061 D1 1.04715 0.00000 0.00001 0.00000 0.00001 1.04716 D2 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D3 -1.04717 0.00000 -0.00006 0.00001 -0.00005 -1.04722 D4 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D5 -1.04724 0.00001 -0.00002 0.00001 0.00000 -1.04724 D6 1.04721 0.00000 -0.00008 0.00001 -0.00007 1.04714 D7 -1.04722 0.00000 -0.00004 0.00000 -0.00004 -1.04726 D8 1.04720 0.00000 -0.00005 0.00001 -0.00003 1.04716 D9 -3.14154 0.00000 -0.00011 0.00001 -0.00010 3.14155 D10 1.04729 -0.00001 -0.00009 0.00001 -0.00008 1.04720 D11 -1.04724 0.00000 -0.00002 0.00000 -0.00001 -1.04725 D12 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14157 D13 -3.14155 0.00000 -0.00006 0.00001 -0.00005 3.14159 D14 1.04711 0.00000 0.00002 0.00000 0.00002 1.04713 D15 -1.04726 0.00001 0.00002 0.00001 0.00003 -1.04723 D16 -1.04713 0.00000 -0.00007 0.00001 -0.00006 -1.04719 D17 3.14153 0.00000 0.00001 0.00000 0.00001 3.14154 D18 1.04716 0.00001 0.00001 0.00001 0.00002 1.04718 D19 1.04712 0.00000 -0.00004 0.00001 -0.00003 1.04708 D20 3.14153 0.00000 -0.00003 0.00001 -0.00002 3.14151 D21 -1.04730 0.00000 -0.00001 0.00000 0.00000 -1.04730 D22 3.14145 0.00000 0.00001 0.00000 0.00001 3.14145 D23 -1.04732 0.00000 0.00002 0.00001 0.00002 -1.04730 D24 1.04704 0.00000 0.00004 0.00000 0.00004 1.04707 D25 -1.04736 0.00000 0.00001 0.00001 0.00002 -1.04734 D26 1.04705 0.00001 0.00002 0.00001 0.00004 1.04709 D27 3.14141 0.00000 0.00005 0.00000 0.00005 3.14146 D28 -1.04717 0.00000 -0.00001 0.00001 0.00000 -1.04717 D29 -3.14147 0.00000 -0.00009 0.00001 -0.00009 -3.14156 D30 1.04737 -0.00001 -0.00012 0.00001 -0.00011 1.04726 D31 1.04722 0.00000 0.00002 0.00000 0.00002 1.04723 D32 -1.04709 0.00000 -0.00007 0.00000 -0.00007 -1.04715 D33 -3.14143 -0.00001 -0.00009 0.00000 -0.00009 -3.14152 D34 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14155 D35 1.04730 0.00000 -0.00006 0.00000 -0.00006 1.04724 D36 -1.04704 -0.00001 -0.00009 0.00000 -0.00008 -1.04712 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000253 0.000060 NO RMS Displacement 0.000084 0.000040 NO Predicted change in Energy=-5.156308D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252090 1.243231 1.483073 2 1 0 -0.158834 1.247535 1.490590 3 1 0 -1.612342 2.275435 1.490581 4 1 0 -1.612415 0.733729 2.380772 5 6 0 -1.252156 -1.325501 0.000005 6 1 0 -1.612461 -1.848112 0.890141 7 1 0 -1.612499 -1.848126 -0.890108 8 1 0 -0.158900 -1.334227 -0.000017 9 6 0 -3.673966 0.386990 -0.000018 10 1 0 -4.046619 1.414808 0.000081 11 1 0 -4.046538 -0.126815 -0.890233 12 1 0 -4.046657 -0.127040 0.890018 13 6 0 -1.252126 1.243261 -1.483034 14 1 0 -1.612395 2.275462 -1.490552 15 1 0 -0.158868 1.247578 -1.490623 16 1 0 -1.612485 0.733747 -2.380709 17 15 0 -1.857593 0.386991 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093290 1.780242 0.000000 4 H 1.093294 1.780258 1.780252 0.000000 5 C 2.966121 3.168235 3.913859 3.168323 0.000000 6 H 3.168255 3.472262 4.167034 2.981256 1.093291 7 H 3.913869 4.167012 4.761454 4.167089 1.093291 8 H 3.168266 2.981176 4.167018 3.472363 1.093291 9 C 2.966175 3.913899 3.168345 3.168341 2.966107 10 H 3.168296 4.167070 2.981271 3.472306 3.913863 11 H 3.913892 4.761450 4.167061 4.167130 3.168272 12 H 3.168433 4.167171 3.472529 2.981411 3.168228 13 C 2.966107 3.168240 3.168205 3.913876 2.966132 14 H 3.168244 3.472273 2.981134 4.167025 3.913882 15 H 3.168284 2.981213 3.472270 4.167079 3.168278 16 H 3.913856 4.167017 4.166976 4.761481 3.168302 17 P 1.816367 2.418280 2.418285 2.418318 1.816365 6 7 8 9 10 6 H 0.000000 7 H 1.780249 0.000000 8 H 1.780252 1.780254 0.000000 9 C 3.168260 3.168225 3.913858 0.000000 10 H 4.167012 4.167027 4.761466 1.093289 0.000000 11 H 3.472367 2.981184 4.167021 1.093292 1.780242 12 H 2.981175 3.472191 4.167028 1.093293 1.780248 13 C 3.913871 3.168297 3.168269 2.966116 3.168320 14 H 4.761467 4.167075 4.167038 3.168295 2.981302 15 H 4.167046 3.472326 2.981212 3.913877 4.167107 16 H 4.167068 2.981268 3.472337 3.168222 3.472321 17 P 2.418278 2.418299 2.418295 1.816373 2.418314 