Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80124/Gau-21023.inp" -scrdir="/home/scan-user-1/run/80124/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21024. 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 14-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415553.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.31262 -0.2736 0. H 0.95594 -0.778 -0.87365 H 2.38262 -0.27361 0. H 0.95594 -0.778 0.87365 C -0.7407 1.17835 0. H -1.09737 0.67395 0.87365 H -1.09735 2.18716 0. H -1.09737 0.67395 -0.87365 C 1.31264 1.90429 1.2574 H 2.38264 1.90258 1.25838 H 0.95759 2.91366 1.25643 H 0.95437 1.40102 2.13106 C 1.31264 1.90429 -1.2574 H 2.38264 1.9044 -1.25733 H 0.95609 1.3998 -2.13106 H 0.95587 2.91305 -1.25748 P 0.7993 1.17833 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9999 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) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.8889 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.8889 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.1111 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.8889 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.1111 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.8889 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.1111 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.8889 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.8889 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0085 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9915 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.9915 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9915 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0085 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.9915 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9915 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9915 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0085 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 1.312615 -0.273601 0.000000 2 1 0 0.955941 -0.778000 -0.873651 3 1 0 2.382615 -0.273614 -0.000001 4 1 0 0.955943 -0.778000 0.873652 5 6 0 -0.740701 1.178350 0.000000 6 1 0 -1.097373 0.673951 0.873651 7 1 0 -1.097355 2.187160 0.000000 8 1 0 -1.097374 0.673951 -0.873651 9 6 0 1.312642 1.904287 1.257405 10 1 0 2.382640 1.902580 1.258383 11 1 0 0.957585 2.913660 1.256428 12 1 0 0.954373 1.401019 2.131055 13 6 0 1.312642 1.904287 -1.257405 14 1 0 2.382642 1.904404 -1.257330 15 1 0 0.956091 1.399802 -2.131056 16 1 0 0.955865 2.913054 -1.257480 17 15 0 0.799299 1.178331 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 2.514810 2.732977 3.444314 2.732978 0.000000 6 H 2.732977 3.062242 3.710993 2.514810 1.070000 7 H 3.444314 3.710992 4.262112 3.710993 1.070000 8 H 2.732978 2.514809 3.710993 3.062244 1.070000 9 C 2.514809 3.444314 2.732977 2.732977 2.514809 10 H 2.732077 3.710330 2.513832 3.060881 3.444313 11 H 3.444313 4.262111 3.710531 3.711452 2.733878 12 H 2.733878 3.711655 3.063604 2.515788 2.732078 13 C 2.514809 2.732977 2.732977 3.444314 2.514809 14 H 2.733046 3.062347 2.514883 3.711043 3.444314 15 H 2.732908 2.514734 3.062138 3.710942 2.733046 16 H 3.444314 3.710957 3.711027 4.262112 2.732909 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 3.710531 3.711452 4.262111 1.070000 0.000000 11 H 3.063604 2.515788 3.711655 1.070000 1.747303 12 H 2.513832 3.060882 3.710330 1.070000 1.747303 13 C 3.444314 2.732977 2.732978 2.514810 2.733878 14 H 4.262112 3.710957 3.711028 2.732909 2.515714 15 H 3.711043 3.062347 2.514884 3.444314 3.711620 16 H 3.710942 2.514734 3.062139 2.733047 3.063709 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 2.732079 3.444314 0.000000 14 H 3.060778 3.711401 1.070000 0.000000 15 H 3.710366 4.262112 1.070000 1.747303 0.000000 16 H 2.513909 3.710583 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 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471191081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625318873 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34923 -10.34923 Alpha occ. eigenvalues -- -6.76736 -4.92661 -4.92661 -4.92661 -1.09642 Alpha occ. eigenvalues -- -0.93470 -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 -0.55762 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04976 Alpha virt. eigenvalues -- -0.04975 -0.03225 -0.03224 -0.03224 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04891 0.04892 0.04892 Alpha virt. eigenvalues -- 0.14086 0.21230 0.21231 0.21231 0.27821 Alpha virt. eigenvalues -- 0.27821 0.34500 0.42845 0.42845 0.42846 Alpha virt. eigenvalues -- 0.49730 0.49731 0.49731 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63201 0.63201 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 0.79610 Alpha virt. eigenvalues -- 0.79611 1.08407 1.08407 1.08408 1.15483 Alpha virt. eigenvalues -- 1.23950 1.23952 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64623 Alpha virt. eigenvalues -- 1.64623 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 2.16299 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19407 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35813 2.35814 Alpha virt. eigenvalues -- 2.50144 2.50145 2.50145 2.52015 2.68216 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00675 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36259 3.36259 3.45618 Alpha virt. eigenvalues -- 4.37818 4.37819 4.37819 4.39350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121929 0.380891 0.380903 0.380880 -0.075284 -0.007335 2 H 0.380891 0.474675 -0.010421 -0.010415 -0.007330 -0.000401 3 H 0.380903 -0.010421 0.474689 -0.010421 0.005104 0.000108 4 H 0.380880 -0.010415 -0.010421 0.474667 -0.007337 0.000901 5 C -0.075284 -0.007330 0.005104 -0.007337 5.121863 0.380925 6 H -0.007335 -0.000401 0.000108 0.000901 0.380925 0.474725 7 H 0.005102 0.000108 -0.000137 0.000108 0.380876 -0.010424 8 H -0.007341 0.000901 0.000108 -0.000401 0.380914 -0.010418 9 C -0.075309 0.005104 -0.007341 -0.007330 -0.075311 -0.007337 10 H -0.007341 0.000109 0.000905 -0.000404 0.005104 0.000108 11 H 0.005104 -0.000137 0.000108 0.000108 -0.007329 -0.000399 12 H -0.007327 0.000107 -0.000399 0.000898 -0.007339 0.000906 13 C -0.075308 -0.007341 -0.007334 0.005104 -0.075311 0.005104 14 H -0.007336 -0.000401 0.000901 0.000108 0.005104 -0.000137 15 H -0.007330 0.000902 -0.000401 0.000108 -0.007337 0.000108 16 H 0.005104 0.000108 0.000108 -0.000137 -0.007335 0.000108 17 P 0.422811 -0.024372 -0.024372 -0.024357 0.422672 -0.024407 7 8 9 10 11 12 1 C 0.005102 -0.007341 -0.075309 -0.007341 0.005104 -0.007327 2 H 0.000108 0.000901 0.005104 0.000109 -0.000137 0.000107 3 H -0.000137 0.000108 -0.007341 0.000905 0.000108 -0.000399 4 H 0.000108 -0.000401 -0.007330 -0.000404 0.000108 0.000898 5 C 0.380876 0.380914 -0.075311 0.005104 -0.007329 -0.007339 6 H -0.010424 -0.010418 -0.007337 0.000108 -0.000399 0.000906 7 H 0.474709 -0.010424 -0.007331 0.000108 0.000899 -0.000404 8 H -0.010424 0.474717 0.005104 -0.000137 0.000107 0.000109 9 C -0.007331 0.005104 5.121805 0.380898 0.380894 0.380903 10 H 0.000108 -0.000137 0.380898 0.474707 -0.010420 -0.010423 11 H 0.000899 0.000107 0.380894 -0.010420 0.474706 -0.010422 12 H -0.000404 0.000109 0.380903 -0.010423 -0.010422 0.474721 13 C -0.007338 -0.007326 -0.075324 -0.007328 -0.007341 0.005104 14 H 0.000108 0.000108 -0.007330 0.000898 -0.000404 0.000108 15 H -0.000401 0.000902 0.005104 0.000107 0.000109 -0.000137 16 H 0.000902 -0.000401 -0.007340 -0.000398 0.000905 0.000108 17 P -0.024335 -0.024392 0.422760 -0.024377 -0.024362 -0.024378 13 14 15 16 17 1 C -0.075308 -0.007336 -0.007330 0.005104 0.422811 2 H -0.007341 -0.000401 0.000902 0.000108 -0.024372 3 H -0.007334 0.000901 -0.000401 0.000108 -0.024372 4 H 0.005104 0.000108 0.000108 -0.000137 -0.024357 5 C -0.075311 0.005104 -0.007337 -0.007335 0.422672 6 H 0.005104 -0.000137 0.000108 0.000108 -0.024407 7 H -0.007338 0.000108 -0.000401 0.000902 -0.024335 8 H -0.007326 0.000108 0.000902 -0.000401 -0.024392 9 C -0.075324 -0.007330 0.005104 -0.007340 0.422760 10 H -0.007328 0.000898 0.000107 -0.000398 -0.024377 11 H -0.007341 -0.000404 0.000109 0.000905 -0.024362 12 H 0.005104 0.000108 -0.000137 0.000108 -0.024378 13 C 5.121806 0.380887 0.380903 0.380905 0.422761 14 H 0.380887 0.474699 -0.010422 -0.010420 -0.024362 15 H 0.380903 -0.010422 0.474721 -0.010423 -0.024378 16 H 0.380905 -0.010420 -0.010423 0.474713 -0.024377 17 P 0.422761 -0.024362 -0.024378 -0.024377 13.245339 Mulliken charges: 1 1 C -0.432814 2 H 0.197914 3 H 0.197891 4 H 0.197920 5 C -0.432652 6 H 0.197864 7 H 0.197873 8 H 0.197870 9 C -0.432620 10 H 0.197884 11 H 0.197874 12 H 0.197866 13 C -0.432621 14 H 0.197890 15 H 0.197866 16 H 0.197868 17 P 0.356127 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160911 5 C 0.160955 9 C 0.161004 13 C 0.161003 17 P 0.356127 Electronic spatial extent (au): = 834.0760 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8393 Y= 5.6598 Z= 0.0000 Tot= 6.8391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7913 