Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73366/Gau-12943.inp -scrdir=/home/scan-user-1/run/73366/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3925340.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=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; ------------------------ Phosphonium Optimisation ------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14025 1.34687 1.2574 H 0.92975 1.34684 1.25741 H -0.49689 2.35569 1.2574 H -0.49694 0.84248 2.13106 C -0.14028 -0.83102 0. H -0.49695 -1.33541 0.87365 H -0.49695 -1.33542 -0.87365 H 0.92972 -0.83103 0. C -2.19359 0.62093 0. H -2.55025 1.62974 0. H -2.55027 0.11654 -0.87365 H -2.55027 0.11653 0.87365 C -0.14025 1.34687 -1.2574 H 0.92975 1.34703 -1.25731 H -0.49677 0.84236 -2.13106 H -0.49707 2.35562 -1.2575 P -0.65359 0.62092 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9998 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9999 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0001 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9999 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9999 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0001 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9999 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0111 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9889 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 -0.140253 1.346871 1.257405 2 1 0 0.929747 1.346841 1.257414 3 1 0 -0.496891 2.355687 1.257395 4 1 0 -0.496941 0.842484 2.131056 5 6 0 -0.140279 -0.831017 0.000000 6 1 0 -0.496950 -1.335415 0.873653 7 1 0 -0.496954 -1.335416 -0.873650 8 1 0 0.929721 -0.831030 -0.000002 9 6 0 -2.193595 0.620934 0.000000 10 1 0 -2.550249 1.629744 0.000002 11 1 0 -2.550267 0.116537 -0.873652 12 1 0 -2.550268 0.116534 0.873650 13 6 0 -0.140253 1.346871 -1.257405 14 1 0 0.929747 1.347027 -1.257307 15 1 0 -0.496766 0.842360 -2.131056 16 1 0 -0.497066 2.355625 -1.257503 17 15 0 -0.653595 0.620915 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732968 3.444314 2.732986 0.000000 6 H 2.732976 3.062227 3.710996 2.514817 1.070000 7 H 3.444314 3.710986 4.262112 3.710998 1.070000 8 H 2.732979 2.514800 3.710989 3.062258 1.070000 9 C 2.514809 3.444314 2.732986 2.732969 2.514810 10 H 2.732977 3.710996 2.514818 3.062229 3.444314 11 H 3.444314 4.262112 3.710998 3.710987 2.732978 12 H 2.732978 3.710989 3.062257 2.514801 2.732977 13 C 2.514810 2.732987 2.732969 3.444315 2.514809 14 H 2.732888 2.514721 3.062094 3.710931 2.733067 15 H 3.444314 3.710953 3.711032 4.262112 2.732887 16 H 2.733068 3.062393 2.514899 3.711055 3.444314 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732979 2.732976 3.444314 0.000000 10 H 3.710993 3.710992 4.262112 1.070000 0.000000 11 H 3.062246 2.514809 3.710993 1.070000 1.747303 12 H 2.514810 3.062240 3.710993 1.070000 1.747303 13 C 3.444314 2.732978 2.732976 2.514809 2.732978 14 H 3.711058 3.062380 2.514906 3.444314 3.710947 15 H 3.710926 2.514712 3.062105 2.733067 3.062380 16 H 4.262112 3.710947 3.711038 2.732888 2.514713 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 2.732976 3.444314 0.000000 14 H 3.711038 4.262112 1.070000 0.000000 15 H 2.514906 3.711058 1.070000 1.747303 0.000000 16 H 3.062106 3.710927 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) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471185846 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625319012 A.U. after 11 cycles Convg = 0.2381D-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 0.21230 0.21231 0.27821 Alpha virt. eigenvalues -- 0.27821 0.34500 0.42845 0.42845 0.42846 Alpha virt. eigenvalues -- 0.49731 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 -- 2.77095 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 3.36260 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 5.121806 0.380898 0.380894 0.380903 -0.075309 -0.007335 2 H 0.380898 0.474707 -0.010420 -0.010423 -0.007335 -0.000401 3 H 0.380894 -0.010420 0.474705 -0.010422 0.005104 0.000108 4 H 0.380903 -0.010423 -0.010422 0.474720 -0.007334 0.000902 5 C -0.075309 -0.007335 0.005104 -0.007334 5.121930 0.380890 6 H -0.007335 -0.000401 0.000108 0.000902 0.380890 0.474674 7 H 0.005104 0.000108 -0.000137 0.000108 0.380891 -0.010415 8 H -0.007336 0.000902 0.000108 -0.000401 0.380892 -0.010421 9 C -0.075311 0.005104 -0.007335 -0.007332 -0.075284 -0.007335 10 H -0.007336 0.000108 0.000902 -0.000401 0.005103 0.000108 11 H 0.005104 -0.000137 0.000108 0.000108 -0.007336 -0.000401 12 H -0.007332 0.000108 -0.000401 0.000902 -0.007336 0.000901 13 C -0.075324 -0.007335 -0.007334 0.005104 -0.075308 0.005104 14 H -0.007335 0.000902 -0.000401 0.000108 -0.007334 0.000108 15 H 0.005104 0.000108 0.000108 -0.000137 -0.007334 0.000108 16 H -0.007334 -0.000401 0.000902 0.000108 0.005104 -0.000137 17 P 0.422761 -0.024377 -0.024361 -0.024378 0.422811 -0.024371 7 8 9 10 11 12 1 C 0.005104 -0.007336 -0.075311 -0.007336 0.005104 -0.007332 2 H 0.000108 0.000902 0.005104 0.000108 -0.000137 0.000108 3 H -0.000137 0.000108 -0.007335 0.000902 0.000108 -0.000401 4 H 0.000108 -0.000401 -0.007332 -0.000401 0.000108 0.000902 5 C 0.380891 0.380892 -0.075284 0.005103 -0.007336 -0.007336 6 H -0.010415 -0.010421 -0.007335 0.000108 -0.000401 0.000901 7 H 0.474675 -0.010421 -0.007335 0.000108 0.000901 -0.000401 8 H -0.010421 0.474682 0.005104 -0.000137 0.000108 0.000108 9 C -0.007335 0.005104 5.121864 0.380887 0.380914 0.380915 10 H 0.000108 -0.000137 0.380887 0.474716 -0.010424 -0.010424 11 H 0.000901 0.000108 0.380914 -0.010424 0.474717 -0.010418 12 H -0.000401 0.000108 0.380915 -0.010424 -0.010418 0.474718 13 C -0.007337 -0.007335 -0.075311 -0.007337 -0.007331 0.005104 14 H -0.000401 0.000901 0.005104 0.000108 0.000108 -0.000137 15 H 0.000902 -0.000401 -0.007332 -0.000401 0.000902 0.000108 16 H 0.000108 0.000108 -0.007336 0.000902 -0.000401 0.000108 17 P -0.024372 -0.024358 0.422672 -0.024350 -0.024392 -0.024393 13 14 15 16 17 1 C -0.075324 -0.007335 0.005104 -0.007334 0.422761 2 H -0.007335 0.000902 0.000108 -0.000401 -0.024377 3 H -0.007334 -0.000401 0.000108 0.000902 -0.024361 4 H 0.005104 0.000108 -0.000137 0.000108 -0.024378 5 C -0.075308 -0.007334 -0.007334 0.005104 0.422811 6 H 0.005104 0.000108 0.000108 -0.000137 -0.024371 7 H -0.007337 -0.000401 0.000902 0.000108 -0.024372 8 H -0.007335 0.000901 -0.000401 0.000108 -0.024358 9 C -0.075311 0.005104 -0.007332 -0.007336 0.422672 10 H -0.007337 0.000108 -0.000401 0.000902 -0.024350 11 H -0.007331 0.000108 0.000902 -0.000401 -0.024392 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024393 13 C 5.121806 0.380897 0.380903 0.380895 0.422761 14 H 0.380897 0.474706 -0.010423 -0.010420 -0.024376 15 H 0.380903 -0.010423 0.474720 -0.010422 -0.024378 16 H 0.380895 -0.010420 -0.010422 0.474706 -0.024363 17 P 0.422761 -0.024376 -0.024378 -0.024363 13.245337 Mulliken atomic charges: 1 1 C -0.432621 2 H 0.197884 3 H 0.197874 4 H 0.197866 5 C -0.432815 6 H 0.197914 7 H 0.197914 8 H 0.197897 9 C -0.432653 10 H 0.197868 11 H 0.197870 12 H 0.197870 13 C -0.432621 14 H 0.197885 15 H 0.197866 16 H 0.197874 17 P 0.356128 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161004 5 C 0.160910 9 C 0.160955 13 C 0.161004 17 P 0.356128 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 617.2017 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1392 Y= 2.9824 Z= 0.0000 Tot= 4.3301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8084 YY= -30.0080 ZZ= -31.8599 XY= -1.9493 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7504 YY= 0.5508 ZZ= -1.3011 XY= -1.9493 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.4875 YYY= -57.2378 ZZZ= 0.0000 XYY= 18.9346 XXY= -18.5082 XXZ= 0.0002 XZZ= 20.1448 