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 C 3.168164 3.913886 0.000000 14 H 3.472229 4.167105 1.093293 0.000000 15 H 4.166942 4.761505 1.093293 1.780250 0.000000 16 H 2.981057 4.166989 1.093290 1.780243 1.780247 17 P 2.418275 2.418327 1.816390 2.418323 2.418333 16 17 16 H 0.000000 17 P 2.418315 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 1.439573 0.388755 -1.037179 2 1 0 2.303504 0.614009 -0.406175 3 1 0 1.678952 -0.464585 -1.677329 4 1 0 1.222275 1.256061 -1.666346 5 6 0 -0.386587 1.425018 1.057857 6 1 0 -0.613186 2.297621 0.439390 7 1 0 -1.252581 1.198949 1.685737 8 1 0 0.468076 1.655520 1.699500 9 6 0 -1.427297 -0.371988 -1.060038 10 1 0 -1.202532 -1.229107 -1.700434 11 1 0 -2.298496 -0.607325 -0.442853 12 1 0 -1.659344 0.491497 -1.689195 13 6 0 0.374313 -1.441797 1.039379 14 1 0 0.608281 -2.304412 0.409740 15 1 0 1.232827 -1.225875 1.680955 16 1 0 -0.487807 -1.682498 1.667149 17 15 0 0.000001 0.000015 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091001 3.3090490 3.3089877 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 262.6813671572 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= 0.989078 0.114170 0.074326 0.056266 Ang= 16.95 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009585 A.U. after 7 cycles NFock= 7 Conv=0.20D-09 -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 -0.000001100 -0.000004821 0.000001448 2 1 -0.000000470 -0.000000565 0.000000319 3 1 -0.000001602 0.000002371 0.000005551 4 1 0.000001444 0.000000870 -0.000000953 5 6 -0.000005212 -0.000001571 0.000000427 6 1 0.000000590 0.000000861 -0.000000980 7 1 0.000001149 -0.000000302 -0.000000927 8 1 0.000002148 -0.000005010 -0.000001950 9 6 -0.000000167 -0.000000145 -0.000001825 10 1 0.000000756 0.000002719 0.000000912 11 1 0.000001727 0.000000322 0.000002134 12 1 -0.000003578 0.000002054 0.000000701 13 6 -0.000001879 0.000000261 0.000005627 14 1 0.000000035 -0.000003232 0.000001988 15 1 -0.000001215 -0.000000400 0.000001541 16 1 0.000003232 -0.000000384 -0.000004213 17 15 0.000004144 0.000006971 -0.000009800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009800 RMS 0.000002865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005878 RMS 0.000002150 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= 8.34D-07 DEPred=-5.16D-09 R=-1.62D+02 Trust test=-1.62D+02 RLast= 4.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.03304 0.04404 0.04643 0.04750 0.06991 Eigenvalues --- 0.08152 0.08428 0.08481 0.08499 0.08506 Eigenvalues --- 0.08509 0.08519 0.08672 0.09247 0.10528 Eigenvalues --- 0.12825 0.13644 0.14172 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16114 0.16214 Eigenvalues --- 0.17033 0.21554 0.24200 0.26589 0.32636 Eigenvalues --- 0.37006 0.37076 0.37203 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37379 0.39434 Eigenvalues --- 0.41089 0.47752 0.65307 0.66470 0.91685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.51206 0.11693 -0.01778 0.23198 0.15680 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43244 0.00000 -0.00001 0.00001 0.00000 3.43244 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43243 0.00001 -0.00001 0.00002 0.00001 3.43244 R9 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R12 3.43245 0.00000 -0.00001 0.00002 0.00001 3.43245 R13 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R16 3.43248 -0.00001 -0.00002 0.00003 0.00001 3.43249 A1 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A2 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A3 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A4 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A5 1.91859 0.00001 -0.00001 0.00005 0.00004 1.91863 A6 1.91863 0.00000 0.00001 -0.00001 0.00000 1.91863 A7 1.90260 0.00000 0.00001 -0.00001 -0.00001 1.90259 A8 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A9 1.91858 0.00000 -0.00001 0.00002 0.00001 1.91859 A10 1.90260 0.00000 0.00000 -0.00001 -0.00002 1.90259 A11 1.91861 0.00000 0.00000 0.00002 0.00001 1.91862 A12 1.91860 0.00001 0.00001 0.00000 0.00001 1.91862 