YY= -25.1907 ZZ= -31.8599 XY= 4.5239 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1773 YY= 3.4232 ZZ= -3.2460 XY= 4.5239 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.5866 YYY= -103.8040 ZZZ= 0.0000 XYY= -20.8120 XXY= -33.9292 XXZ= 0.0023 XZZ= -26.1456 YZZ= -38.5003 YYZ= -0.0023 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.2964 YYYY= -438.2705 ZZZZ= -186.6579 XXXY= -85.5466 XXXZ= 0.0102 YYYX= -88.4545 YYYZ= -0.0097 ZZZX= -0.0071 ZZZY= 0.0050 XXYY= -125.8343 XXZZ= -85.8450 YYZZ= -108.7198 XXYZ= 0.0006 YYXZ= 0.0024 ZZXY= -28.4767 N-N= 3.004471191081D+02 E-N=-1.770961465791D+03 KE= 5.008178460204D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064766654 -0.183138722 0.000003115 2 1 -0.001235674 -0.016073281 -0.011227342 3 1 0.017132007 -0.009504476 -0.000001620 4 1 -0.001232175 -0.016072743 0.011231551 5 6 -0.194410889 0.000047517 -0.000002920 6 1 -0.014595701 -0.006524706 0.011241074 7 1 -0.014549763 0.012997685 0.000001439 8 1 -0.014596702 -0.006521298 -0.011244955 9 6 0.064751398 0.091496024 0.158586082 10 1 0.017108091 0.004797086 0.008269338 11 1 -0.001239657 0.017768686 0.008220190 12 1 -0.001252449 -0.001715573 0.019450057 13 6 0.064756685 0.091493034 -0.158585638 14 1 0.017108677 0.004810235 -0.008262329 15 1 -0.001237989 -0.001725148 -0.019450297 16 1 -0.001251855 0.017762141 -0.008227184 17 15 -0.000020659 0.000103539 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.194410889 RMS 0.055228858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238410250 RMS 0.053283986 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=-2.60670044D-01 EMin= 4.60355369D-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)= 0.07364644 RMS(Int)= 0.00007487 Iteration 2 RMS(Cart)= 0.00006000 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R3 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R4 2.91018 0.23841 0.00000 0.14460 0.14460 3.05477 R5 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R6 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R7 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R8 2.91018 0.23815 0.00000 0.14444 0.14444 3.05462 R9 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R10 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R11 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R12 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R15 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R16 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 A1 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A2 1.91063 -0.00970 0.00000 -0.01271 -0.01279 1.89784 A3 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A4 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A5 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A6 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A7 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A8 1.91063 -0.00955 0.00000 -0.01251 -0.01259 1.89804 A9 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A10 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A11 1.91063 0.00946 0.00000 0.01239 0.01231 1.92295 A12 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A13 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A14 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A15 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A16 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A17 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A18 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A19 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A20 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A21 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A22 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A23 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A24 1.91063 0.00958 0.00000 0.01256 0.01247 1.92311 A25 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A26 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A27 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A28 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91059 A29 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91059 A30 1.91063 0.00001 0.00000 0.00002 0.00002 1.91065 D1 1.04720 -0.00001 0.00000 -0.00002 -0.00002 1.04718 D2 3.14159 -0.00003 0.00000 -0.00005 -0.00005 3.14154 D3 -1.04720 0.00001 0.00000 0.00001 0.00001 -1.04718 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00002 0.00000 -0.00003 -0.00003 -1.04723 D6 1.04720 0.00002 0.00000 0.00003 0.00003 1.04723 D7 -1.04720 0.00001 0.00000 0.00001 0.00001 -1.04719 D8 1.04720 -0.00001 0.00000 -0.00002 -0.00002 1.04718 D9 3.14159 0.00003 0.00000 0.00004 0.00004 -3.14155 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D11 -1.04720 -0.00001 0.00000 -0.00002 -0.00002 -1.04722 D12 3.14159 0.00001 0.00000 0.00002 0.00002 -3.14158 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 -0.00001 0.00000 -0.00002 -0.00002 1.04718 D15 -1.04720 0.00001 0.00000 0.00002 0.00002 -1.04718 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 -3.14159 -0.00001 0.00000 -0.00002 -0.00002 3.14157 D18 1.04720 0.00001 0.00000 0.00002 0.00002 1.04721 D19 1.04526 0.00003 0.00000 0.00005 0.00005 1.04531 D20 3.13965 0.00004 0.00000 0.00006 0.00006 3.13971 D21 -1.04914 -0.00001 0.00000 -0.00002 -0.00002 -1.04915 D22 3.13965 0.00003 0.00000 0.00005 0.00005 3.13971 D23 -1.04914 0.00003 0.00000 0.00006 0.00006 -1.04908 D24 1.04526 -0.00001 0.00000 -0.00002 -0.00002 1.04524 D25 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D26 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D27 3.13965 -0.00004 0.00000 -0.00006 -0.00006 3.13959 D28 -1.04735 -0.00002 0.00000 -0.00004 -0.00004 -1.04739 D29 3.14144 -0.00003 0.00000 -0.00004 -0.00004 3.14140 D30 1.04705 0.00002 0.00000 0.00003 0.00003 1.04708 D31 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D32 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D33 3.14144 0.00004 0.00000 0.00007 0.00007 3.14152 D34 3.14144 -0.00002 0.00000 -0.00004 -0.00004 3.14141 D35 1.04705 -0.00003 0.00000 -0.00004 -0.00004 1.04701 D36 -1.04735 0.00002 0.00000 0.00003 0.00003 -1.04731 Item Value Threshold Converged? Maximum Force 0.238410 0.000450 NO RMS Force 0.053284 0.000300 NO Maximum Displacement 0.173240 0.001800 NO RMS Displacement 0.073653 0.001200 NO Predicted change in Energy=-1.158165D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338094 -0.345766 0.000001 2 1 0 0.985190 -0.865167 -0.876107 3 1 0 2.415901 -0.359274 -0.000001 4 1 0 0.985194 -0.865164 0.876114 5 6 0 -0.817126 1.178392 -0.000001 6 1 0 -1.189048 0.672558 0.876154 7 1 0 -1.188861 2.190149 0.000000 8 1 0 -1.189048 0.672561 -0.876159 9 6 0 1.338090 1.940340 1.319846 10 1 0 2.415888 1.945470 1.332622 11 1 0 0.986732 2.959321 1.330506 12 1 0 0.983530 1.442375 2.207625 13 6 0 1.338091 1.940340 -1.319846 14 1 0 2.415891 1.947288 -1.331572 15 1 0 0.985245 1.441162 -2.207627 16 1 0 0.985018 2.958715 -1.331554 17 15 0 0.799308 1.178320 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077908 0.000000 3 H 1.077892 1.752263 0.000000 4 H 1.077909 1.752222 1.752263 0.000000 5 C 2.639703 2.862174 3.580067 2.862177 0.000000 6 H 2.862005 3.187840 3.850711 2.663065 1.077888 7 H 3.579994 3.850846 4.415185 3.850847 1.077886 8 H 2.862008 2.663065 3.850713 3.187851 1.077889 9 C 2.639748 3.580170 2.862149 2.862217 2.639606 10 H 2.861343 3.850333 2.662279 3.186683 3.580039 11 H 3.580125 4.415411 3.850434 3.851384 2.862841 12 H 2.862999 3.851514 3.189238 2.664144 2.861060 13 C 2.639749 2.862221 2.862148 3.580172 2.639605 14 H 2.862312 3.188143 2.663327 3.851059 3.580039 15 H 2.862033 2.663099 3.187782 3.850792 2.862028 16 H 3.580125 3.850910 3.850911 4.415411 2.861871 17 P 1.616517 2.231133 2.231046 2.231133 1.616434 6 7 8 9 10 6 H 0.000000 7 H 1.752349 0.000000 8 H 1.752313 1.752349 0.000000 9 C 2.861916 2.861796 3.579962 0.000000 10 H 3.850225 3.850969 4.415266 1.077886 0.000000 11 H 3.189002 2.663658 3.851319 1.077909 1.752251 12 H 2.661866 3.186229 3.849992 1.077884 1.752251 13 C 3.579960 2.861797 2.861914 2.639692 2.863086 14 H 4.415266 3.850493 3.850703 2.862118 2.664195 15 H 3.850715 3.187685 2.662912 3.580048 3.851549 16 H 3.850591 2.662608 3.187545 2.862110 3.189340 17 P 2.230919 2.230832 2.230920 1.616464 2.231084 11 12 13 14 15 11 H 0.000000 12 H 1.752276 0.000000 13 C 2.861143 3.580047 0.000000 14 H 3.186435 3.851300 1.077886 0.000000 15 H 3.850090 4.415252 1.077884 1.752250 0.000000 16 H 2.662061 3.850335 1.077908 1.752251 1.752276 17 P 2.230995 2.230980 1.616464 2.231084 2.230981 16 17 16 H 0.000000 17 P 2.230994 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0841776 4.0840240 4.0838125 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4801050822 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 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= -0.000012 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 174 IAlg= 4 N= 139 NDim= 139 NE2= 11917239 