YZZ= -20.7421 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.8036 YYYY= -257.2601 ZZZZ= -186.6579 XXXY= 38.7997 XXXZ= 0.0000 YYYX= 33.0503 YYYZ= -0.0006 ZZZX= -0.0007 ZZZY= 0.0005 XXYY= -88.6229 XXZZ= -77.1318 YYZZ= -75.6934 XXYZ= -0.0003 YYXZ= 0.0005 ZZXY= 16.2314 N-N= 3.004471185846D+02 E-N=-1.770961463201D+03 KE= 5.008178450832D+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 0.064751758 0.091496713 0.158585179 2 1 0.017106628 0.004807871 0.008263788 3 1 -0.001250208 0.017764731 0.008226785 4 1 -0.001241890 -0.001722474 0.019450247 5 6 0.064771294 -0.183137021 0.000000309 6 1 -0.001232714 -0.016072280 0.011229309 7 1 -0.001233099 -0.016072348 -0.011228868 8 1 0.017133836 -0.009505169 -0.000000181 9 6 -0.194410797 0.000042357 -0.000000280 10 1 -0.014548730 0.012996443 0.000000129 11 1 -0.014596762 -0.006524038 -0.011243396 12 1 -0.014596612 -0.006524442 0.011242984 13 6 0.064752275 0.091496444 -0.158585123 14 1 0.017106687 0.004809170 -0.008263096 15 1 -0.001240369 -0.001723443 -0.019450300 16 1 -0.001251496 0.017764037 -0.008227486 17 15 -0.000019801 0.000103448 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.194410797 RMS 0.055228805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.238410817 RMS 0.053284048 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=-2.60670575D-01 EMin= 4.60355374D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07364654 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 0.01711 0.00000 0.01490 0.01490 2.03691 R2 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R3 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R4 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 R5 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R6 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R7 2.02201 0.01713 0.00000 0.01491 0.01491 2.03692 R8 2.91018 0.23841 0.00000 0.14460 0.14460 3.05477 R9 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R12 2.91018 0.23815 0.00000 0.14444 0.14444 3.05462 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 0.01495 0.01495 2.03695 R16 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 A1 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A2 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A3 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A4 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A5 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A6 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A7 1.91063 -0.00969 0.00000 -0.01271 -0.01279 1.89784 A8 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A9 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A10 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A11 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A12 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A13 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A14 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A15 1.91063 0.00946 0.00000 0.01239 0.01231 1.92294 A16 1.91063 -0.00955 0.00000 -0.01251 -0.01259 1.89804 A17 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A18 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 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 0.00959 0.00000 0.01256 0.01247 1.92311 A25 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A26 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91059 A27 1.91063 0.00001 0.00000 0.00002 0.00002 1.91065 A28 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A29 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A30 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91058 D1 1.04718 0.00002 0.00000 0.00004 0.00004 1.04722 D2 3.14157 0.00003 0.00000 0.00004 0.00004 -3.14157 D3 -1.04722 -0.00002 0.00000 -0.00003 -0.00003 -1.04725 D4 3.14157 0.00002 0.00000 0.00004 0.00004 -3.14157 D5 -1.04722 0.00003 0.00000 0.00004 0.00004 -1.04717 D6 1.04718 -0.00002 0.00000 -0.00004 -0.00004 1.04714 D7 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D8 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D9 3.14157 -0.00005 0.00000 -0.00007 -0.00007 3.14150 D10 1.04719 -0.00001 0.00000 -0.00002 -0.00002 1.04718 D11 -1.04720 0.00001 0.00000 0.00001 0.00001 -1.04719 D12 3.14159 0.00003 0.00000 0.00005 0.00005 -3.14155 D13 3.14159 -0.00003 0.00000 -0.00005 -0.00005 3.14154 D14 1.04720 -0.00001 0.00000 -0.00001 -0.00001 1.04718 D15 -1.04720 0.00001 0.00000 0.00002 0.00002 -1.04718 D16 -1.04720 -0.00002 0.00000 -0.00003 -0.00003 -1.04723 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00002 0.00000 0.00003 0.00003 1.04723 D19 1.04720 -0.00001 0.00000 -0.00002 -0.00002 1.04718 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00001 0.00000 0.00002 0.00002 -1.04718 D22 3.14159 -0.00001 0.00000 -0.00002 -0.00002 3.14157 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00001 0.00000 0.00002 0.00002 1.04721 D25 -1.04720 -0.00001 0.00000 -0.00002 -0.00002 -1.04722 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00001 0.00000 0.00002 0.00002 -3.14158 D28 1.04700 0.00002 0.00000 0.00003 0.00003 1.04704 D29 -1.04739 -0.00002 0.00000 -0.00004 -0.00004 -1.04743 D30 3.14140 -0.00003 0.00000 -0.00004 -0.00004 3.14136 D31 3.14140 0.00005 0.00000 0.00007 0.00008 3.14147 D32 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D33 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D34 -1.04739 0.00002 0.00000 0.00004 0.00004 -1.04736 D35 3.14140 -0.00002 0.00000 -0.00004 -0.00004 3.14136 D36 1.04700 -0.00003 0.00000 -0.00004 -0.00004 1.04696 Item Value Threshold Converged? Maximum Force 0.238411 0.000450 NO RMS Force 0.053284 0.000300 NO Maximum Displacement 0.173239 0.001800 NO RMS Displacement 0.073653 0.001200 NO Predicted change in Energy=-1.158167D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114804 1.382925 1.319846 2 1 0 0.962994 1.389726 1.331659 3 1 0 -0.467739 2.401349 1.331470 4 1 0 -0.467790 0.883845 2.207627 5 6 0 -0.114799 -0.903181 0.000000 6 1 0 -0.467698 -1.422580 0.876112 7 1 0 -0.467702 -1.422581 -0.876109 8 1 0 0.963009 -0.916691 -0.000003 9 6 0 -2.270020 0.620975 0.000000 10 1 0 -2.641753 1.632731 0.000002 11 1 0 -2.641941 0.115144 -0.876158 12 1 0 -2.641942 0.115141 0.876155 13 6 0 -0.114804 1.382925 -1.319846 14 1 0 0.962995 1.389911 -1.331552 15 1 0 -0.467616 0.883721 -2.207626 16 1 0 -0.467914 2.401288 -1.331577 17 15 0 -0.653586 0.620904 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077885 0.000000 3 H 1.077909 1.752251 0.000000 4 H 1.077884 1.752250 1.752275 0.000000 5 C 2.639748 2.862232 3.580126 2.862111 0.000000 6 H 2.862217 3.188019 3.850946 2.663180 1.077908 7 H 3.580171 3.851000 4.415411 3.850848 1.077908 8 H 2.862152 2.663246 3.850877 3.187906 1.077893 9 C 2.639605 3.580038 2.861950 2.861948 2.639703 10 H 2.861794 3.850529 2.662690 3.187562 3.579993 11 H 3.579961 4.415266 3.850651 3.850657 2.862008 12 H 2.861916 3.850664 3.187667 2.662829 2.862006 13 C 2.639693 2.862198 2.862033 3.580048 2.639749 14 H 2.862099 2.663211 3.187741 3.850848 2.862331 15 H 3.580048 3.850874 3.850766 4.415253 2.862012 16 H 2.862132 3.188038 2.663048 3.850792 3.580126 17 P 1.616464 2.231084 2.230995 2.230980 1.616517 6 7 8 9 10 6 H 0.000000 7 H 1.752222 0.000000 8 H 1.752262 1.752262 0.000000 9 C 2.862177 2.862174 3.580069 0.000000 10 H 3.850846 3.850845 4.415186 1.077885 0.000000 11 H 3.187849 2.663065 3.850714 1.077888 1.752349 12 H 2.663066 3.187842 3.850714 1.077888 1.752349 13 C 3.580171 2.862220 2.862149 2.639605 2.861796 14 H 3.851074 3.188171 2.663350 3.580038 3.850481 15 H 3.850775 2.663075 3.187754 2.862047 3.187713 16 H 4.415411 3.850899 3.850923 2.861852 2.662585 17 P 2.231133 2.231133 2.231048 1.616434 2.230831 11 12 13 14 15 11 H 0.000000 12 H 1.752313 0.000000 13 