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A15 1.91862 0.00000 -0.00001 0.00000 -0.00001 1.91862 A16 1.90259 0.00000 0.00000 0.00000 -0.00001 1.90259 A17 1.91857 0.00000 0.00000 -0.00001 -0.00001 1.91856 A18 1.91863 0.00000 0.00000 0.00003 0.00003 1.91867 A19 1.90259 0.00000 0.00000 -0.00001 0.00000 1.90259 A20 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A21 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91860 A22 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A23 1.91862 0.00000 0.00000 0.00000 -0.00001 1.91861 A24 1.91860 0.00001 0.00000 0.00003 0.00003 1.91863 A25 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91064 A26 1.91069 0.00000 -0.00001 0.00000 -0.00001 1.91068 A27 1.91061 0.00000 0.00000 0.00002 0.00001 1.91062 A28 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A29 1.91063 0.00000 0.00001 -0.00003 -0.00002 1.91062 A30 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 D1 1.04716 0.00000 0.00000 0.00000 0.00001 1.04717 D2 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D3 -1.04722 0.00000 -0.00001 0.00003 0.00002 -1.04720 D4 3.14152 0.00000 0.00000 0.00002 0.00002 3.14155 D5 -1.04724 0.00000 -0.00001 0.00004 0.00003 -1.04721 D6 1.04714 0.00000 -0.00001 0.00005 0.00004 1.04718 D7 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04723 D8 1.04716 0.00000 -0.00001 0.00004 0.00003 1.04719 D9 3.14155 0.00000 -0.00002 0.00005 0.00003 3.14158 D10 1.04720 0.00000 -0.00001 0.00000 0.00000 1.04720 D11 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D13 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D14 1.04713 0.00000 0.00000 0.00001 0.00001 1.04714 D15 -1.04723 0.00000 -0.00001 0.00001 0.00001 -1.04722 D16 -1.04719 0.00000 -0.00001 0.00000 0.00000 -1.04719 D17 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D18 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D19 1.04708 0.00000 -0.00001 0.00002 0.00002 1.04710 D20 3.14151 0.00000 -0.00001 0.00003 0.00002 3.14153 D21 -1.04730 0.00000 0.00000 0.00000 0.00001 -1.04729 D22 3.14145 0.00000 0.00000 0.00001 0.00001 3.14147 D23 -1.04730 0.00000 0.00000 0.00002 0.00001 -1.04729 D24 1.04707 0.00000 0.00001 -0.00001 0.00000 1.04707 D25 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04732 D26 1.04709 0.00000 0.00000 0.00003 0.00002 1.04711 D27 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D28 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D29 -3.14156 0.00000 -0.00001 0.00001 0.00000 -3.14156 D30 1.04726 0.00000 -0.00001 0.00001 0.00000 1.04726 D31 1.04723 0.00000 0.00000 -0.00002 -0.00001 1.04722 D32 -1.04715 0.00000 -0.00001 -0.00001 -0.00001 -1.04717 D33 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D34 -3.14155 0.00000 0.00001 -0.00002 -0.00002 -3.14157 D35 1.04724 0.00000 0.00000 -0.00001 -0.00001 1.04723 D36 -1.04712 0.00000 -0.00001 -0.00001 -0.00002 -1.04714 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000111 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-9.645136D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252098 1.243233 1.483079 2 1 0 -0.158842 1.247548 1.490587 3 1 0 -1.612356 2.275438 1.490640 4 1 0 -1.612403 0.733711 2.380772 5 6 0 -1.252147 -1.325498 0.000001 6 1 0 -1.612438 -1.848122 0.890132 7 1 0 -1.612479 -1.848133 -0.890112 8 1 0 -0.158889 -1.334228 -0.000026 9 6 0 -3.673974 0.387001 -0.000011 10 1 0 -4.046617 1.414825 0.000072 11 1 0 -4.046541 -0.126814 -0.890220 12 1 0 -4.046697 -0.127005 0.890027 13 6 0 -1.252129 1.243247 -1.483048 14 1 0 -1.612400 2.275443 -1.490563 15 1 0 -0.158873 1.247569 -1.490626 16 1 0 -1.612465 0.733735 -2.380738 17 15 0 -1.857598 0.386994 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093294 1.780242 0.000000 4 H 1.093291 1.780252 1.780241 0.000000 5 C 2.966125 3.168238 3.913886 3.168312 0.000000 6 H 3.168265 3.472270 4.167056 2.981252 1.093288 7 H 3.913879 4.167017 4.761493 4.167085 1.093291 8 H 3.168282 2.981191 4.167055 3.472359 1.093292 9 C 2.966171 3.913895 3.168360 3.168345 2.966126 10 H 3.168295 4.167063 2.981287 3.472326 3.913878 11 H 3.913884 