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737324780 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037262633 -0.105351244 0.000002991 2 1 -0.001267995 -0.009921889 -0.007777171 3 1 0.011440459 -0.005399339 -0.000000980 4 1 -0.001265358 -0.009921217 0.007779233 5 6 -0.111848338 0.000031483 -0.000002861 6 1 -0.008845205 -0.004507694 0.007776971 7 1 -0.008851866 0.008955145 0.000000786 8 1 -0.008846052 -0.004505194 -0.007778811 9 6 0.037253837 0.052634953 0.091222451 10 1 0.011410502 0.002742357 0.004661333 11 1 -0.001261040 0.011672065 0.004685954 12 1 -0.001281021 -0.001787989 0.012417249 13 6 0.037258786 0.052632150 -0.091222078 14 1 0.011410599 0.002750349 -0.004657233 15 1 -0.001271730 -0.001793734 -0.012416982 16 1 -0.001269594 0.011668518 -0.004690291 17 15 -0.000028618 0.000101280 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.111848338 RMS 0.031891780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138514823 RMS 0.031018240 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)= 0.10802076 RMS(Int)= 0.01970786 Iteration 2 RMS(Cart)= 0.03938663 RMS(Int)= 0.00024855 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R2 2.03692 0.01150 0.02983 0.00000 0.02983 2.06675 R3 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R4 3.05477 0.13851 0.28919 0.00000 0.28919 3.34396 R5 2.03691 0.01148 0.02981 0.00000 0.02981 2.06672 R6 2.03691 0.01147 0.02980 0.00000 0.02980 2.06671 R7 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R8 3.05462 0.13839 0.28888 0.00000 0.28888 3.34350 R9 2.03691 0.01148 0.02980 0.00000 0.02980 2.06671 R10 2.03695 0.01149 0.02989 0.00000 0.02989 2.06684 R11 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R12 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 R13 2.03691 0.01148 0.02981 0.00000 0.02981 2.06671 R14 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R15 2.03695 0.01149 0.02989 0.00000 0.02989 2.06684 R16 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 A1 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A2 1.89784 -0.00538 -0.02558 0.00000 -0.02603 1.87182 A3 1.92323 0.00524 0.02520 0.00000 0.02472 1.94795 A4 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A5 1.92313 0.00522 0.02500 0.00000 0.02452 1.94765 A6 1.92323 0.00523 0.02520 0.00000 0.02472 1.94795 A7 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87261 A8 1.89804 -0.00530 -0.02518 0.00000 -0.02562 1.87242 A9 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A10 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87260 A11 1.92295 0.00518 0.02462 0.00000 0.02416 1.94710 A12 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A13 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A14 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87214 A15 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A16 1.89796 -0.00535 -0.02534 0.00000 -0.02578 1.87218 A17 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A18 1.92311 0.00518 0.02496 0.00000 0.02448 1.94760 A19 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A20 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A21 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A22 1.89796 -0.00535 -0.02534 0.00000 -0.02578 1.87218 A23 1.92311 0.00518 0.02496 0.00000 0.02449 1.94760 A24 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A25 1.91064 -0.00002 0.00002 0.00000 0.00002 1.91066 A26 1.91067 0.00001 0.00007 0.00000 0.00007 1.91073 A27 1.91067 0.00001 0.00007 0.00000 0.00007 1.91073 A28 1.91059 0.00001 -0.00009 0.00000 -0.00009 1.91049 A29 1.91059 0.00001 -0.00010 0.00000 -0.00010 1.91049 A30 1.91065 -0.00001 0.00004 0.00000 0.00004 1.91069 D1 1.04718 -0.00001 -0.00003 0.00000 -0.00003 1.04715 D2 3.14154 -0.00001 -0.00010 0.00000 -0.00010 3.14145 D3 -1.04718 -0.00001 0.00003 0.00000 0.00003 -1.04715 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04723 0.00000 -0.00007 0.00000 -0.00007 -1.04730 D6 1.04723 0.00000 0.00006 0.00000 0.00006 1.04729 D7 -1.04719 0.00001 0.00002 0.00000 0.00002 -1.04716 D8 1.04718 0.00001 -0.00004 0.00000 -0.00004 1.04714 D9 -3.14155 0.00000 0.00009 0.00000 0.00009 -3.14146 D10 1.04719 0.00000 -0.00001 0.00000 0.00000 1.04719 D11 -1.04722 0.00000 -0.00004 0.00000 -0.00004 -1.04726 D12 -3.14158 0.00000 0.00003 0.00000 0.00003 -3.14155 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04718 0.00000 -0.00004 0.00000 -0.00004 1.04714 D15 -1.04718 0.00000 0.00003 0.00000 0.00003 -1.04715 D16 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D17 3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14153 D18 1.04721 0.00000 0.00003 0.00000 0.00003 1.04724 D19 1.04531 0.00003 0.00011 0.00000 0.00011 1.04542 D20 3.13971 0.00002 0.00012 0.00000 0.00012 3.13983 D21 -1.04915 0.00002 -0.00004 0.00000 -0.00004 -1.04919 D22 3.13971 0.00002 0.00010 0.00000 0.00011 3.13981 D23 -1.04908 0.00001 0.00011 0.00000 0.00011 -1.04897 D24 1.04524 0.00001 -0.00004 0.00000 -0.00004 1.04520 D25 -1.04912 0.00002 0.00003 0.00000 0.00002 -1.04910 D26 1.04528 0.00000 0.00003 0.00000 0.00003 1.04531 D27 3.13959 0.00001 -0.00012 0.00000 -0.00012 3.13947 D28 -1.04739 -0.00002 -0.00008 0.00000 -0.00008 -1.04747 D29 3.14140 -0.00001 -0.00009 0.00000 -0.00009 3.14131 D30 1.04708 -0.00002 0.00006 0.00000 0.00006 1.04714 D31 1.04705 -0.00001 0.00000 0.00000 0.00000 1.04705 D32 -1.04735 0.00000 -0.00001 0.00000 -0.00001 -1.04736 D33 3.14152 0.00000 0.00014 0.00000 0.00015 -3.14152 D34 3.14141 -0.00002 -0.00008 0.00000 -0.00008 3.14133 D35 1.04701 0.00000 -0.00008 0.00000 -0.00009 1.04692 D36 -1.04731 -0.00001 0.00007 0.00000 0.00007 -1.04725 Item Value Threshold Converged? Maximum Force 0.138515 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346267 0.001800 NO RMS Displacement 0.147228 0.001200 NO Predicted change in Energy=-4.726954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389056 -0.490104 0.000004 2 1 0 1.043887 -1.039327 -0.880589 3 1 0 2.481979 -0.530664 -0.000001 4 1 0 1.043898 -1.039319 0.880610 5 6 0 -0.969965 1.178483 -0.000004 6 1 0 -1.372284 0.670023 0.880738 7 1 0 -1.371761 2.195658 0.000001 8 1 0 -1.372284 0.670034 -0.880756 9 6 0 1.388986 2.012445 1.444730 10 1 0 2.481874 2.031285 1.481157 11 1 0 1.045212 3.050184 1.478722 12 1 0 1.042034 1.525362 2.360398 13 6 0 1.388988 2.012444 -1.444731 14 1 0 2.481879 2.033090 -1.480115 15 1 0 1.043742 1.524157 -2.360402 16 1 0 1.043511 3.049580 -1.479761 17 15 0 0.799337 1.178290 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093724 0.000000 3 H 1.093675 1.761329 0.000000 4 H 1.093726 1.761199 1.761330 0.000000 5 C 2.889492 3.122453 3.851895 3.122462 0.000000 6 H 3.121952 3.444131 4.131912 2.959694 1.093663 7 H 3.851679 4.132303 4.720608 4.132307 1.093657 8 H 3.121963 2.959696 4.131918 3.444159 1.093666 9 C 2.889634 3.852209 3.122384 3.122591 2.889186 10 H 3.121774 4.132108 2.959293 3.443406 3.851792 11 H 3.852074 4.721277 4.131996 4.133010 3.122632 12 H 3.123138 4.132993 3.445601 2.960974 3.120891 13 C 2.889637 3.122604 3.122382 3.852214 2.889184 14 H 3.122743 3.444851 2.960333 4.132857 3.851793 15 H 3.122180 2.959949 3.444170 4.132259 3.121857 16 H 3.852073 4.132574 4.132435 4.721275 3.121662 17 P 1.769550 2.398555 2.398292 2.398557 1.769302 6 7 8 9 10 6 H 0.000000 7 H 1.761608 0.000000 8 H 1.761494 1.761607 0.000000 9 C 3.121665 3.121304 3.851566 0.000000 10 H 4.131352 4.131749 4.720823 1.093657 0.000000 11 H 3.444857 2.959492 4.132376 1.093727 1.761294 12 H 2.958028 3.441974 4.131053 1.093651 1.761295 13 C 3.851561 3.121306 3.121658 2.889461 3.123392 14 H 4.720821 4.131309 4.131794 3.122429 2.961273 15 H 4.131794 3.443410 2.959064 3.851837 4.133156 16 H 4.131624 2.958448 3.443415 3.122123 3.445700 17 P 2.397911 2.397646 2.397914 1.769392 2.398408 11 12 13 14 15 11 H 0.000000 12 H 1.761376 0.000000 13 C 3.121164 3.851835 0.000000 14 H 3.442849 4.132854 1.093658 0.000000 15 H 4.131299 4.720801 1.093651 1.761293 0.000000 16 H 2.958484 4.131594 1.093724 1.761293 1.761375 17 P 2.398137 2.398092 1.769391 2.398409 2.398094 16 17 16 H 0.000000 17 P 2.398132 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4487894 3.4484195 3.4478975 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4188017081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 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= -0.000014 -0.000014 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822930059 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008434836 -0.023854879 0.000003057 2 1 -0.001357054 0.001822827 -0.001202882 3 1 0.000579952 0.002509115 -0.000000427 4 1 -0.001355440 0.001823668 0.001202210 5 6 -0.025242119 -0.000009418 -0.000002994 6 1 0.002148081 -0.000677312 0.001194441 7 1 0.002098009 0.001333164 0.000000463 8 1 0.002148279 -0.000675748 -0.001193883 9 6 0.008416565 0.011928456 0.020623934 10 1 0.000598198 -0.001231526 -0.002201491 11 1 -0.001350994 0.000101993 -0.002143273 12 1 -0.001369197 -0.001962880 -0.000968781 13 6 0.008421049 0.011925140 -0.020623906 14 1 0.000598287 -0.001233758 0.002199921 15 1 -0.001371512 -0.001961533 0.000968955 16 1 -0.001349728 0.000104032 0.002144646 17 15 -0.000047211 0.000058661 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.025242119 RMS 0.007185193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018847746 RMS 0.004369473 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 0.08282 Eigenvalues --- 0.08283 0.08283 0.08283 0.08284 0.08284 Eigenvalues --- 0.08286 0.08287 0.08310 0.08312 0.08313 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 0.16258 0.16259 0.16449 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 --- 0.37568 0.41175 0.64821 0.64821 0.64821 RFO step: Lambda=-1.74141585D-03 EMin= 4.60355369D-02 Quartic linear search produced a step of 0.22312. Iteration 1 RMS(Cart)= 0.02494568 RMS(Int)= 0.00013866 Iteration 2 RMS(Cart)= 0.00013120 RMS(Int)= 0.00008677 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R2 2.06675 0.00048 0.00665 -0.00199 0.00467 2.07141 R3 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R4 3.34396 0.01879 0.06452 0.00848 0.07300 3.41697 R5 2.06672 0.00048 0.00665 -0.00197 0.00468 2.07140 R6 2.06671 0.00047 0.00665 -0.00200 0.00465 2.07137 R7 2.06673 0.00048 0.00665 -0.00198 0.00468 2.07140 R8 3.34350 0.01885 0.06445 0.00861 0.07307 3.41656 R9 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R10 2.06684 0.00045 0.00667 -0.00207 0.00460 2.07145 R11 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R12 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 R13 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R14 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R15 2.06684 0.00045 0.00667 -0.00206 0.00460 2.07144 R16 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 A1 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A2 1.87182 0.00261 -0.00581 0.02132 0.01536 1.88718 A3 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A4 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A5 1.94765 -0.00242 0.00547 -0.01976 -0.01446 1.93319 A6 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A7 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88752 A8 1.87242 0.00259 -0.00572 0.02106 0.01519 1.88761 A9 1.94745 -0.00241 0.00544 -0.01961 -0.01433 1.93313 A10 1.87260 0.00254 -0.00569 0.02075 0.01491 1.88751 A11 1.94710 -0.00232 0.00539 -0.01901 -0.01378 1.93332 A12 1.94745 -0.00241 0.00544 -0.01960 -0.01432 1.93313 A13 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A14 1.87214 0.00262 -0.00576 0.02128 0.01536 1.88750 A15 1.94801 -0.00246 0.00552 -0.02001 -0.01465 1.93336 A16 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A17 1.94758 -0.00237 0.00546 -0.01933 -0.01403 1.93355 A18 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A19 1.87214 0.00262 -0.00576 0.02128 0.01536 1.88750 A20 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A21 1.94801 -0.00246 0.00552 -0.02001 -0.01465 1.93336 A22 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A23 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A24 1.94758 -0.00237 0.00546 -0.01933 -0.01404 1.93354 A25 1.91066 -0.00001 0.00000 -0.00003 -0.00002 1.91064 A26 1.91073 -0.00002 0.00001 -0.00031 -0.00029 1.91044 A27 1.91073 -0.00002 0.00002 -0.00031 -0.00029 1.91044 A28 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A29 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A30 1.91069 -0.00002 0.00001 -0.00013 -0.00013 1.91056 D1 1.04715 0.00001 -0.00001 0.00008 0.00007 1.04722 D2 3.14145 0.00003 -0.00002 0.00035 0.00033 -3.14141 D3 -1.04715 -0.00002 0.00001 -0.00019 -0.00019 -1.04734 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.04730 0.00002 -0.00002 0.00026 0.00025 -1.04705 D6 1.04729 -0.00002 0.00001 -0.00028 -0.00027 1.04702 D7 -1.04716 -0.00001 0.00001 -0.00009 -0.00009 -1.04725 D8 1.04714 0.00002 -0.00001 0.00018 0.00017 1.04730 D9 -3.14146 -0.00003 0.00002 -0.00036 -0.00035 3.14138 D10 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D11 -1.04726 0.00001 -0.00001 0.00014 0.00013 -1.04712 D12 -3.14155 -0.00001 0.00001 -0.00017 -0.00016 3.14148 D13 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D14 1.04714 0.00001 -0.00001 0.00015 0.00014 1.04728 D15 -1.04715 -0.00001 0.00001 -0.00016 -0.00016 -1.04731 D16 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D17 3.14153 0.00001 -0.00001 0.00015 0.00014 -3.14151 D18 1.04724 -0.00001 0.00001 -0.00016 -0.00015 1.04709 D19 1.04542 0.00000 0.00002 0.00002 0.00004 1.04547 D20 3.13983 -0.00001 0.00003 0.00003 0.00006 3.13989 D21 -1.04919 0.00004 -0.00001 0.00066 0.00066 -1.04853 D22 3.13981 -0.00001 0.00002 -0.00010 -0.00008 3.13973 D23 -1.04897 -0.00002 0.00003 -0.00009 -0.00006 -1.04903 D24 1.04520 0.00003 -0.00001 0.00054 0.00054 1.04573 D25 -1.04910 0.00001 0.00001 0.00014 0.00014 -1.04896 D26 1.04531 0.00000 0.00001 0.00015 0.00016 1.04547 D27 3.13947 0.00005 -0.00003 0.00079 0.00076 3.14023 D28 -1.04747 0.00001 -0.00002 0.00006 0.00005 -1.04742 D29 3.14131 0.00001 -0.00002 0.00005 0.00003 3.14134 D30 1.04714 -0.00004 0.00001 -0.00058 -0.00057 1.04657 D31 1.04705 0.00000 0.00000 -0.00006 -0.00005 1.04699 D32 -1.04736 0.00000 0.00000 -0.00007 -0.00007 -1.04743 D33 -3.14152 -0.00005 0.00003 -0.00070 -0.00067 3.14099 D34 3.14133 0.00002 -0.00002 0.00018 0.00016 3.14149 D35 1.04692 0.00002 -0.00002 0.00017 0.00015 1.04707 D36 -1.04725 -0.00003 0.00001 -0.00046 -0.00045 -1.04770 Item Value Threshold Converged? Maximum Force 0.018848 0.000450 NO RMS Force 0.004369 0.000300 NO Maximum Displacement 0.073689 0.001800 NO RMS Displacement 0.024846 0.001200 NO Predicted change in Energy=-1.880251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401836 -0.526220 0.000009 2 1 0 1.048450 -1.063835 -0.887541 3 1 0 2.497704 -0.550884 -0.000002 4 1 0 1.048473 -1.063819 0.887579 5 6 0 -1.008959 1.178421 -0.000009 6 1 0 -1.397467 0.665900 0.887631 7 1 0 -1.397736 2.203277 0.000001 8 1 0 -1.397463 0.665925 -0.887667 9 6 0 1.402004 2.030639 1.476182 10 1 0 2.497895 2.041510 1.498419 11 1 0 1.050155 3.068585 1.497158 12 1 0 1.047041 1.531455 2.385227 13 6 0 1.402017 2.030631 -1.476182 14 1 0 2.497910 2.043246 -1.497411 15 1 0 1.048703 1.530279 -2.385228 16 1 0 1.048521 3.067996 -1.498167 17 15 0 0.799009 1.178515 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096201 0.000000 3 H 1.096146 1.775157 0.000000 4 H 1.096202 1.775120 1.775154 0.000000 5 C 2.952581 3.169914 3.909882 3.169934 0.000000 6 H 3.169404 3.482202 4.176220 2.995756 1.096139 7 H 3.909957 4.176791 4.770729 4.176799 1.096120 8 H 3.169424 2.995757 4.176230 3.482257 1.096140 9 C 2.952391 3.909981 3.169216 3.169717 2.952653 10 H 3.168568 4.175748 2.994290 3.480951 3.910018 11 H 3.909956 4.771130 4.175816 4.177122 3.170833 12 H 3.170043 4.176906 3.482797 2.996398 3.168773 13 C 2.952394 3.169736 3.169205 3.909985 2.952652 14 H 3.169511 3.482359 2.995287 4.176469 3.910021 15 H 3.169108 2.995412 3.481400 4.176196 3.169707 16 H 3.909956 4.176708 4.176232 4.771130 3.169889 17 P 1.808182 2.424476 2.424125 2.424478 1.807968 6 7 8 9 10 6 H 0.000000 7 H 1.775222 0.000000 8 H 1.775298 1.775220 0.000000 9 C 3.169534 3.169773 3.909890 0.000000 10 H 4.176028 4.177005 4.770687 1.096170 0.000000 11 H 3.483571 2.997067 4.177439 1.096162 1.775059 12 H 2.994595 3.481032 4.175712 1.096151 1.775264 13 C 3.909886 3.169786 3.169520 2.952365 3.170067 14 H 4.770688 4.176591 4.176449 3.169136 2.995831 15 H 4.176422 3.482428 2.995583 3.909689 4.176629 16 H 4.176715 2.996067 3.482167 3.169828 3.483373 17 P 2.423875 2.424010 2.423878 1.807992 2.424095 11 12 13 14 15 11 H 0.000000 12 H 1.775231 0.000000 13 C 3.168897 3.909689 0.000000 14 H 3.480626 4.176341 1.096171 0.000000 15 H 4.176039 4.770455 1.096151 1.775262 0.000000 16 H 2.995325 4.176327 1.096161 1.775061 1.775232 17 P 2.424236 2.423922 1.807992 2.424100 2.423921 16 17 16 H 0.000000 17 P 2.424231 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3253988 3.3250900 3.3250200 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1441359675 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.29D-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= -0.000217 0.000165 0.000000 Rot= 1.000000 0.000000 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826589271 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002785226 -0.007893485 0.000001937 2 1 -0.000264738 0.002137887 0.000769927 3 1 -0.001545249 0.001708251 -0.000000514 4 1 -0.000264038 0.002138163 -0.000769793 5 6 -0.008289575 -0.000023857 -0.000002042 6 1 0.002099716 0.000442065 -0.000768284 7 1 0.002067491 -0.000903375 0.000000488 8 1 0.002099709 0.000442766 0.000768193 9 6 0.002780934 0.003917083 0.006802428 10 1 -0.001546037 -0.000831919 -0.001480555 11 1 -0.000288653 -0.001742454 -0.001444804 12 1 -0.000259776 -0.000404910 -0.002234968 13 6 0.002784624 0.003915008 -0.006802443 14 1 -0.001546443 -0.000837319 0.001477378 15 1 -0.000265246 -0.000401097 0.002235087 16 1 -0.000283843 -0.001740513 0.001447778 17 15 -0.000064101 0.000077705 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289575 