C 2.861913 3.579961 0.000000 14 H 3.850711 4.415266 1.077885 0.000000 15 H 2.662933 3.850730 1.077884 1.752250 0.000000 16 H 3.187516 3.850578 1.077909 1.752250 1.752275 17 P 2.230920 2.230920 1.616464 2.231084 2.230980 16 17 16 H 0.000000 17 P 2.230995 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): 4.0841781 4.0840252 4.0838111 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4801094106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737325012 A.U. after 11 cycles Convg = 0.2771D-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 0.037253935 0.052635605 0.091221937 2 1 0.011410038 0.002748778 0.004657868 3 1 -0.001268239 0.011669746 0.004690132 4 1 -0.001274281 -0.001792072 0.012416988 5 6 0.037267181 -0.105349506 0.000000297 6 1 -0.001266065 -0.009921207 0.007778398 7 1 -0.001266352 -0.009921283 -0.007778178 8 1 0.011441034 -0.005399739 -0.000000110 9 6 -0.111848449 0.000026552 -0.000000276 10 1 -0.008850884 0.008954908 0.000000062 11 1 -0.008846127 -0.004506951 -0.007777803 12 1 -0.008846002 -0.004507251 0.007777605 13 6 0.037254422 0.052635347 -0.091221892 14 1 0.011410048 0.002749553 -0.004657469 15 1 -0.001273294 -0.001792651 -0.012416982 16 1 -0.001269149 0.011669367 -0.004690562 17 15 -0.000027816 0.000100804 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.111848449 RMS 0.031891766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138515000 RMS 0.031018267 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 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)= 0.10802104 RMS(Int)= 0.01970783 Iteration 2 RMS(Cart)= 0.03938656 RMS(Int)= 0.00024856 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01148 0.02980 0.00000 0.02980 2.06671 R2 2.03695 0.01149 0.02989 0.00000 0.02989 2.06684 R3 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R4 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 R5 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R6 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R7 2.03692 0.01150 0.02983 0.00000 0.02983 2.06675 R8 3.05477 0.13851 0.28919 0.00000 0.28919 3.34396 R9 2.03691 0.01147 0.02980 0.00000 0.02980 2.06671 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R11 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R12 3.05462 0.13839 0.28888 0.00000 0.28888 3.34350 R13 2.03691 0.01148 0.02980 0.00000 0.02980 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 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A2 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A3 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A4 1.89796 -0.00535 -0.02534 0.00000 -0.02578 1.87218 A5 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A6 1.92311 0.00518 0.02496 0.00000 0.02448 1.94760 A7 1.89784 -0.00538 -0.02558 0.00000 -0.02603 1.87182 A8 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A9 1.92323 0.00523 0.02520 0.00000 0.02472 1.94795 A10 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A11 1.92323 0.00523 0.02520 0.00000 0.02472 1.94795 A12 1.92313 0.00522 0.02500 0.00000 0.02452 1.94765 A13 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87261 A14 1.89810 -0.00530 -0.02506 0.00000 -0.02549 1.87261 A15 1.92294 0.00517 0.02462 0.00000 0.02416 1.94710 A16 1.89804 -0.00530 -0.02518 0.00000 -0.02562 1.87242 A17 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A18 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 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 0.02448 1.94760 A24 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A25 1.91067 0.00001 0.00007 0.00000 0.00007 1.91073 A26 1.91059 0.00001 -0.00010 0.00000 -0.00010 1.91049 A27 1.91065 -0.00001 0.00004 0.00000 0.00004 1.91069 A28 1.91064 -0.00002 0.00002 0.00000 0.00002 1.91066 A29 1.91067 0.00001 0.00007 0.00000 0.00007 1.91073 A30 1.91058 0.00001 -0.00010 0.00000 -0.00010 1.91049 D1 1.04722 0.00002 0.00008 0.00000 0.00008 1.04730 D2 -3.14157 0.00001 0.00009 0.00000 0.00009 -3.14148 D3 -1.04725 0.00002 -0.00007 0.00000 -0.00007 -1.04732 D4 -3.14157 0.00002 0.00008 0.00000 0.00008 -3.14150 D5 -1.04717 0.00000 0.00008 0.00000 0.00009 -1.04709 D6 1.04714 0.00001 -0.00007 0.00000 -0.00007 1.04708 D7 -1.04722 0.00001 0.00000 0.00000 0.00000 -1.04722 D8 1.04718 0.00000 0.00001 0.00000 0.00000 1.04718 D9 3.14150 0.00000 -0.00015 0.00000 -0.00015 3.14135 D10 1.04718 0.00001 -0.00004 0.00000 -0.00004 1.04714 D11 -1.04719 0.00001 0.00003 0.00000 0.00003 -1.04716 D12 -3.14155 0.00000 0.00009 0.00000 0.00009 -3.14146 D13 3.14154 0.00000 -0.00009 0.00000 -0.00009 3.14145 D14 1.04718 -0.00001 -0.00003 0.00000 -0.00003 1.04715 D15 -1.04718 -0.00001 0.00004 0.00000 0.00004 -1.04715 D16 -1.04723 0.00000 -0.00006 0.00000 -0.00006 -1.04730 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04723 0.00000 0.00006 0.00000 0.00006 1.04729 D19 1.04718 0.00000 -0.00004 0.00000 -0.00004 1.04714 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04718 0.00000 0.00004 0.00000 0.00004 -1.04715 D22 3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14154 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04721 0.00000 0.00004 0.00000 0.00003 1.04725 D25 -1.04722 0.00000 -0.00004 0.00000 -0.00004 -1.04725 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D27 -3.14158 0.00000 0.00003 0.00000 0.00004 -3.14154 D28 1.04704 -0.00001 0.00007 0.00000 0.00007 1.04711 D29 -1.04743 -0.00002 -0.00008 0.00000 -0.00008 -1.04751 D30 3.14136 -0.00001 -0.00008 0.00000 -0.00009 3.14127 D31 3.14147 0.00000 0.00015 0.00000 0.00015 -3.14156 D32 1.04701 -0.00001 0.00000 0.00000 0.00001 1.04701 D33 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D34 -1.04736 -0.00001 0.00007 0.00000 0.00007 -1.04728 D35 3.14136 -0.00001 -0.00007 0.00000 -0.00008 3.14129 D36 1.04696 0.00000 -0.00008 0.00000 -0.00008 1.04688 Item Value Threshold Converged? Maximum Force 0.138515 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346265 0.001800 NO RMS Displacement 0.147228 0.001200 NO Predicted change in Energy=-4.726944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063910 1.455029 1.444731 2 1 0 1.028978 1.475528 1.480206 3 1 0 -0.409248 2.492217 1.479678 4 1 0 -0.409301 0.966843 2.360401 5 6 0 -0.063834 -1.047519 0.000000 6 1 0 -0.408992 -1.596736 0.880602 7 1 0 -0.408997 -1.596738 -0.880597 8 1 0 1.029092 -1.088081 -0.000003 9 6 0 -2.422857 0.621064 0.000000 10 1 0 -2.824651 1.638238 0.000002 11 1 0 -2.825177 0.112610 -0.880749 12 1 0 -2.825177 0.112606 0.880745 13 6 0 -0.063910 1.455029 -1.444732 14 1 0 1.028978 1.475712 -1.480100 15 1 0 -0.409127 0.966720 -2.360401 16 1 0 -0.409421 2.492155 -1.479784 17 15 0 -0.653556 0.620874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093655 0.000000 3 H 1.093727 1.761292 0.000000 4 H 1.093651 1.761292 1.761374 0.000000 5 C 2.889636 3.122661 3.852076 3.122258 0.000000 6 H 3.122594 3.444718 4.132606 2.960024 1.093724 7 H 3.852210 4.132793 4.721277 4.132313 1.093724 8 H 3.122390 2.960254 4.132409 3.444298 1.093678 9 C 2.889183 3.851790 3.121744 3.121773 2.889492 10 H 3.121298 4.131336 2.958529 3.443279 3.851676 11 H 3.851564 4.720822 4.131690 4.131733 3.121960 12 H 3.121662 4.131757 3.443542 2.958979 3.121957 13 C 2.889463 3.122513 3.122049 3.851838 2.889636 14 H 3.122414 2.960306 3.444135 4.132438 3.122760 15 H 3.851838 4.132469 4.131991 4.720802 3.122160 16 H 3.122147 3.444426 2.959463 4.132022 3.852076 17 P 1.769391 2.398408 2.398137 2.398093 1.769550 6 7 8 9 10 6 H 0.000000 7 H 1.761199 0.000000 8 H 1.761329 1.761329 0.000000 9 C 3.122459 3.122456 3.851899 0.000000 10 H 4.132302 4.132301 4.720609 1.093655 0.000000 11 H 3.444149 2.959695 4.131919 1.093665 1.761608 12 H 2.959696 3.444141 4.131919 1.093665 1.761608 13 C 3.852210 3.122598 3.122387 2.889183 