4.761440 4.167081 4.167123 3.168276 12 H 3.168445 4.167191 3.472532 2.981432 3.168287 13 C 2.966127 3.168249 3.168281 3.913889 2.966123 14 H 3.168252 3.472270 2.981203 4.167034 3.913865 15 H 3.168293 2.981213 3.472330 4.167076 3.168262 16 H 3.913890 4.167035 4.167064 4.761510 3.168310 17 P 1.816370 2.418279 2.418321 2.418316 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780244 0.000000 8 H 1.780245 1.780245 0.000000 9 C 3.168290 3.168259 3.913879 0.000000 10 H 4.167045 4.167055 4.761483 1.093291 0.000000 11 H 3.472378 2.981207 4.167028 1.093290 1.780245 12 H 2.981251 3.472260 4.167089 1.093294 1.780241 13 C 3.913869 3.168289 3.168266 2.966123 3.168319 14 H 4.761460 4.167064 4.167028 3.168287 2.981286 15 H 4.167032 3.472313 2.981201 3.913878 4.167098 16 H 4.167083 2.981277 3.472340 3.168265 3.472353 17 P 2.418289 2.418312 2.418309 1.816376 2.418314 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168162 3.913909 0.000000 14 H 3.472217 4.167105 1.093289 0.000000 15 H 4.166938 4.761526 1.093291 1.780244 0.000000 16 H 2.981092 4.167044 1.093294 1.780246 1.780240 17 P 2.418268 2.418354 1.816395 2.418313 2.418330 16 17 16 H 0.000000 17 P 2.418345 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 1.499282 -0.071172 -1.022907 2 1 0 2.386357 -0.077682 -0.383893 3 1 0 1.492280 -0.979237 -1.631725 4 1 0 1.541990 0.799581 -1.682643 5 6 0 0.024453 1.512327 1.005716 6 1 0 0.059652 2.391157 0.356333 7 1 0 -0.875278 1.562758 1.624769 8 1 0 0.904038 1.513858 1.655036 9 6 0 -1.465343 0.010259 -1.073275 10 1 0 -1.487451 -0.897338 -1.682424 11 1 0 -2.372605 0.052909 -0.464719 12 1 0 -1.437888 0.881489 -1.733197 13 6 0 -0.058398 -1.451426 1.090488 14 1 0 -0.073331 -2.366499 0.492408 15 1 0 0.820756 -1.464962 1.740249 16 1 0 -0.958557 -1.416137 1.709972 17 15 0 0.000004 0.000012 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090693 3.3090182 3.3089988 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 262.6807917149 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= 0.989541 0.016753 0.006619 0.143120 Ang= 16.59 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009632 A.U. after 5 cycles NFock= 5 Conv=0.73D-09 -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 -0.000001229 0.000008418 -0.000002299 2 1 0.000001066 -0.000001151 0.000002458 3 1 0.000001118 -0.000001347 -0.000001932 4 1 -0.000000116 -0.000001575 -0.000000199 5 6 -0.000000639 0.000001655 0.000004131 6 1 -0.000000819 -0.000001154 0.000001922 7 1 0.000000408 0.000000405 -0.000001585 8 1 0.000000461 -0.000000166 -0.000000883 9 6 -0.000002623 -0.000001161 0.000001672 10 1 -0.000001720 0.000002404 0.000000339 11 1 0.000001549 -0.000000307 -0.000000579 12 1 0.000002786 0.000000893 0.000000707 13 6 -0.000006467 -0.000004080 -0.000000823 14 1 -0.000002171 0.000000155 0.000000523 15 1 0.000001857 0.000000254 0.000002219 16 1 -0.000000163 -0.000000609 0.000001873 17 15 0.000006701 -0.000002636 -0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008418 RMS 0.000002591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007427 RMS 0.000001570 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -4.70D-08 DEPred=-9.65D-10 R= 4.87D+01 Trust test= 4.87D+01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.03620 0.04033 0.04718 0.04977 0.06876 Eigenvalues --- 0.07430 0.08461 0.08486 0.08499 0.08508 Eigenvalues --- 0.08522 0.08674 0.08751 0.09259 0.10729 Eigenvalues --- 0.12886 0.12972 0.14471 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16111 0.16209 0.16774 Eigenvalues --- 0.19982 0.21334 0.24530 0.26217 0.33321 Eigenvalues --- 0.36630 0.37070 0.37193 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37273 0.39245 0.39661 Eigenvalues --- 0.46956 0.48270 0.65399 0.66434 0.90693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.65166 0.15366 -0.00080 0.01849 0.17699 Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43244 0.00000 -0.00001 0.00000 0.00000 3.43244 R9 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43249 -0.00001 -0.00001 0.00000 -0.00001 3.43248 A1 