RMS 0.002582621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002037063 RMS 0.001174819 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= -3.66D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9121D-01 Trust test= 1.95D+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 0.08309 Eigenvalues --- 0.08312 0.08314 0.08392 0.08393 0.08393 Eigenvalues --- 0.08393 0.08394 0.08394 0.08394 0.08395 Eigenvalues --- 0.14011 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 0.27820 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 0.38327 0.64821 0.64821 0.64821 RFO step: Lambda=-4.73607808D-04 EMin= 4.60350623D-02 Quartic linear search produced a step of 0.23353. Iteration 1 RMS(Cart)= 0.00541344 RMS(Int)= 0.00008621 Iteration 2 RMS(Cart)= 0.00007387 RMS(Int)= 0.00005383 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R2 2.07141 -0.00159 0.00109 -0.00515 -0.00406 2.06735 R3 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R4 3.41697 0.00204 0.01705 -0.00083 0.01622 3.43319 R5 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06738 R6 2.07137 -0.00157 0.00109 -0.00509 -0.00400 2.06737 R7 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06739 R8 3.41656 0.00202 0.01706 -0.00088 0.01618 3.43275 R9 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R10 2.07145 -0.00159 0.00107 -0.00513 -0.00406 2.06739 R11 2.07142 -0.00158 0.00110 -0.00515 -0.00404 2.06738 R12 3.41661 0.00201 0.01703 -0.00087 0.01616 3.43277 R13 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06744 R14 2.07142 -0.00158 0.00110 -0.00515 -0.00404 2.06738 R15 2.07144 -0.00159 0.00108 -0.00513 -0.00406 2.06739 R16 3.41661 0.00201 0.01703 -0.00087 0.01616 3.43277 A1 1.88730 0.00171 0.00356 0.00942 0.01288 1.90018 A2 1.88718 0.00171 0.00359 0.00947 0.01296 1.90013 A3 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A4 1.88730 0.00171 0.00355 0.00942 0.01288 1.90018 A5 1.93319 -0.00166 -0.00338 -0.00919 -0.01267 1.92052 A6 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A7 1.88752 0.00169 0.00348 0.00932 0.01270 1.90022 A8 1.88761 0.00171 0.00355 0.00940 0.01285 1.90046 A9 1.93313 -0.00163 -0.00335 -0.00901 -0.01245 1.92067 A10 1.88751 0.00169 0.00348 0.00932 0.01270 1.90021 A11 1.93332 -0.00159 -0.00322 -0.00878 -0.01209 1.92123 A12 1.93313 -0.00163 -0.00334 -0.00901 -0.01245 1.92068 A13 1.88717 0.00171 0.00353 0.00941 0.01284 1.90001 A14 1.88750 0.00171 0.00359 0.00937 0.01285 1.90036 A15 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92065 A16 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A17 1.93355 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A18 1.93315 -0.00163 -0.00337 -0.00891 -0.01239 1.92076 A19 1.88750 0.00171 0.00359 0.00937 0.01285 1.90035 A20 1.88717 0.00171 0.00353 0.00941 0.01285 1.90002 A21 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92066 A22 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A23 1.93315 -0.00163 -0.00337 -0.00891 -0.01239 1.92076 A24 1.93354 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A25 1.91064 -0.00001 -0.00001 -0.00004 -0.00004 1.91060 A26 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91017 A27 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91017 A28 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A29 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A30 1.91056 -0.00001 -0.00003 -0.00002 -0.00005 1.91051 D1 1.04722 0.00001 0.00002 0.00007 0.00008 1.04730 D2 -3.14141 0.00002 0.00008 0.00020 0.00028 -3.14114 D3 -1.04734 -0.00001 -0.00004 -0.00007 -0.00011 -1.04745 D4 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -1.04705 0.00001 0.00006 0.00013 0.00018 -1.04687 D6 1.04702 -0.00001 -0.00006 -0.00014 -0.00020 1.04682 D7 -1.04725 -0.00001 -0.00002 -0.00008 -0.00010 -1.04735 D8 1.04730 0.00001 0.00004 0.00005 0.00009 1.04740 D9 3.14138 -0.00002 -0.00008 -0.00022 -0.00029 3.14108 D10 1.04718 0.00000 0.00000 -0.00002 -0.00002 1.04715 D11 -1.04712 0.00001 0.00003 0.00011 0.00014 -1.04698 D12 3.14148 -0.00001 -0.00004 -0.00015 -0.00018 3.14129 D13 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D14 1.04728 0.00001 0.00003 0.00012 0.00015 1.04743 D15 -1.04731 -0.00001 -0.00004 -0.00013 -0.00017 -1.04748 D16 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04721 D17 -3.14151 0.00001 0.00003 0.00013 0.00017 -3.14134 D18 1.04709 -0.00001 -0.00004 -0.00012 -0.00016 1.04693 D19 1.04547 0.00000 0.00001 0.00007 0.00009 1.04555 D20 3.13989 -0.00001 0.00001 0.00005 0.00006 3.13995 D21 -1.04853 0.00003 0.00015 0.00045 0.00061 -1.04793 D22 3.13973 -0.00001 -0.00002 0.00005 0.00003 3.13976 D23 -1.04903 -0.00001 -0.00001 0.00002 0.00000 -1.04903 D24 1.04573 0.00003 0.00013 0.00042 0.00055 1.04628 D25 -1.04896 0.00001 0.00003 0.00020 0.00023 -1.04872 D26 1.04547 0.00000 0.00004 0.00017 0.00021 1.04568 D27 3.14023 0.00004 0.00018 0.00058 0.00076 3.14099 D28 -1.04742 0.00001 0.00001 0.00000 0.00001 -1.04742 D29 3.14134 0.00001 0.00001 0.00003 0.00003 3.14137 D30 1.04657 -0.00003 -0.00013 -0.00038 -0.00051 1.04606 D31 1.04699 0.00000 -0.00001 -0.00013 -0.00014 1.04685 D32 -1.04743 0.00000 -0.00002 -0.00010 -0.00011 -1.04754 D33 3.14099 -0.00004 -0.00016 -0.00051 -0.00066 3.14033 D34 3.14149 0.00001 0.00004 0.00003 0.00006 3.14155 D35 1.04707 0.00001 0.00003 0.00005 0.00009 1.04715 D36 -1.04770 -0.00002 -0.00011 -0.00035 -0.00046 -1.04816 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.016751 0.001800 NO RMS Displacement 0.005437 0.001200 NO Predicted change in Energy=-3.328068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404564 -0.534041 0.000015 2 1 0 1.045532 -1.059444 -0.889943 3 1 0 2.498507 -0.544689 -0.000002 4 1 0 1.045565 -1.059420 0.890000 5 6 0 -1.017824 1.178373 -0.000016 6 1 0 -1.392739 0.664401 0.890004 7 1 0 -1.393597 2.205815 0.000001 8 1 0 -1.392729 0.664438 -0.890061 9 6 0 1.404966 2.034633 1.483138 10 1 0 2.498953 2.038563 1.492973 11 1 0 1.047451 3.068538 1.492761 12 1 0 1.044635 1.527030 2.382783 13 6 0 1.404987 2.034619 -1.483138 14 1 0 2.498977 2.040216 -1.492004 15 1 0 1.046236 1.525896 -2.382780 16 1 0 1.045898 3.067968 -1.493732 17 15 0 0.798707 1.178725 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094064 0.000000 3 H 1.093995 1.779916 0.000000 4 H 1.094065 1.779943 1.779914 0.000000 5 C 2.966534 3.171314 3.915805 3.171344 0.000000 6 H 3.170686 3.476351 4.170828 2.986115 1.094013 7 H 3.916187 4.171722 4.765895 4.171734 1.094003 8 H 3.170715 2.986115 4.170841 3.476432 1.094013 9 C 2.966099 3.915868 3.169928 3.170827 2.966957 10 H 3.169370 4.169936 2.983650 3.474681 3.916205 11 H 3.915916 4.766289 4.170050 4.171733 3.172769 12 H 3.170985 4.171400 3.476123 2.986322 3.170651 13 C 2.966102 3.170854 3.169907 3.915871 2.966955 14 H 3.170277 3.476042 2.984594 4.170622 3.916208 15 H 3.170087 2.985389 3.474773 4.170726 3.171542 16 H 3.915915 4.171342 4.170443 4.766289 3.171862 17 P 1.816763 2.421222 2.420636 2.421225 1.816531 6 7 8 9 10 6 H 0.000000 7 H 1.779905 0.000000 8 H 1.780066 1.779903 0.000000 9 C 3.171197 3.171901 3.916198 0.000000 10 H 4.170990 4.172396 4.765738 1.094039 0.000000 11 H 3.478176 2.988535 4.172771 1.094015 1.779805 12 H 2.985516 3.476115 4.170889 1.094011 1.780020 13 C 3.916194 3.171921 3.171175 2.966276 3.170806 14 H 4.765740 4.172006 4.171387 3.169915 2.984977 15 H 4.171557 3.477459 2.986447 3.915716 4.170693 16 H 4.172083 2.987588 3.476820 3.171509 3.477276 17 P 2.420552 2.420973 2.420556 1.816543 2.420563 11 12 13 14 15 11 H 0.000000 12 H 1.779998 0.000000 13 C 3.170614 3.915718 0.000000 14 H 3.474650 4.170425 1.094040 0.000000 15 H 4.171279 4.765564 1.094011 1.780018 0.000000 16 H 2.986493 4.171554 1.094014 1.779808 1.779999 17 P 2.421075 2.420631 1.816543 2.420570 2.420628 16 17 16 H 0.000000 17 P 2.421070 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3071049 3.3061475 3.3058690 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5659998972 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000219 0.000147 0.000000 Rot= 1.000000 0.000000 0.000001 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826991217 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322260 -0.000938837 0.000001571 2 1 0.000027577 0.000452746 0.000277798 3 1 -0.000435845 0.000306386 -0.000000472 4 1 0.000028120 0.000452959 -0.000277490 5 6 -0.000931533 -0.000012131 -0.000001643 6 1 0.000426376 0.000148707 -0.000275986 7 1 0.000402523 -0.000331238 0.000000421 8 1 0.000426373 0.000149244 0.000275748 9 6 0.000324480 0.000448080 0.000783101 10 1 -0.000448254 -0.000130619 -0.000262992 11 1 -0.000004503 -0.000470154 -0.000240822 12 1 0.000027842 0.000007065 -0.000532159 13 6 0.000327366 0.000446336 -0.000783106 14 1 -0.000448479 -0.000134731 0.000260603 15 1 0.000023736 0.000009987 0.000532193 16 1 -0.000000770 -0.000468808 0.000243083 17 15 -0.000067269 0.000065007 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938837 RMS 0.000372662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450070 RMS 0.000242556 