3.121300 14 H 4.132869 3.444869 2.960358 3.851790 4.131292 15 H 4.132239 2.959922 3.444149 3.121871 3.443428 16 H 4.721277 4.132563 4.132453 3.121645 2.958425 17 P 2.398555 2.398554 2.398297 1.769302 2.397642 11 12 13 14 15 11 H 0.000000 12 H 1.761494 0.000000 13 C 3.121660 3.851563 0.000000 14 H 4.131801 4.720822 1.093655 0.000000 15 H 2.959083 4.131808 1.093651 1.761292 0.000000 16 H 3.443393 4.131614 1.093726 1.761292 1.761374 17 P 2.397914 2.397913 1.769391 2.398408 2.398093 16 17 16 H 0.000000 17 P 2.398136 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): 3.4487906 3.4484223 3.4478938 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4188148609 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822930179 A.U. after 11 cycles Convg = 0.3894D-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 0.008416055 0.011928564 0.020624193 2 1 0.000599732 -0.001234123 -0.002200471 3 1 -0.001349127 0.000103149 -0.002144770 4 1 -0.001371945 -0.001961325 -0.000968915 5 6 0.008439427 -0.023853277 0.000000305 6 1 -0.001356418 0.001823085 0.001203179 7 1 -0.001356580 0.001823004 -0.001203248 8 1 0.000578823 0.002509357 -0.000000039 9 6 -0.025242197 -0.000014097 -0.000000288 10 1 0.002097904 0.001333994 0.000000025 11 1 0.002148200 -0.000676270 -0.001193586 12 1 0.002148200 -0.000676450 0.001193644 13 6 0.008416501 0.011928246 -0.020624185 14 1 0.000599744 -0.001234380 0.002200296 15 1 -0.001372155 -0.001961183 0.000968925 16 1 -0.001349026 0.000103354 0.002144919 17 15 -0.000047139 0.000058353 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.025242197 RMS 0.007185237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018847889 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=-1.74158906D-03 EMin= 4.60355374D-02 Quartic linear search produced a step of 0.22312. Iteration 1 RMS(Cart)= 0.02494497 RMS(Int)= 0.00013868 Iteration 2 RMS(Cart)= 0.00013122 RMS(Int)= 0.00008678 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R2 2.06684 0.00045 0.00667 -0.00207 0.00460 2.07145 R3 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R4 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 R5 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R6 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R7 2.06675 0.00048 0.00666 -0.00199 0.00466 2.07142 R8 3.34396 0.01879 0.06452 0.00848 0.07300 3.41697 R9 2.06671 0.00047 0.00665 -0.00199 0.00466 2.07136 R10 2.06673 0.00048 0.00665 -0.00198 0.00468 2.07140 R11 2.06673 0.00048 0.00665 -0.00198 0.00468 2.07140 R12 3.34350 0.01885 0.06445 0.00861 0.07307 3.41656 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 -0.00207 0.00460 2.07145 R16 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 A1 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A2 1.87214 0.00262 -0.00576 0.02129 0.01537 1.88750 A3 1.94801 -0.00246 0.00552 -0.02001 -0.01466 1.93336 A4 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A5 1.94758 -0.00237 0.00546 -0.01933 -0.01403 1.93355 A6 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A7 1.87182 0.00261 -0.00581 0.02133 0.01536 1.88718 A8 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A9 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A10 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A11 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A12 1.94765 -0.00242 0.00547 -0.01976 -0.01446 1.93320 A13 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88752 A14 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88752 A15 1.94710 -0.00232 0.00539 -0.01902 -0.01378 1.93332 A16 1.87242 0.00259 -0.00572 0.02106 0.01518 1.88760 A17 1.94745 -0.00241 0.00544 -0.01960 -0.01432 1.93313 A18 1.94745 -0.00241 0.00544 -0.01960 -0.01432 1.93313 A19 1.87214 0.00262 -0.00576 0.02129 0.01537 1.88750 A20 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A21 1.94801 -0.00246 0.00552 -0.02001 -0.01466 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 -0.01403 1.93355 A25 1.91073 -0.00002 0.00001 -0.00031 -0.00029 1.91044 A26 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A27 1.91069 -0.00002 0.00001 -0.00014 -0.00013 1.91056 A28 1.91066 -0.00001 0.00000 -0.00003 -0.00002 1.91064 A29 1.91073 -0.00002 0.00002 -0.00031 -0.00029 1.91044 A30 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 D1 1.04730 -0.00001 0.00002 -0.00007 -0.00005 1.04725 D2 -3.14148 -0.00001 0.00002 -0.00005 -0.00003 -3.14151 D3 -1.04732 0.00004 -0.00001 0.00058 0.00057 -1.04675 D4 -3.14150 -0.00002 0.00002 -0.00019 -0.00017 3.14152 D5 -1.04709 -0.00002 0.00002 -0.00017 -0.00015 -1.04724 D6 1.04708 0.00003 -0.00002 0.00046 0.00045 1.04752 D7 -1.04722 0.00000 0.00000 0.00005 0.00005 -1.04717 D8 1.04718 0.00000 0.00000 0.00007 0.00007 1.04725 D9 3.14135 0.00005 -0.00003 0.00070 0.00067 -3.14117 D10 1.04714 0.00002 -0.00001 0.00019 0.00018 1.04732 D11 -1.04716 -0.00001 0.00001 -0.00009 -0.00008 -1.04724 D12 -3.14146 -0.00003 0.00002 -0.00036 -0.00034 3.14139 D13 3.14145 0.00003 -0.00002 0.00036 0.00034 -3.14140 D14 1.04715 0.00001 -0.00001 0.00009 0.00008 1.04723 D15 -1.04715 -0.00002 0.00001 -0.00019 -0.00018 -1.04732 D16 -1.04730 0.00002 -0.00001 0.00027 0.00026 -1.04704 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04729 -0.00002 0.00001 -0.00027 -0.00026 1.04703 D19 1.04714 0.00001 -0.00001 0.00015 0.00015 1.04729 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04715 -0.00001 0.00001 -0.00016 -0.00015 -1.04729 D22 3.14154 0.00001 -0.00001 0.00016 0.00015 -3.14150 D23 -1.04720 0.00000 0.00000 0.00001 0.00000 -1.04720 D24 1.04725 -0.00001 0.00001 -0.00015 -0.00014 1.04711 D25 -1.04725 0.00001 -0.00001 0.00015 0.00014 -1.04711 D26 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04719 D27 -3.14154 -0.00001 0.00001 -0.00016 -0.00015 3.14149 D28 1.04711 -0.00004 0.00002 -0.00058 -0.00056 1.04655 D29 -1.04751 0.00001 -0.00002 0.00007 0.00006 -1.04745 D30 3.14127 0.00001 -0.00002 0.00006 0.00004 3.14131 D31 -3.14156 -0.00005 0.00003 -0.00070 -0.00066 3.14097 D32 1.04701 0.00000 0.00000 -0.00005 -0.00004 1.04697 D33 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04745 D34 -1.04728 -0.00003 0.00002 -0.00046 -0.00044 -1.04772 D35 3.14129 0.00002 -0.00002 0.00019 0.00018 3.14146 D36 1.04688 0.00002 -0.00002 0.00018 0.00016 1.04704 Item Value Threshold Converged? Maximum Force 0.018848 0.000450 NO RMS Force 0.004369 0.000300 NO Maximum Displacement 0.073691 0.001800 NO RMS Displacement 0.024845 0.001200 NO Predicted change in Energy=-1.880323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050890 1.473224 1.476181 2 1 0 1.045002 1.485691 1.497497 3 1 0 -0.404247 2.510639 1.498077 4 1 0 -0.404352 0.972976 2.385227 5 6 0 -0.051046 -1.083632 0.000001 6 1 0 -0.404413 -1.621238 0.887564 7 1 0 -0.404419 -1.621241 -0.887558 8 1 0 1.044823 -1.108290 -0.000002 9 6 0 -2.461853 0.620991 -0.000001 10 1 0 -2.850632 1.645846 0.000002 11 1 0 -2.850357 0.108482 -0.887650 12 1 0 -2.850358 0.108477 0.887645 13 6 0 -0.050889 1.473223 -1.476181 14 1 0 1.045003 1.485868 -1.497394 15 1 0 -0.404182 0.972857 -2.385227 16 1 0 -0.404414 2.510579 -1.498180 17 15 0 -0.653886 0.621098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096170 0.000000 3 H 1.096162 1.775061 0.000000 4 H 1.096151 1.775265 1.775230 0.000000 5 C 2.952393 3.169422 3.909957 3.169190 0.000000 6 H 3.169723 3.482216 4.176737 2.995486 1.096201 7 H 3.909982 4.176402 4.771130 4.176252 1.096201 8 H 3.169214 2.995203 4.176205 3.481536 1.096146 9 C 2.952652 3.910017 3.169976 3.169624 2.952580 10 H 3.169773 4.176614 2.996147 3.482289 3.909953 11 H 3.909889 4.770687 4.176782 4.176364 3.169417 12 H 3.169531 4.176418 3.482308 2.995506 3.169413 13 C 2.952362 3.169210 3.169748 3.909687 2.952393 14 H 3.169115 