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A3 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A4 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A5 1.91863 0.00000 -0.00002 0.00002 0.00000 1.91863 A6 1.91863 0.00000 0.00001 -0.00002 -0.00001 1.91861 A7 1.90259 0.00000 0.00001 0.00000 0.00000 1.90259 A8 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A9 1.91859 0.00000 -0.00001 0.00002 0.00001 1.91860 A10 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A11 1.91862 0.00000 0.00000 0.00000 -0.00001 1.91861 A12 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90258 0.00000 0.00001 -0.00001 0.00000 1.90258 A15 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A16 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A17 1.91856 0.00000 0.00001 -0.00001 -0.00001 1.91855 A18 1.91867 0.00000 -0.00001 0.00000 -0.00001 1.91865 A19 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A20 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A21 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91858 A22 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A23 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91861 A24 1.91863 0.00000 -0.00001 0.00001 0.00000 1.91863 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91068 0.00000 -0.00001 0.00000 -0.00001 1.91067 A27 1.91062 0.00000 -0.00001 0.00001 0.00000 1.91062 A28 1.91063 0.00000 0.00000 0.00001 0.00000 1.91064 A29 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A30 1.91061 0.00000 0.00000 0.00000 -0.00001 1.91061 D1 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04715 D2 3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D3 -1.04720 0.00000 -0.00001 -0.00001 -0.00002 -1.04723 D4 3.14155 0.00000 -0.00001 0.00001 0.00000 3.14155 D5 -1.04721 0.00000 -0.00001 0.00001 0.00000 -1.04721 D6 1.04718 0.00000 -0.00002 0.00001 -0.00001 1.04716 D7 -1.04723 0.00000 -0.00001 0.00001 0.00000 -1.04723 D8 1.04719 0.00000 -0.00001 0.00001 0.00000 1.04719 D9 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D10 1.04720 0.00000 -0.00001 0.00001 0.00000 1.04720 D11 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04725 D12 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D13 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D14 1.04714 0.00000 0.00000 0.00001 0.00001 1.04715 D15 -1.04722 0.00000 0.00000 0.00002 0.00001 -1.04721 D16 -1.04719 0.00000 0.00000 0.00000 -0.00001 -1.04720 D17 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D18 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D19 1.04710 0.00000 -0.00001 0.00000 -0.00001 1.04710 D20 3.14153 0.00000 -0.00001 0.00001 0.00000 3.14153 D21 -1.04729 0.00000 0.00000 0.00000 0.00000 -1.04729 D22 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D23 -1.04729 0.00000 -0.00001 0.00001 0.00000 -1.04729 D24 1.04707 0.00000 0.00001 0.00000 0.00001 1.04708 D25 -1.04732 0.00000 -0.00001 0.00000 0.00000 -1.04732 D26 1.04711 0.00000 -0.00001 0.00001 0.00000 1.04711 D27 3.14147 0.00000 0.00000 0.00000 0.00001 3.14148 D28 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D29 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D30 1.04726 0.00000 -0.00001 0.00000 -0.00001 1.04725 D31 1.04722 0.00000 0.00001 -0.00001 0.00000 1.04721 D32 -1.04717 0.00000 0.00000 -0.00001 -0.00002 -1.04718 D33 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D34 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D35 1.04723 0.00000 0.00000 -0.00001 -0.00001 1.04722 D36 -1.04714 0.00000 0.00000 -0.00001 -0.00001 -1.04715 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-3.629086D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0099 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.011 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9265 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0098 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9294 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9292 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0104 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0104 