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.02D-04 DEPred=-3.33D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1377D-01 Trust test= 1.21D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08304 Eigenvalues --- 0.08312 0.08316 0.08486 0.08487 0.08487 Eigenvalues --- 0.08488 0.08490 0.08490 0.08490 0.08490 Eigenvalues --- 0.11731 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16258 0.16259 0.28774 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 0.37490 0.64821 0.64821 0.64821 RFO step: Lambda=-8.70451296D-06 EMin= 4.60282082D-02 Quartic linear search produced a step of 0.14572. Iteration 1 RMS(Cart)= 0.00169633 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R2 2.06735 -0.00045 -0.00059 -0.00071 -0.00130 2.06605 R3 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R4 3.43319 -0.00028 0.00236 -0.00212 0.00025 3.43343 R5 2.06738 -0.00044 -0.00059 -0.00070 -0.00129 2.06609 R6 2.06737 -0.00044 -0.00058 -0.00069 -0.00128 2.06609 R7 2.06739 -0.00044 -0.00059 -0.00070 -0.00129 2.06610 R8 3.43275 -0.00032 0.00236 -0.00219 0.00017 3.43291 R9 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R10 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06608 R11 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R12 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 R13 2.06744 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R14 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R15 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06608 R16 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 A1 1.90018 0.00030 0.00188 0.00031 0.00217 1.90236 A2 1.90013 0.00030 0.00189 0.00034 0.00221 1.90235 A3 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A4 1.90018 0.00030 0.00188 0.00031 0.00218 1.90235 A5 1.92052 -0.00030 -0.00185 -0.00039 -0.00225 1.91827 A6 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A7 1.90022 0.00029 0.00185 0.00031 0.00215 1.90237 A8 1.90046 0.00030 0.00187 0.00033 0.00219 1.90265 A9 1.92067 -0.00030 -0.00181 -0.00036 -0.00219 1.91848 A10 1.90021 0.00029 0.00185 0.00031 0.00215 1.90236 A11 1.92123 -0.00027 -0.00176 -0.00020 -0.00198 1.91925 A12 1.92068 -0.00030 -0.00181 -0.00036 -0.00219 1.91849 A13 1.90001 0.00030 0.00187 0.00032 0.00218 1.90220 A14 1.90036 0.00030 0.00187 0.00030 0.00215 1.90251 A15 1.92065 -0.00030 -0.00185 -0.00039 -0.00226 1.91839 A16 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A17 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A18 1.92076 -0.00029 -0.00181 -0.00031 -0.00212 1.91864 A19 1.90035 0.00030 0.00187 0.00030 0.00216 1.90251 A20 1.90002 0.00030 0.00187 0.00032 0.00218 1.90220 A21 1.92066 -0.00030 -0.00185 -0.00039 -0.00226 1.91840 A22 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A23 1.92076 -0.00029 -0.00181 -0.00031 -0.00213 1.91863 A24 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A25 1.91060 -0.00001 -0.00001 -0.00004 -0.00005 1.91055 A26 1.91017 -0.00001 -0.00004 -0.00010 -0.00014 1.91003 A27 1.91017 -0.00001 -0.00004 -0.00010 -0.00014 1.91004 A28 1.91117 0.00001 0.00005 0.00013 0.00018 1.91135 A29 1.91117 0.00001 0.00005 0.00013 0.00017 1.91134 A30 1.91051 0.00000 -0.00001 -0.00002 -0.00002 1.91049 D1 1.04730 0.00000 0.00001 0.00003 0.00004 1.04734 D2 -3.14114 0.00001 0.00004 0.00010 0.00014 -3.14099 D3 -1.04745 0.00000 -0.00002 -0.00004 -0.00006 -1.04751 D4 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D5 -1.04687 0.00001 0.00003 0.00007 0.00009 -1.04677 D6 1.04682 -0.00001 -0.00003 -0.00008 -0.00011 1.04671 D7 -1.04735 0.00000 -0.00001 -0.00004 -0.00005 -1.04741 D8 1.04740 0.00000 0.00001 0.00003 0.00005 1.04744 D9 3.14108 -0.00001 -0.00004 -0.00011 -0.00015 3.14093 D10 1.04715 0.00000 0.00000 -0.00003 -0.00003 1.04712 D11 -1.04698 0.00000 0.00002 0.00004 0.00006 -1.04692 D12 3.14129 -0.00001 -0.00003 -0.00010 -0.00012 3.14117 D13 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 D14 1.04743 0.00001 0.00002 0.00006 0.00009 1.04752 D15 -1.04748 -0.00001 -0.00002 -0.00007 -0.00010 -1.04758 D16 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D17 -3.14134 0.00001 0.00002 0.00009 0.00011 -3.14123 D18 1.04693 0.00000 -0.00002 -0.00005 -0.00007 1.04686 D19 1.04555 0.00000 0.00001 0.00011 0.00012 1.04567 D20 3.13995 0.00000 0.00001 0.00007 0.00008 3.14003 D21 -1.04793 0.00002 0.00009 0.00030 0.00039 -1.04754 D22 3.13976 0.00000 0.00000 0.00011 0.00011 3.13987 D23 -1.04903 0.00000 0.00000 0.00008 0.00008 -1.04895 D24 1.04628 0.00002 0.00008 0.00030 0.00038 1.04667 D25 -1.04872 0.00001 0.00003 0.00018 0.00022 -1.04851 D26 1.04568 0.00000 0.00003 0.00015 0.00018 1.04586 D27 3.14099 0.00003 0.00011 0.00038 0.00049 3.14147 D28 -1.04742 0.00000 0.00000 -0.00005 -0.00005 -1.04747 D29 3.14137 0.00000 0.00000 -0.00002 -0.00001 3.14136 D30 1.04606 -0.00002 -0.00007 -0.00024 -0.00032 1.04574 D31 1.04685 -0.00001 -0.00002 -0.00013 -0.00015 1.04671 D32 -1.04754 0.00000 -0.00002 -0.00009 -0.00011 -1.04765 D33 3.14033 -0.00002 -0.00010 -0.00032 -0.00042 3.13992 D34 3.14155 0.00000 0.00001 -0.00005 -0.00005 3.14151 D35 1.04715 0.00001 0.00001 -0.00002 -0.00001 1.04715 D36 -1.04816 -0.00002 -0.00007 -0.00025 -0.00032 -1.04847 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.004780 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-1.094981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404495 -0.534014 0.000019 2 1 0 1.044657 -1.057192 -0.890079 3 1 0 2.497773 -0.542160 -0.000002 4 1 0 1.044696 -1.057161 0.890151 5 6 0 -1.018079 1.178360 -0.000020 6 1 0 -1.390470 0.664244 0.890137 7 1 0 -1.391670 2.205878 0.000000 8 1 0 -1.390456 0.664287 -0.890209 9 6 0 1.405060 2.034673 1.483209 10 1 0 2.498384 2.037428 1.490692 11 1 0 1.046663 3.067556 1.491090 12 1 0 1.044134 1.525647 2.380969 13 6 0 1.405088 2.034654 -1.483208 14 1 0 2.498414 2.039015 -1.489753 15 1 0 1.045687 1.524547 -2.380965 16 1 0 1.045174 3.067002 -1.492030 17 15 0 0.798540 1.178856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093308 1.780180 0.000000 4 H 1.093377 1.780229 1.780177 0.000000 5 C 2.966663 3.169349 3.914256 3.169385 0.000000 6 H 3.168591 3.473090 4.167276 2.982159 1.093330 7 H 3.914786 4.168399 4.762297 4.168414 1.093327 8 H 3.168626 2.982158 4.167290 3.473188 1.093330 9 C 2.966143 3.914334 3.167649 3.168757 2.967296 10 H 3.167178 4.166301 2.979336 3.471360 3.914810 11 H 3.914415 4.762721 4.166428 4.168264 3.171062 12 H 3.168752 4.167830 3.472451 2.982187 3.168981 13 C 2.966146 3.168789 3.167622 3.914338 2.967293 14 H 3.168053 3.472682 2.980239 4.166960 3.914813 15 H 3.167886 2.981295 3.471140 4.167183 3.169838 16 H 3.914415 4.167891 4.166802 4.762721 3.170185 17 P 1.816895 2.419240 2.418530 2.419242 1.816619 6 7 8 9 10 6 H 0.000000 7 H 1.780164 0.000000 8 H 1.780346 1.780161 0.000000 9 C 3.169353 3.170318 3.914841 0.000000 10 H 4.167672 4.169300 4.762068 1.093353 0.000000 11 H 3.475151 2.985181 4.169633 1.093324 1.780073 12 H 2.981928 3.473452 4.167706 1.093320 1.780269 13 C 3.914836 3.170343 3.169326 2.966416 3.168498 14 H 4.762069 4.168928 4.168050 3.167640 2.980446 15 H 4.168344 3.474753 2.982816 3.914232 4.166906 16 H 4.168972 2.984274 3.473834 3.169743 3.473971 17 P 2.418457 2.419048 2.418462 1.816645 2.418425 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.168880 3.914235 0.000000 14 H 3.471441 4.166649 1.093354 0.000000 15 H 4.168176 4.761934 1.093320 1.780268 0.000000 16 H 2.983121 4.168441 1.093324 1.780075 1.780273 17 P 2.419112 2.418593 1.816645 2.418432 2.418590 16 17 16 H 0.000000 17 P 2.419107 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088056 3.3075696 3.3071147 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6381972858 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000133 0.000099 0.000000 Rot= 1.000000 0.000000 0.000001 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827002879 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013090 0.000020091 0.000001448 2 1 0.000017202 0.000031476 0.000020331 3 1 -0.000021657 0.000029782 -0.000000409 4 1 0.000017749 0.000031690 -0.000020024 5 6 0.000066917 -0.000002629 -0.000001480 6 1 0.000032051 -0.000002015 -0.000020213 7 1 0.000017134 -0.000037162 0.000000371 8 1 0.000032072 -0.000001494 0.000019965 9 6 -0.000013264 -0.000025249 -0.000040428 10 1 -0.000035639 0.000007840 -0.000024680 11 1 -0.000015292 -0.000035228 -0.000006956 12 1 0.000015113 -0.000005506 -0.000036361 13 6 -0.000010772 -0.000026879 0.000040419 14 1 -0.000035752 0.000004357 0.000022641 15 1 0.000011691 -0.000003083 0.000036367 16 1 -0.000012062 -0.000034075 0.000008919 17 15 -0.000052401 0.000048086 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066917 RMS 0.000025847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148172 RMS 0.000033329 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= -1.17D-05 DEPred=-1.09D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4639D-02 Trust test= 1.07D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04589 0.04604 0.04604 0.04604 0.08274 Eigenvalues --- 0.08312 0.08314 