2.994890 3.481857 4.175934 3.169519 15 H 3.909687 4.175964 4.176700 4.770453 3.169095 16 H 3.169843 3.482137 2.996256 4.176729 3.909957 17 P 1.807991 2.424095 2.424235 2.423921 1.808182 6 7 8 9 10 6 H 0.000000 7 H 1.775123 0.000000 8 H 1.775154 1.775155 0.000000 9 C 3.169925 3.169921 3.909883 0.000000 10 H 4.176792 4.176790 4.770726 1.096119 0.000000 11 H 3.482235 2.995756 4.176228 1.096140 1.775222 12 H 2.995757 3.482224 4.176227 1.096140 1.775222 13 C 3.909982 3.169727 3.169211 2.952652 3.169775 14 H 4.176474 3.482363 2.995302 3.910018 4.176573 15 H 4.176181 2.995388 3.481390 3.169719 3.482434 16 H 4.771130 4.176696 4.176246 3.169879 2.996046 17 P 2.424475 2.424475 2.424127 1.807967 2.424005 11 12 13 14 15 11 H 0.000000 12 H 1.775295 0.000000 13 C 3.169528 3.909889 0.000000 14 H 4.176460 4.770687 1.096171 0.000000 15 H 2.995606 4.176436 1.096151 1.775265 0.000000 16 H 3.482162 4.176709 1.096162 1.775061 1.775230 17 P 2.423878 2.423878 1.807991 2.424095 2.423921 16 17 16 H 0.000000 17 P 2.424235 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): 3.3254011 3.3250926 3.3250201 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1441905070 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826589443 A.U. after 10 cycles Convg = 0.3851D-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 0.002781287 0.003917241 0.006802661 2 1 -0.001546191 -0.000837251 -0.001477526 3 1 -0.000283721 -0.001740736 -0.001447799 4 1 -0.000264857 -0.000401244 -0.002235079 5 6 0.002788296 -0.007892437 0.000000196 6 1 -0.000264488 0.002137969 -0.000769853 7 1 -0.000264549 0.002137947 0.000769861 8 1 -0.001545441 0.001708291 -0.000000044 9 6 -0.008289660 -0.000027062 -0.000000192 10 1 0.002067441 -0.000903181 0.000000040 11 1 0.002099730 0.000442609 0.000768237 12 1 0.002099730 0.000442543 -0.000768246 13 6 0.002781659 0.003917047 -0.006802658 14 1 -0.001546231 -0.000837807 0.001477199 15 1 -0.000265411 -0.000400859 0.002235090 16 1 -0.000283234 -0.001740540 0.001448102 17 15 -0.000064361 0.000077470 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289660 RMS 0.002582666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002037035 RMS 0.001174836 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 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 0.27821 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 0.38328 0.64821 0.64821 0.64821 RFO step: Lambda=-4.73595590D-04 EMin= 4.60352850D-02 Quartic linear search produced a step of 0.23354. Iteration 1 RMS(Cart)= 0.00541300 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 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R2 2.07145 -0.00159 0.00107 -0.00513 -0.00406 2.06739 R3 2.07142 -0.00159 0.00110 -0.00515 -0.00404 2.06738 R4 3.41661 0.00201 0.01704 -0.00087 0.01616 3.43277 R5 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R6 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R7 2.07142 -0.00159 0.00109 -0.00515 -0.00406 2.06735 R8 3.41697 0.00204 0.01705 -0.00083 0.01622 3.43318 R9 2.07136 -0.00157 0.00109 -0.00509 -0.00400 2.06736 R10 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06739 R11 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06739 R12 3.41656 0.00202 0.01706 -0.00088 0.01618 3.43275 R13 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R14 2.07142 -0.00159 0.00110 -0.00515 -0.00404 2.06738 R15 2.07145 -0.00159 0.00107 -0.00513 -0.00406 2.06739 R16 3.41661 0.00201 0.01704 -0.00087 0.01616 3.43277 A1 1.88717 0.00171 0.00353 0.00941 0.01284 1.90002 A2 1.88750 0.00171 0.00359 0.00937 0.01285 1.90036 A3 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92065 A4 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A5 1.93355 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A6 1.93315 -0.00163 -0.00337 -0.00891 -0.01239 1.92076 A7 1.88718 0.00171 0.00359 0.00947 0.01296 1.90014 A8 1.88730 0.00171 0.00356 0.00942 0.01288 1.90018 A9 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A10 1.88730 0.00171 0.00356 0.00942 0.01288 1.90018 A11 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A12 1.93320 -0.00166 -0.00338 -0.00919 -0.01267 1.92053 A13 1.88752 0.00169 0.00348 0.00932 0.01270 1.90022 A14 1.88752 0.00169 0.00348 0.00932 0.01270 1.90022 A15 1.93332 -0.00159 -0.00322 -0.00878 -0.01209 1.92122 A16 1.88760 0.00171 0.00355 0.00941 0.01285 1.90045 A17 1.93313 -0.00163 -0.00334 -0.00901 -0.01245 1.92068 A18 1.93313 -0.00163 -0.00335 -0.00901 -0.01245 1.92068 A19 1.88750 0.00171 0.00359 0.00937 0.01285 1.90036 A20 1.88717 0.00171 0.00353 0.00941 0.01285 1.90002 A21 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92065 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 1.93355 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A25 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91017 A26 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A27 1.91056 -0.00001 -0.00003 -0.00002 -0.00005 1.91051 A28 1.91064 -0.00001 -0.00001 -0.00004 -0.00004 1.91060 A29 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91017 A30 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 D1 1.04725 -0.00001 -0.00001 0.00000 -0.00001 1.04724 D2 -3.14151 -0.00001 -0.00001 -0.00003 -0.00003 -3.14154 D3 -1.04675 0.00003 0.00013 0.00038 0.00051 -1.04623 D4 3.14152 -0.00001 -0.00004 -0.00003 -0.00007 3.14146 D5 -1.04724 -0.00001 -0.00003 -0.00005 -0.00009 -1.04733 D6 1.04752 0.00002 0.00010 0.00035 0.00046 1.04798 D7 -1.04717 0.00000 0.00001 0.00013 0.00014 -1.04703 D8 1.04725 0.00000 0.00002 0.00010 0.00012 1.04737 D9 -3.14117 0.00004 0.00016 0.00051 0.00066 -3.14051 D10 1.04732 0.00001 0.00004 0.00006 0.00010 1.04742 D11 -1.04724 -0.00001 -0.00002 -0.00007 -0.00009 -1.04733 D12 3.14139 -0.00002 -0.00008 -0.00021 -0.00029 3.14110 D13 -3.14140 0.00002 0.00008 0.00021 0.00029 -3.14111 D14 1.04723 0.00001 0.00002 0.00007 0.00009 1.04732 D15 -1.04732 -0.00001 -0.00004 -0.00006 -0.00010 -1.04743 D16 -1.04704 0.00001 0.00006 0.00013 0.00019 -1.04685 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04703 -0.00001 -0.00006 -0.00014 -0.00020 1.04684 D19 1.04729 0.00001 0.00003 0.00013 0.00016 1.04745 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04729 -0.00001 -0.00003 -0.00013 -0.00016 -1.04746 D22 -3.14150 0.00001 0.00004 0.00014 0.00017 -3.14132 D23 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04718 D24 1.04711 -0.00001 -0.00003 -0.00011 -0.00015 1.04696 D25 -1.04711 0.00001 0.00003 0.00011 0.00015 -1.04696 D26 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D27 3.14149 -0.00001 -0.00004 -0.00014 -0.00018 3.14132 D28 1.04655 -0.00003 -0.00013 -0.00037 -0.00050 1.04604 D29 -1.04745 0.00001 0.00001 0.00001 0.00002 -1.04743 D30 3.14131 0.00001 0.00001 0.00003 0.00004 3.14135 D31 3.14097 -0.00004 -0.00015 -0.00050 -0.00065 3.14032 D32 1.04697 0.00000 -0.00001 -0.00012 -0.00013 1.04684 D33 -1.04745 0.00000 -0.00001 -0.00009 -0.00011 -1.04756 D34 -1.04772 -0.00002 -0.00010 -0.00034 -0.00045 -1.04817 D35 3.14146 0.00001 0.00004 0.00003 0.00007 3.14154 D36 1.04704 0.00001 0.00004 0.00006 0.00010 1.04714 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.016754 0.001800 NO RMS Displacement 0.005437 0.001200 NO Predicted change in Energy=-3.328122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047929 1.477219 1.483137 2 1 0 1.046060 1.482671 1.492091 3 1 0 -0.406882 2.510617 1.493637 4 1 0 -0.406827 0.968601 2.382781 5 6 0 -0.048309 -1.091450 0.000002 6 1 0 -0.407314 -1.616841 0.889977 7 1 0 -0.407321 -1.616845 -0.889969 8 1 0 1.045635 -1.102086 -0.000002 9 6 0 -2.470719 0.620934 -0.000002 10 1 0 -2.846498 1.648373 0.000002 11 1 0 -2.845625 0.106979 -0.890035 12 1 0 -2.845626 0.106972 0.890028 13 6 0 -0.047927 1.477218 -1.483137 14 1 