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9273 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0102 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9288 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9285 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0104 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0098 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9286 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0103 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9252 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9314 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0104 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0103 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9274 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0097 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9285 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9295 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4715 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4738 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4705 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4713 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4703 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.47 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9982 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0004 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9973 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0009 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9988 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0021 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9997 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9993 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0001 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0033 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9988 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0001 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9966 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0014 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9997 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.997 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9991 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9945 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9964 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0055 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9929 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0051 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.993 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0071 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9949 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.993 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9985 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -179.9978 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0034 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0012 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9982 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9969 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9987 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0019 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252098 1.243233 1.483079 2 1 0 -0.158842 1.247548 1.490587 3 1 0 -1.612356 2.275438 1.490640 4 1 0 -1.612403 0.733711 2.380772 5 6 0 -1.252147 -1.325498 0.000001 6 1 0 -1.612438 -1.848122 0.890132 7 1 0 -1.612479 -1.848133 -0.890112 8 1 0 -0.158889 -1.334228 -0.000026 9 6 0 -3.673974 0.387001 -0.000011 10 1 0 -4.046617 1.414825 0.000072 11 1 0 -4.046541 -0.126814 -0.890220 12 1 0 -4.046697 -0.127005 0.890027 13 6 0 -1.252129 1.243247 -1.483048 14 1 0 -1.612400 2.275443 -1.490563 15 1 0 -0.158873 1.247569 -1.490626 16 1 0 -1.612465 0.733735 -2.380738 17 15 0 -1.857598 0.386994 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093294 1.780242 0.000000 4 H 1.093291 1.780252 1.780241 0.000000 5 C 2.966125 3.168238 