0.08499 0.08503 0.08503 Eigenvalues --- 0.08504 0.08506 0.08506 0.08507 0.08507 Eigenvalues --- 0.12112 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16258 0.16260 0.26252 Eigenvalues --- 0.36422 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.64819 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.80497611D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06793 -0.06793 Iteration 1 RMS(Cart)= 0.00031268 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R2 2.06605 -0.00003 -0.00009 -0.00001 -0.00010 2.06596 R3 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R4 3.43343 -0.00011 0.00002 -0.00047 -0.00045 3.43298 R5 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06600 R6 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06599 R7 2.06610 -0.00003 -0.00009 -0.00001 -0.00010 2.06600 R8 3.43291 -0.00015 0.00001 -0.00053 -0.00052 3.43239 R9 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 R10 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R11 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R12 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 R13 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 R14 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R15 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R16 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 A1 1.90236 0.00002 0.00015 -0.00007 0.00008 1.90243 A2 1.90235 0.00002 0.00015 -0.00005 0.00010 1.90245 A3 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A4 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A5 1.91827 -0.00002 -0.00015 0.00003 -0.00013 1.91815 A6 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A7 1.90237 0.00002 0.00015 -0.00006 0.00008 1.90245 A8 1.90265 0.00002 0.00015 -0.00006 0.00008 1.90273 A9 1.91848 -0.00002 -0.00015 0.00003 -0.00012 1.91837 A10 1.90236 0.00002 0.00015 -0.00006 0.00008 1.90244 A11 1.91925 -0.00001 -0.00013 0.00012 -0.00002 1.91923 A12 1.91849 -0.00002 -0.00015 0.00003 -0.00012 1.91837 A13 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90228 A14 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A15 1.91839 -0.00003 -0.00015 0.00001 -0.00015 1.91824 A16 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A17 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91928 A18 1.91864 -0.00002 -0.00014 0.00007 -0.00008 1.91856 A19 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A20 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90229 A21 1.91840 -0.00003 -0.00015 0.00001 -0.00015 1.91825 A22 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A23 1.91863 -0.00002 -0.00014 0.00007 -0.00008 1.91855 A24 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91927 A25 1.91055 0.00000 0.00000 -0.00003 -0.00003 1.91052 A26 1.91003 -0.00001 -0.00001 -0.00007 -0.00008 1.90995 A27 1.91004 -0.00001 -0.00001 -0.00007 -0.00008 1.90996 A28 1.91135 0.00001 0.00001 0.00009 0.00010 1.91145 A29 1.91134 0.00001 0.00001 0.00009 0.00010 1.91144 A30 1.91049 0.00000 0.00000 -0.00001 -0.00001 1.91048 D1 1.04734 0.00000 0.00000 0.00002 0.00002 1.04736 D2 -3.14099 0.00001 0.00001 0.00006 0.00007 -3.14092 D3 -1.04751 0.00000 0.00000 -0.00003 -0.00004 -1.04755 D4 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D5 -1.04677 0.00000 0.00001 0.00004 0.00005 -1.04672 D6 1.04671 -0.00001 -0.00001 -0.00005 -0.00006 1.04665 D7 -1.04741 0.00000 0.00000 -0.00002 -0.00003 -1.04744 D8 1.04744 0.00000 0.00000 0.00002 0.00003 1.04747 D9 3.14093 -0.00001 -0.00001 -0.00007 -0.00008 3.14084 D10 1.04712 0.00000 0.00000 -0.00002 -0.00003 1.04710 D11 -1.04692 0.00000 0.00000 0.00003 0.00003 -1.04689 D12 3.14117 -0.00001 -0.00001 -0.00007 -0.00008 3.14109 D13 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D14 1.04752 0.00000 0.00001 0.00004 0.00005 1.04757 D15 -1.04758 0.00000 -0.00001 -0.00005 -0.00006 -1.04763 D16 -1.04719 0.00000 0.00000 0.00001 0.00002 -1.04717 D17 -3.14123 0.00001 0.00001 0.00006 0.00007 -3.14116 D18 1.04686 0.00000 0.00000 -0.00003 -0.00004 1.04682 D19 1.04567 0.00000 0.00001 0.00013 0.00014 1.04581 D20 3.14003 0.00000 0.00001 0.00011 0.00012 3.14015 D21 -1.04754 0.00002 0.00003 0.00027 0.00029 -1.04725 D22 3.13987 0.00000 0.00001 0.00013 0.00014 3.14001 D23 -1.04895 0.00000 0.00001 0.00011 0.00011 -1.04884 D24 1.04667 0.00002 0.00003 0.00026 0.00029 1.04696 D25 -1.04851 0.00001 0.00001 0.00018 0.00019 -1.04831 D26 1.04586 0.00001 0.00001 0.00016 0.00017 1.04603 D27 3.14147 0.00002 0.00003 0.00031 0.00035 -3.14137 D28 -1.04747 0.00000 0.00000 -0.00008 -0.00008 -1.04755 D29 3.14136 0.00000 0.00000 -0.00005 -0.00006 3.14130 D30 1.04574 -0.00001 -0.00002 -0.00021 -0.00023 1.04551 D31 1.04671 -0.00001 -0.00001 -0.00012 -0.00013 1.04657 D32 -1.04765 0.00000 -0.00001 -0.00010 -0.00011 -1.04776 D33 3.13992 -0.00002 -0.00003 -0.00026 -0.00029 3.13963 D34 3.14151 0.00000 0.00000 -0.00007 -0.00008 3.14143 D35 1.04715 0.00000 0.00000 -0.00005 -0.00005 1.04709 D36 -1.04847 -0.00001 -0.00002 -0.00021 -0.00023 -1.04870 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.854508D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8169 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8166 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0934 -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) 1.8166 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0934 -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) 1.8166 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.9969 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9964 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.958 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9967 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9089 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9582 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.9975 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0137 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9209 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.9973 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9649 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9212 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9878 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0058 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9156 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0084 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9681 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9298 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0057 -DE/DX = 0.0 ! ! A20 A(14,13,16) 108.988 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.916 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0084 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9296 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9677 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4664 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4369 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.437 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.5121 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.512 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4629 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0082 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9657 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0179 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9981 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9758 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9721 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0121 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.014 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9619 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9957 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9843 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9759 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9983 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0182 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0216 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9993 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9793 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9808 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9124 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9105 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0196 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9015 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.1004 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9695 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.075 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9232 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.007 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0154 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9865 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 59.9165 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.972 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0261 