0 1.046062 1.482839 -1.491992 15 1 0 -0.406663 0.968485 -2.382781 16 1 0 -0.407040 2.510558 -1.493736 17 15 0 -0.654188 0.621308 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094039 0.000000 3 H 1.094015 1.779808 0.000000 4 H 1.094011 1.780021 1.779997 0.000000 5 C 2.966100 3.170184 3.915917 3.170171 0.000000 6 H 3.170836 3.475890 4.171368 2.985461 1.094064 7 H 3.915868 4.170554 4.766289 4.170782 1.094064 8 H 3.169921 2.984512 4.170418 3.474917 1.093995 9 C 2.966957 3.916205 3.171952 3.171462 2.966535 10 H 3.171904 4.172026 2.987665 3.477316 3.916183 11 H 3.916198 4.765739 4.172150 4.171505 3.170706 12 H 3.171193 4.171360 3.476970 2.986378 3.170701 13 C 2.966274 3.169987 3.171426 3.915714 2.966100 14 H 3.169896 2.984083 3.475824 4.170035 3.170277 15 H 3.915714 4.170062 4.171904 4.765561 3.170079 16 H 3.171518 3.476092 2.987373 4.171932 3.915917 17 P 1.816543 2.420563 2.421074 2.420629 1.816763 6 7 8 9 10 6 H 0.000000 7 H 1.779945 0.000000 8 H 1.779914 1.779915 0.000000 9 C 3.171331 3.171326 3.915807 0.000000 10 H 4.171726 4.171724 4.765892 1.094002 0.000000 11 H 3.476400 2.986117 4.170839 1.094013 1.779905 12 H 2.986118 3.476387 4.170838 1.094013 1.779905 13 C 3.915868 3.170841 3.169917 2.966957 3.171908 14 H 4.170623 3.476032 2.984606 3.916205 4.171987 15 H 4.170714 2.985368 3.474776 3.171553 3.477455 16 H 4.766289 4.171330 4.170456 3.171859 2.987570 17 P 2.421222 2.421222 2.420637 1.816531 2.420968 11 12 13 14 15 11 H 0.000000 12 H 1.780063 0.000000 13 C 3.171189 3.916198 0.000000 14 H 4.171399 4.765739 1.094039 0.000000 15 H 2.986472 4.171573 1.094011 1.780021 0.000000 16 H 3.476829 4.172081 1.094015 1.779808 1.779997 17 P 2.420556 2.420556 1.816543 2.420564 2.420629 16 17 16 H 0.000000 17 P 2.421074 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): 3.3071079 3.3061456 3.3058707 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5660305211 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=48931568. SCF Done: E(RB3LYP) = -500.826991388 A.U. after 7 cycles Convg = 0.9716D-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 0.000324608 0.000448166 0.000783129 2 1 -0.000448426 -0.000134699 -0.000260583 3 1 -0.000000700 -0.000468816 -0.000243102 4 1 0.000023993 0.000009860 -0.000532185 5 6 0.000324750 -0.000937871 0.000000158 6 1 0.000027806 0.000452812 -0.000277690 7 1 0.000027759 0.000452792 0.000277716 8 1 -0.000435852 0.000306397 -0.000000043 9 6 -0.000931539 -0.000014773 -0.000000160 10 1 0.000402544 -0.000331203 0.000000039 11 1 0.000426386 0.000149100 0.000275800 12 1 0.000426385 0.000149053 -0.000275823 13 6 0.000324898 0.000447995 -0.000783129 14 1 -0.000448449 -0.000135118 0.000260340 15 1 0.000023573 0.000010154 0.000532188 16 1 -0.000000319 -0.000468679 0.000243331 17 15 -0.000067415 0.000064831 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937871 RMS 0.000372651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450086 RMS 0.000242542 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 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 --- 0.11730 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 0.28774 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=-8.69619400D-06 EMin= 4.60311663D-02 Quartic linear search produced a step of 0.14569. Iteration 1 RMS(Cart)= 0.00169514 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 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R2 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06608 R3 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R4 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 R5 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R6 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R7 2.06735 -0.00045 -0.00059 -0.00071 -0.00130 2.06605 R8 3.43318 -0.00028 0.00236 -0.00212 0.00025 3.43343 R9 2.06736 -0.00044 -0.00058 -0.00069 -0.00128 2.06609 R10 2.06739 -0.00044 -0.00059 -0.00070 -0.00129 2.06610 R11 2.06739 -0.00044 -0.00059 -0.00070 -0.00129 2.06610 R12 3.43275 -0.00032 0.00236 -0.00219 0.00017 3.43291 R13 2.06743 -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 1.90002 0.00030 0.00187 0.00032 0.00218 1.90220 A2 1.90036 0.00030 0.00187 0.00030 0.00215 1.90251 A3 1.92065 -0.00030 -0.00185 -0.00039 -0.00226 1.91839 A4 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A5 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A6 1.92076 -0.00029 -0.00180 -0.00031 -0.00212 1.91863 A7 1.90014 0.00030 0.00189 0.00034 0.00221 1.90235 A8 1.90018 0.00030 0.00188 0.00031 0.00217 1.90235 A9 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A10 1.90018 0.00030 0.00188 0.00031 0.00217 1.90235 A11 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A12 1.92053 -0.00030 -0.00185 -0.00039 -0.00225 1.91828 A13 1.90022 0.00029 0.00185 0.00031 0.00215 1.90236 A14 1.90022 0.00029 0.00185 0.00031 0.00215 1.90236 A15 1.92122 -0.00027 -0.00176 -0.00020 -0.00198 1.91924 A16 1.90045 0.00030 0.00187 0.00033 0.00219 1.90264 A17 1.92068 -0.00030 -0.00181 -0.00036 -0.00219 1.91849 A18 1.92068 -0.00030 -0.00181 -0.00036 -0.00219 1.91849 A19 1.90036 0.00030 0.00187 0.00030 0.00215 1.90251 A20 1.90002 0.00030 0.00187 0.00032 0.00218 1.90220 A21 1.92065 -0.00030 -0.00185 -0.00039 -0.00226 1.91839 A22 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A23 1.92076 -0.00029 -0.00180 -0.00031 -0.00212 1.91863 A24 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A25 1.91017 -0.00001 -0.00004 -0.00010 -0.00014 1.91003 A26 1.91117 0.00001 0.00005 0.00013 0.00017 1.91135 A27 1.91051 0.00000 -0.00001 -0.00002 -0.00002 1.91049 A28 1.91060 -0.00001 -0.00001 -0.00004 -0.00005 1.91055 A29 1.91017 -0.00001 -0.00004 -0.00010 -0.00014 1.91003 A30 1.91117 0.00001 0.00005 0.00013 0.00017 1.91135 D1 1.04724 0.00000 0.00000 0.00005 0.00005 1.04729 D2 -3.14154 0.00000 0.00000 0.00002 0.00001 -3.14153 D3 -1.04623 0.00002 0.00007 0.00024 0.00032 -1.04591 D4 3.14146 0.00000 -0.00001 0.00005 0.00004 3.14150 D5 -1.04733 -0.00001 -0.00001 0.00002 0.00001 -1.04732 D6 1.04798 0.00002 0.00007 0.00025 0.00031 1.04830 D7 -1.04703 0.00001 0.00002 0.00013 0.00015 -1.04688 D8 1.04737 0.00000 0.00002 0.00009 0.00011 1.04748 D9 -3.14051 0.00002 0.00010 0.00032 0.00042 -3.14009 D10 1.04742 0.00000 0.00001 0.00004 0.00005 1.04747 D11 -1.04733 0.00000 -0.00001 -0.00003 -0.00005 -1.04738 D12 3.14110 -0.00001 -0.00004 -0.00011 -0.00015 3.14095 D13 -3.14111 0.00001 0.00004 0.00011 0.00015 -3.14096 D14 1.04732 0.00000 0.00001 0.00003 0.00005 1.04737 D15 -1.04743 0.00000 -0.00002 -0.00004 -0.00005 -1.04748 D16 -1.04685 0.00001 0.00003 0.00007 0.00010 -1.04675 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04684 -0.00001 -0.00003 -0.00007 -0.00010 1.04674 D19 1.04745 0.00001 0.00002 0.00007 0.00009 1.04754 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04746 -0.00001 -0.00002 -0.00007 -0.00009 -1.04755 D22 -3.14132 0.00001 0.00003 0.00009 0.00012 -3.14121 D23 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04716 D24 1.04696 0.00000 -0.00002 -0.00005 -0.00007 1.04689 D25 -1.04696 0.00000 0.00002 0.00004 0.00007 -1.04690 D26 1.04718 0.00000 0.00000 -0.00002 -0.00003 1.04715 D27 3.14132 -0.00001 -0.00003 -0.00009 -0.00012 3.14120 D28 1.04604 -0.00002 -0.00007 -0.00024 -0.00031 1.04573 D29 -1.04743 0.00000 0.00000 -0.00004 -0.00004 -1.04748 D30 3.14135 0.00001 0.00001 -0.00001 -0.00001 3.14134 D31 3.14032 -0.00002 -0.00010 -0.00032 -0.00041 3.13991 D32 1.04684 -0.00001 -0.00002 -0.00012 -0.00014 1.04670 D33 -1.04756 0.00000 -0.00002 -0.00009 -0.00010 -1.04766 D34 -1.04817 -0.00002 -0.00007 -0.00024 -0.00031 -1.04848 D35 3.14154 0.00000 0.00001 -0.00005 -0.00004 3.14150 D36 1.04714 0.00001 0.00001 -0.00002 0.00000 1.04713 