3.913886 3.168312 0.000000 6 H 3.168265 3.472270 4.167056 2.981252 1.093288 7 H 3.913879 4.167017 4.761493 4.167085 1.093291 8 H 3.168282 2.981191 4.167055 3.472359 1.093292 9 C 2.966171 3.913895 3.168360 3.168345 2.966126 10 H 3.168295 4.167063 2.981287 3.472326 3.913878 11 H 3.913884 4.761440 4.167081 4.167123 3.168276 12 H 3.168445 4.167191 3.472532 2.981432 3.168287 13 C 2.966127 3.168249 3.168281 3.913889 2.966123 14 H 3.168252 3.472270 2.981203 4.167034 3.913865 15 H 3.168293 2.981213 3.472330 4.167076 3.168262 16 H 3.913890 4.167035 4.167064 4.761510 3.168310 17 P 1.816370 2.418279 2.418321 2.418316 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780244 0.000000 8 H 1.780245 1.780245 0.000000 9 C 3.168290 3.168259 3.913879 0.000000 10 H 4.167045 4.167055 4.761483 1.093291 0.000000 11 H 3.472378 2.981207 4.167028 1.093290 1.780245 12 H 2.981251 3.472260 4.167089 1.093294 1.780241 13 C 3.913869 3.168289 3.168266 2.966123 3.168319 14 H 4.761460 4.167064 4.167028 3.168287 2.981286 15 H 4.167032 3.472313 2.981201 3.913878 4.167098 16 H 4.167083 2.981277 3.472340 3.168265 3.472353 17 P 2.418289 2.418312 2.418309 1.816376 2.418314 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168162 3.913909 0.000000 14 H 3.472217 4.167105 1.093289 0.000000 15 H 4.166938 4.761526 1.093291 1.780244 0.000000 16 H 2.981092 4.167044 1.093294 1.780246 1.780240 17 P 2.418268 2.418354 1.816395 2.418313 2.418330 16 17 16 H 0.000000 17 P 2.418345 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 1.499282 -0.071172 -1.022907 2 1 0 2.386357 -0.077682 -0.383893 3 1 0 1.492280 -0.979237 -1.631725 4 1 0 1.541990 0.799581 -1.682643 5 6 0 0.024453 1.512327 1.005716 6 1 0 0.059652 2.391157 0.356333 7 1 0 -0.875278 1.562758 1.624769 8 1 0 0.904038 1.513858 1.655036 9 6 0 -1.465343 0.010259 -1.073275 10 1 0 -1.487451 -0.897338 -1.682424 11 1 0 -2.372605 0.052909 -0.464719 12 1 0 -1.437888 0.881489 -1.733197 13 6 0 -0.058398 -1.451426 1.090488 14 1 0 -0.073331 -2.366499 0.492408 15 1 0 0.820756 -1.464962 1.740249 16 1 0 -0.958557 -1.416137 1.709972 17 15 0 0.000004 0.000012 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090693 3.3090182 3.3089988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43579 0.43579 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81616 1.09568 Alpha virt. eigenvalues -- 1.09570 1.09572 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50576 1.50578 Alpha virt. eigenvalues -- 1.50579 1.75111 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96538 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19109 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41967 2.47510 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65367 2.65367 2.65367 2.67388 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25159 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27343 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135739 0.377513 0.377514 0.377515 -0.032267 -0.001795 2 H 0.377513 0.484057 -0.016361 -0.016360 -0.001795 -0.000137 3 H 0.377514 -0.016361 0.484053 -0.016361 0.001668 0.000006 4 H 0.377515 -0.016360 -0.016361 0.484055 -0.001795 0.000785 5 C -0.032267 -0.001795 0.001668 -0.001795 5.135739 0.377515 6 H -0.001795 -0.000137 0.000006 0.000785 0.377515 0.484059 7 H 0.001668 0.000006 -0.000029 0.000006 0.377515 -0.016361 8 H -0.001795 0.000785 0.000006 -0.000137 0.377514 -0.016360 9 C -0.032266 0.001668 -0.001795 -0.001795 -0.032268 -0.001795 10 H -0.001795 0.000006 0.000785 -0.000137 0.001668 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.000137 12 H -0.001794 0.000006 -0.000137 0.000785 -0.001795 0.000785 13 C -0.032267 -0.001795 -0.001795 0.001668 -0.032268 0.001668 14 H -0.001795 -0.000137 0.000785 0.000006 0.001668 -0.000029 15 H -0.001795 0.000785 -0.000137 0.000006 -0.001795 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 0.000006 17 P 0.345291 -0.021434 -0.021432 -0.021435 0.345290 -0.021435 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032266 -0.001795 0.001668 -0.001794 2 