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 179.9039 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9951 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.997 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404495 -0.534014 0.000019 2 1 0 1.044657 -1.057192 -0.890079 3 1 0 2.497773 -0.542160 -0.000002 4 1 0 1.044696 -1.057161 0.890151 5 6 0 -1.018079 1.178360 -0.000020 6 1 0 -1.390470 0.664244 0.890137 7 1 0 -1.391670 2.205878 0.000000 8 1 0 -1.390456 0.664287 -0.890209 9 6 0 1.405060 2.034673 1.483209 10 1 0 2.498384 2.037428 1.490692 11 1 0 1.046663 3.067556 1.491090 12 1 0 1.044134 1.525647 2.380969 13 6 0 1.405088 2.034654 -1.483208 14 1 0 2.498414 2.039015 -1.489753 15 1 0 1.045687 1.524547 -2.380965 16 1 0 1.045174 3.067002 -1.492030 17 15 0 0.798540 1.178856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093308 1.780180 0.000000 4 H 1.093377 1.780229 1.780177 0.000000 5 C 2.966663 3.169349 3.914256 3.169385 0.000000 6 H 3.168591 3.473090 4.167276 2.982159 1.093330 7 H 3.914786 4.168399 4.762297 4.168414 1.093327 8 H 3.168626 2.982158 4.167290 3.473188 1.093330 9 C 2.966143 3.914334 3.167649 3.168757 2.967296 10 H 3.167178 4.166301 2.979336 3.471360 3.914810 11 H 3.914415 4.762721 4.166428 4.168264 3.171062 12 H 3.168752 4.167830 3.472451 2.982187 3.168981 13 C 2.966146 3.168789 3.167622 3.914338 2.967293 14 H 3.168053 3.472682 2.980239 4.166960 3.914813 15 H 3.167886 2.981295 3.471140 4.167183 3.169838 16 H 3.914415 4.167891 4.166802 4.762721 3.170185 17 P 1.816895 2.419240 2.418530 2.419242 1.816619 6 7 8 9 10 6 H 0.000000 7 H 1.780164 0.000000 8 H 1.780346 1.780161 0.000000 9 C 3.169353 3.170318 3.914841 0.000000 10 H 4.167672 4.169300 4.762068 1.093353 0.000000 11 H 3.475151 2.985181 4.169633 1.093324 1.780073 12 H 2.981928 3.473452 4.167706 1.093320 1.780269 13 C 3.914836 3.170343 3.169326 2.966416 3.168498 14 H 4.762069 4.168928 4.168050 3.167640 2.980446 15 H 4.168344 3.474753 2.982816 3.914232 4.166906 16 H 4.168972 2.984274 3.473834 3.169743 3.473971 17 P 2.418457 2.419048 2.418462 1.816645 2.418425 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.168880 3.914235 0.000000 14 H 3.471441 4.166649 1.093354 0.000000 15 H 4.168176 4.761934 1.093320 1.780268 0.000000 16 H 2.983121 4.168441 1.093324 1.780075 1.780273 17 P 2.419112 2.418593 1.816645 2.418432 2.418590 16 17 16 H 0.000000 17 P 2.419107 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088056 3.3075696 3.3071147 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34291 -10.37616 -10.37614 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57871 -0.57870 -0.53932 -0.53927 -0.53924 Alpha virt. eigenvalues -- -0.11021 -0.11013 -0.11001 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04131 -0.04129 -0.03824 -0.03819 -0.03815 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19709 0.19718 0.19722 0.24757 Alpha virt. eigenvalues -- 0.24759 0.29671 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46749 0.46751 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57662 0.57680 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74103 0.81593 0.81599 0.81601 1.09527 Alpha virt. eigenvalues -- 1.09555 1.09584 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30710 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50614 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87437 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34960 Alpha virt. eigenvalues -- 4.26245 4.27328 4.27332 4.27336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135911 0.377497 0.377485 0.377498 -0.032229 -0.001795 2 H 0.377497 0.484081 -0.016379 -0.016374 -0.001787 -0.000137 3 H 0.377485 -0.016379 0.484147 -0.016380 0.001666 0.000006 4 H 0.377498 -0.016374 -0.016380 0.484081 -0.001787 0.000783 5 C -0.032229 -0.001787 0.001666 -0.001787 5.135753 0.377504 6 H -0.001795 -0.000137 0.000006 0.000783 0.377504 0.484059 7 H 0.001664 0.000006 -0.000029 0.000005 0.377505 -0.016377 8 H -0.001795 0.000783 0.000006 -0.000137 0.377505 -0.016363 9 C -0.032245 0.001666 -0.001799 -0.001788 -0.032191 -0.001793 10 H -0.001804 0.000006 0.000788 -0.000138 0.001665 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001781 -0.000137 12 H -0.001789 0.000006 -0.000137 0.000784 -0.001793 0.000784 13 C -0.032245 -0.001790 -0.001797 0.001666 -0.032191 0.001664 14 H -0.001798 -0.000137 0.000786 0.000006 0.001665 -0.000029 15 H -0.001793 0.000786 -0.000138 0.000006 -0.001788 0.000005 16 H 0.001666 0.000006 0.000006 -0.000029 -0.001786 0.000006 17 P 0.345317 -0.021415 -0.021410 -0.021417 0.345203 -0.021420 7 8 9 10 11 12 1 C 0.001664 -0.001795 -0.032245 -0.001804 0.001666 -0.001789 2 H 0.000006 0.000783 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001799 0.000788 0.000006 -0.000137 4 H 0.000005 -0.000137 -0.001788 -0.000138 0.000006 0.000784 5 C 0.377505 0.377505 -0.032191 0.001665 -0.001781 -0.001793 6 H -0.016377 -0.016363 -0.001793 0.000006 -0.000137 0.000784 7 H 0.484016 -0.016377 -0.001784 0.000006 0.000779 -0.000137 8 H -0.016377 0.484059 0.001664 -0.000029 0.000005 0.000006 9 C -0.001784 0.001664 5.135820 0.377477 0.377522 0.377507 10 H 0.000006 -0.000029 0.377477 0.484107 -0.016385 -0.016371 11 H 0.000779 0.000005 0.377522 -0.016385 0.484018 -0.016361 12 H -0.000137 0.000006 0.377507 -0.016371 -0.016361 0.484080 13 C -0.001785 -0.001791 -0.032249 -0.001796 -0.001786 0.001667 14 H 0.000006 0.000006 -0.001800 0.000785 -0.000138 0.000006 15 H -0.000137 0.000782 0.001667 0.000006 0.000006 -0.000029 16 H 0.000781 -0.000137 -0.001783 -0.000137 0.000784 0.000006 17 P -0.021407 -0.021422 0.345259 -0.021392 -0.021424 -0.021436 13 14 15 16 17 1 C -0.032245 -0.001798 -0.001793 0.001666 0.345317 2 H -0.001790 -0.000137 0.000786 0.000006 -0.021415 3 H -0.001797 0.000786 -0.000138 0.000006 -0.021410 4 H 0.001666 0.000006 0.000006 -0.000029 -0.021417 5 C -0.032191 0.001665 -0.001788 -0.001786 0.345203 6 H 0.001664 -0.000029 0.000005 0.000006 -0.021420 7 H -0.001785 0.000006 -0.000137 0.000781 -0.021407 8 H -0.001791 0.000006 0.000782 -0.000137 -0.021422 9 C -0.032249 -0.001800 0.001667 -0.001783 0.345259 10 H -0.001796 0.000785 0.000006 -0.000137 -0.021392 11 H -0.001786 -0.000138 0.000006 0.000784 -0.021424 12 H 0.001667 0.000006 -0.000029 0.000006 -0.021436 13 C 5.135820 0.377478 0.377507 0.377521 0.345259 14 H 0.377478 0.484105 -0.016371 -0.016385 -0.021394 15 H 0.377507 -0.016371 0.484080 -0.016362 -0.021436 16 H 0.377521 -0.016385 -0.016362 0.484018 -0.021422 17 P 0.345259 -0.021394 -0.021436 -0.021422 13.149989 Mulliken charges: 1 1 C -0.511212 2 H 0.193213 3 H 0.193173 4 H 0.193215 5 C -0.511132 6 H 0.193233 7 H 0.193266 8 H 0.193235 9 C -0.511150 10 H 0.193208 11 H 0.193251 12 H 0.193211 13 C -0.511150 14 H 0.193210 15 H 0.193211 16 H 0.193249 17 P 0.725968 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068389 5 C 0.068602 9 C 0.068520 13 C 0.068520 17 P 0.725968 Electronic spatial extent (au): = 965.2821 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8369 Y= 5.6616 Z= 0.0000 Tot= 6.8393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1925 YY= -24.5897 ZZ= -31.2627 XY= 4.5251 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1775 YY= 3.4253 ZZ= -3.2478 XY= 4.5251 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.7949 YYY= -104.2850 ZZZ= 0.0000 XYY= -18.4916 XXY= -33.2151 XXZ= 0.0019 XZZ= -23.8293 YZZ= -35.2162 YYZ= -0.0019 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.3993 YYYY= -493.8661 ZZZZ= -235.0570 XXXY= -88.1655 XXXZ= 0.0091 YYYX= -84.8345 YYYZ= -0.0083 ZZZX= -0.0074 ZZZY= 0.0053 XXYY= -139.5753 XXZZ= -100.4472 YYZZ= -117.9146 XXYZ= -0.0002 YYXZ= 0.0025 ZZXY= -21.2079 N-N= 2.626381972858D+02 E-N=-1.693491968991D+03 KE= 4.978515997656D+02 1\1\GINC-CX1-7-35-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\14- Oct-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\[P(CH3)4] + optimisation\\1,1\C,1.4044953691,-0.5340143092,0.000019188\H,1.04465 70391,-1.0571918156,-0.8900785006\H,2.4977727816,-0.5421597347,-0.0000 022581\H,1.044695997,-1.057161372,0.8901509725\C,-1.018079144,1.178359 7682,-0.0000199962\H,-1.3904704386,0.664243818,0.8901371946\H,-1.39166 97086,2.2058780946,-0.0000002548\H,-1.3904564809,0.6642873261,-0.89020 87957\C,1.405060238,2.0346727697,1.4832085426\H,2.4983844291,2.0374280 969,1.4906918075\H,1.0466631727,3.0675559665,1.4910898076\H,1.04413422 72,1.5256470956,2.3809687833\C,1.4050883862,2.0346544678,-1.483207647\ H,2.4984139553,2.0390153888,-1.4897534668\H,1.0456865514,1.5245467761, -2.3809650433\H,1.0451736669,3.0670018018,-1.4920303474\P,0.7985395885 ,1.1788555714,0.0000000536\\Version=ES64L-G09RevD.01\HF=-500.8270029\R MSD=1.859e-09\RMSF=2.585e-05\Dipole=-0.0004049,0.0004043,-0.0000003\Qu adrupole=-0.131976,2.5466149,-2.4146389,3.3643332,0.0000122,-0.0000083 \PG=C01 [X(C4H12P1)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 6 minutes 32.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:58:52 2013.