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.004792 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-1.094340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047835 1.477258 1.483207 2 1 0 1.045491 1.481478 1.489843 3 1 0 -0.407616 2.509654 1.491934 4 1 0 -0.407382 0.967257 2.380966 5 6 0 -0.048371 -1.091421 0.000002 6 1 0 -0.408178 -1.614585 0.890120 7 1 0 -0.408185 -1.614589 -0.890111 8 1 0 1.044907 -1.099550 -0.000002 9 6 0 -2.470974 0.620914 -0.000002 10 1 0 -2.844574 1.648429 0.000002 11 1 0 -2.843353 0.106819 -0.890176 12 1 0 -2.843355 0.106811 0.890168 13 6 0 -0.047832 1.477257 -1.483207 14 1 0 1.045493 1.481640 -1.489748 15 1 0 -0.407223 0.967144 -2.380966 16 1 0 -0.407768 2.509597 -1.492030 17 15 0 -0.654356 0.621439 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093353 0.000000 3 H 1.093325 1.780075 0.000000 4 H 1.093320 1.780270 1.780272 0.000000 5 C 2.966144 3.167960 3.914416 3.167969 0.000000 6 H 3.168769 3.472525 4.167916 2.981363 1.093377 7 H 3.914334 4.166892 4.762721 4.167238 1.093377 8 H 3.167639 2.980159 4.166779 3.471288 1.093308 9 C 2.967295 3.914809 3.170276 3.169759 2.966664 10 H 3.170323 4.168945 2.984348 3.474607 3.914783 11 H 3.914841 4.762068 4.169038 4.168295 3.168615 12 H 3.169346 4.168026 3.473988 2.982752 3.168610 13 C 2.966413 3.167712 3.169660 3.914231 2.966144 14 H 3.167624 2.979591 3.472573 4.166277 3.168049 15 H 3.914231 4.166303 4.168775 4.761932 3.167881 16 H 3.169749 3.472831 2.983963 4.168802 3.914416 17 P 1.816645 2.418425 2.419112 2.418592 1.816894 6 7 8 9 10 6 H 0.000000 7 H 1.780231 0.000000 8 H 1.780178 1.780178 0.000000 9 C 3.169370 3.169364 3.914258 0.000000 10 H 4.168405 4.168402 4.762294 1.093326 0.000000 11 H 3.473150 2.982162 4.167290 1.093330 1.780163 12 H 2.982163 3.473135 4.167288 1.093330 1.780163 13 C 3.914334 3.168774 3.167634 2.967294 3.170327 14 H 4.166959 3.472662 2.980250 3.914810 4.168908 15 H 4.167173 2.981275 3.471152 3.169847 3.474742 16 H 4.762721 4.167879 4.166816 3.170187 2.984257 17 P 2.419239 2.419239 2.418532 1.816618 2.419042 11 12 13 14 15 11 H 0.000000 12 H 1.780344 0.000000 13 C 3.169341 3.914840 0.000000 14 H 4.168063 4.762068 1.093354 0.000000 15 H 2.982841 4.168360 1.093320 1.780270 0.000000 16 H 3.473852 4.168972 1.093325 1.780076 1.780272 17 P 2.418462 2.418461 1.816645 2.418426 2.418591 16 17 16 H 0.000000 17 P 2.419111 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): 3.3088088 3.3075684 3.3071168 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6382401431 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=48931568. SCF Done: E(RB3LYP) = -500.827003040 A.U. after 7 cycles Convg = 0.1857D-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 -0.000013219 -0.000025082 -0.000040274 2 1 -0.000035724 0.000004354 -0.000022650 3 1 -0.000012034 -0.000034114 -0.000008965 4 1 0.000011814 -0.000003170 -0.000036393 5 6 -0.000010755 0.000020800 0.000000145 6 1 0.000017463 0.000031593 -0.000020195 7 1 0.000017415 0.000031573 0.000020222 8 1 -0.000021683 0.000029832 -0.000000037 9 6 0.000066764 -0.000005051 -0.000000147 10 1 0.000017157 -0.000037153 0.000000034 11 1 0.000032104 -0.000001668 0.000020059 12 1 0.000032102 -0.000001715 -0.000020081 13 6 -0.000012970 -0.000025245 0.000040273 14 1 -0.000035735 0.000003999 0.000022442 15 1 0.000011465 -0.000002925 0.000036394 16 1 -0.000011705 -0.000033996 0.000009165 17 15 -0.000052459 0.000047968 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066764 RMS 0.000025658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148123 RMS 0.000033251 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.17D-05 DEPred=-1.09D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4601D-02 Trust test= 1.06D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04594 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 --- 0.12104 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 0.26251 Eigenvalues --- 0.36417 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=-1.78528168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06755 -0.06755 Iteration 1 RMS(Cart)= 0.00030758 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 (DIIS) (GDIIS) (Total) R1 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 R2 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R3 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R4 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 R5 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R6 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R7 2.06605 -0.00003 -0.00009 -0.00001 -0.00009 2.06596 R8 3.43343 -0.00011 0.00002 -0.00047 -0.00045 3.43298 R9 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06599 R10 2.06610 -0.00003 -0.00009 -0.00001 -0.00009 2.06600 R11 2.06610 -0.00003 -0.00009 -0.00001 -0.00009 2.06600 R12 3.43291 -0.00015 0.00001 -0.00053 -0.00052 3.43239 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 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90228 A2 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A3 1.91839 -0.00003 -0.00015 0.00001 -0.00015 1.91824 A4 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A5 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91928 A6 1.91863 -0.00002 -0.00014 0.00007 -0.00008 1.91856 A7 1.90235 0.00002 0.00015 -0.00005 0.00010 1.90245 A8 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A9 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A10 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A11 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A12 1.91828 -0.00002 -0.00015 0.00003 -0.00013 1.91815 A13 1.90236 0.00002 0.00014 -0.00006 0.00008 1.90245 A14 1.90236 0.00002 0.00014 -0.00006 0.00008 1.90245 A15 1.91924 -0.00001 -0.00013 0.00012 -0.00002 1.91923 A16 1.90264 0.00002 0.00015 -0.00006 0.00008 1.90273 A17 1.91849 -0.00002 -0.00015 0.00003 -0.00011 1.91837 A18 1.91849 -0.00002 -0.00015 0.00003 -0.00011 1.91837 A19 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A20 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90228 A21 1.91839 -0.00003 -0.00015 0.00001 -0.00015 1.91824 A22 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A23 1.91863 -0.00002 -0.00014 0.00007 -0.00008 1.91856 A24 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91928 A25 1.91003 -0.00001 -0.00001 -0.00007 -0.00008 1.90995 A26 1.91135 0.00001 0.00001 0.00009 0.00010 1.91145 A27 1.91049 0.00000 0.00000 -0.00001 -0.00001 1.91048 A28 1.91055 0.00000 0.00000 -0.00003 -0.00003 1.91052 A29 1.91003 -0.00001 -0.00001 -0.00007 -0.00008 1.90995 A30 1.91135 0.00001 0.00001 0.00009 0.00010 1.91145 D1 1.04729 0.00000 0.00000 0.00008 0.00008 1.04737 D2 -3.14153 0.00000 0.00000 0.00006 0.00006 -3.14147 D3 -1.04591 0.00001 0.00002 0.00021 0.00023 -1.04568 D4 3.14150 0.00000 0.00000 0.00007 0.00008 3.14158 D5 -1.04732 0.00000 0.00000 0.00005 0.00005 -1.04726 D6 1.04830 0.00001 0.00002 0.00021 0.00023 1.04853 D7 -1.04688 0.00001 0.00001 0.00012 0.00013 -1.04675 D8 1.04748 0.00000 0.00001 0.00010 0.00011 1.04759 D9 -3.14009 0.00002 0.00003 0.00026 0.00029 -3.13980 D10 1.04747 0.00000 0.00000 0.00003 0.00003 1.04750 D11 -1.04738 0.00000 0.00000 -0.00002 -0.00002 -1.04740 D12 3.14095 -0.00001 -0.00001 -0.00007 -0.00008 3.14088 D13 -3.14096 0.00001 0.00001 0.00007 0.00008 -3.14089 D14 1.04737 0.00000 0.00000 0.00002 0.00002 1.04739 D15 -1.04748 0.00000 0.00000 -0.00003 -0.00003 -1.04751 D16 -1.04675 0.00000 0.00001 0.00005 0.00005 -1.04669 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04674 0.00000 -0.00001 -0.00005 -0.00006 1.04668 D19 1.04754 0.00000 0.00001 0.00005 0.00005 1.04759 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04755 0.00000 -0.00001 -0.00005 -0.00006 -1.04760 D22 -3.14121 0.00001 0.00001 