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000785 5 C 0.377515 0.377514 -0.032268 0.001668 -0.001795 -0.001795 6 H -0.016361 -0.016360 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484056 -0.016361 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016361 0.484056 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135746 0.377514 0.377513 0.377515 10 H 0.000006 -0.000029 0.377514 0.484054 -0.016361 -0.016360 11 H 0.000785 0.000006 0.377513 -0.016361 0.484060 -0.016361 12 H -0.000137 0.000006 0.377515 -0.016360 -0.016361 0.484050 13 C -0.001795 -0.001795 -0.032268 -0.001795 -0.001796 0.001668 14 H 0.000006 0.000006 -0.001795 0.000785 -0.000137 0.000006 15 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 16 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 17 P -0.021433 -0.021433 0.345291 -0.021433 -0.021434 -0.021433 13 14 15 16 17 1 C -0.032267 -0.001795 -0.001795 0.001668 0.345291 2 H -0.001795 -0.000137 0.000785 0.000006 -0.021434 3 H -0.001795 0.000785 -0.000137 0.000006 -0.021432 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021435 5 C -0.032268 0.001668 -0.001795 -0.001795 0.345290 6 H 0.001668 -0.000029 0.000006 0.000006 -0.021435 7 H -0.001795 0.000006 -0.000137 0.000785 -0.021433 8 H -0.001795 0.000006 0.000785 -0.000137 -0.021433 9 C -0.032268 -0.001795 0.001668 -0.001795 0.345291 10 H -0.001795 0.000785 0.000006 -0.000137 -0.021433 11 H -0.001796 -0.000137 0.000006 0.000785 -0.021434 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 13 C 5.135748 0.377514 0.377513 0.377514 0.345292 14 H 0.377514 0.484059 -0.016361 -0.016360 -0.021435 15 H 0.377513 -0.016361 0.484058 -0.016361 -0.021434 16 H 0.377514 -0.016360 -0.016361 0.484054 -0.021432 17 P 0.345292 -0.021435 -0.021434 -0.021432 13.150617 Mulliken charges: 1 1 C -0.511008 2 H 0.193218 3 H 0.193220 4 H 0.193220 5 C -0.511005 6 H 0.193215 7 H 0.193218 8 H 0.193217 9 C -0.511013 10 H 0.193220 11 H 0.193216 12 H 0.193221 13 C -0.511012 14 H 0.193216 15 H 0.193217 16 H 0.193218 17 P 0.725423 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068649 5 C 0.068645 9 C 0.068643 13 C 0.068639 17 P 0.725423 Electronic spatial extent (au): = 603.1072 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= -31.2638 YY= -31.2641 ZZ= -31.2639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0002 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0962 YYY= 0.1727 ZZZ= 0.0029 XYY= -0.0257 XXY= -0.0611 XXZ= -1.9788 XZZ= -0.0705 YZZ= -0.1115 YYZ= 1.9752 XYZ= 0.1100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.0591 YYYY= -235.0374 ZZZZ= -246.7942 XXXY= -0.6643 XXXZ= -0.1731 YYYX= 0.6414 YYYZ= 0.3538 ZZZX= 0.3823 ZZZY= -0.6852 XXYY= -86.1782 XXZZ= -74.4146 YYZZ= -74.4295 XXYZ= 0.3309 YYXZ= -0.2093 ZZXY= 0.0223 N-N= 2.626807917149D+02 E-N=-1.693578728202D+03 KE= 4.978542895439D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\19 -Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9\\PCH44 6-31G Optimisation\\1,1\C,-1.2520979 343,1.2432328178,1.4830787512\H,-0.1588422619,1.2475480244,1.490587440 9\H,-1.6123563576,2.2754381411,1.4906404704\H,-1.6124029512,0.73371091 6,2.380771987\C,-1.2521467059,-1.3254983124,0.0000006251\H,-1.61243774 76,-1.8481218113,0.8901324577\H,-1.6124790926,-1.848132866,-0.89011163 63\H,-0.1588893272,-1.3342284002,-0.0000263162\C,-3.6739740116,0.38700 14596,-0.0000112956\H,-4.0466171323,1.414825311,0.0000721234\H,-4.0465 405408,-0.1268144005,-0.8902198749\H,-4.0466966778,-0.127004856,0.8900 267863\C,-1.2521291919,1.2432471112,-1.4830479159\H,-1.6124003733,2.27 54432552,-1.4905629218\H,-0.1588731154,1.2475685057,-1.4906257963\H,-1 .6124653674,0.7337353345,-2.380738072\P,-1.8575976212,0.3869940099,0.0 000332272\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.8270096\RMSD=7.3 30e-10\RMSF=2.591e-06\Dipole=-0.0000155,-0.0000003,0.000025\Quadrupole =0.0000568,-0.0000743,0.0000175,0.0000339,0.0000203,0.0001008\PG=C01 [ X(C4H12P1)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 22 minutes 16.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 17:52:16 2014.