0.00007 0.00007 -3.14113 D23 -1.04716 0.00000 0.00000 0.00002 0.00002 -1.04714 D24 1.04689 0.00000 0.00000 -0.00003 -0.00004 1.04685 D25 -1.04690 0.00000 0.00000 0.00003 0.00003 -1.04686 D26 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D27 3.14120 -0.00001 -0.00001 -0.00007 -0.00008 3.14112 D28 1.04573 -0.00001 -0.00002 -0.00021 -0.00023 1.04550 D29 -1.04748 0.00000 0.00000 -0.00007 -0.00007 -1.04755 D30 3.14134 0.00000 0.00000 -0.00005 -0.00005 3.14129 D31 3.13991 -0.00002 -0.00003 -0.00025 -0.00028 3.13962 D32 1.04670 -0.00001 -0.00001 -0.00012 -0.00013 1.04657 D33 -1.04766 0.00000 -0.00001 -0.00010 -0.00011 -1.04777 D34 -1.04848 -0.00001 -0.00002 -0.00020 -0.00022 -1.04870 D35 3.14150 0.00000 0.00000 -0.00007 -0.00007 3.14143 D36 1.04713 0.00000 0.00000 -0.00005 -0.00005 1.04709 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.808434D-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) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8166 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0934 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8169 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8166 -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) 108.988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0059 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9155 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0082 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.968 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9297 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.9965 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.9967 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.958 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.9968 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.958 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9091 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9975 -DE/DX = 0.0 ! ! A14 A(10,9,12) 108.9975 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9645 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0135 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9213 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9212 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0059 -DE/DX = 0.0 ! ! A20 A(14,13,16) 108.988 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9156 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0082 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9297 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.968 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4369 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.5121 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4628 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4665 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4369 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.5121 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0055 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9963 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9264 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9948 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.007 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.063 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.982 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0163 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9138 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0157 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0105 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9634 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.964 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0098 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0163 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9742 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9997 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9735 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0196 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9997 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0201 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9779 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9978 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9823 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9828 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9973 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9774 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9159 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.016 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9858 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9033 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9715 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0268 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0735 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9946 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047835 1.477258 1.483207 2 1 0 1.045491 1.481478 1.489843 3 1 0 -0.407616 2.509654 1.491934 4 1 0 -0.407382 0.967257 2.380966 5 6 0 -0.048371 -1.091421 0.000002 6 1 0 -0.408178 -1.614585 0.890120 7 1 0 -0.408185 -1.614589 -0.890111 8 1 0 1.044907 -1.099550 -0.000002 9 6 0 -2.470974 0.620914 -0.000002 10 1 0 -2.844574 1.648429 0.000002 11 1 0 -2.843353 0.106819 -0.890176 12 1 0 -2.843355 0.106811 0.890168 13 6 0 -0.047832 1.477257 -1.483207 14 1 0 1.045493 1.481640 -1.489748 15 1 0 -0.407223 0.967144 -2.380966 16 1 0 -0.407768 2.509597 -1.492030 17 15 0 -0.654356 0.621439 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093353 0.000000 3 H 1.093325 1.780075 0.000000 4 H 1.093320 1.780270 1.780272 0.000000 5 C 2.966144 3.167960 3.914416 3.167969 0.000000 6 H 3.168769 3.472525 4.167916 2.981363 1.093377 7 H 3.914334 4.166892 4.762721 4.167238 1.093377 8 H 3.167639 2.980159 4.166779 3.471288 1.093308 9 C 2.967295 3.914809 3.170276 3.169759 2.966664 10 H 3.170323 4.168945 2.984348 3.474607 3.914783 11 H 3.914841 4.762068 4.169038 4.168295 3.168615 12 H 3.169346 4.168026 3.473988 2.982752 3.168610 13 C 2.966413 3.167712 3.169660 3.914231 2.966144 14 H 3.167624 2.979591 3.472573 4.166277 3.168049 15 H 3.914231 4.166303 4.168775 4.761932 3.167881 16 H 3.169749 3.472831 2.983963 4.168802 3.914416 17 P 1.816645 2.418425 2.419112 2.418592 1.816894 6 7 8 9 10 6 H 0.000000 7 H 1.780231 0.000000 8 H 1.780178 1.780178 0.000000 9 C 3.169370 3.169364 3.914258 0.000000 10 H 4.168405 4.168402 4.762294 1.093326 0.000000 11 H 3.473150 2.982162 4.167290 1.093330 1.780163 12 H 2.982163 3.473135 4.167288 1.093330 1.780163 13 C 3.914334 3.168774 3.167634 2.967294 3.170327 14 H 4.166959 3.472662 2.980250 3.914810 4.168908 15 H 4.167173 2.981275 3.471152 3.169847 3.474742 16 H 4.762721 4.167879 4.166816 3.170187 2.984257 17 P 2.419239 2.419239 2.418532 1.816618 2.419042 11 12 13 14 15 11 H 0.000000 12 H 1.780344 0.000000 13 C 3.169341 3.914840 0.000000 14 H 4.168063 4.762068 1.093354 0.000000 15 H 2.982841 4.168360 1.093320 1.780270 0.000000 16 H 3.473852 4.168972 1.093325 1.780076 1.780272 17 P 2.418462 2.418461 1.816645 2.418426 2.418591 16 17 16 H 0.000000 17 P 2.419111 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): 3.3088088 3.3075684 3.3071168 ********************************************************************** 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 -0.11000 -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 -- 1.50615 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 5.135820 0.377477 0.377522 0.377507 -0.032245 -0.001789 2 H 0.377477 0.484106 -0.016385 -0.016371 -0.001799 -0.000137 3 H 0.377522 -0.016385 0.484018 -0.016362 0.001666 0.000006 4 H 0.377507 -0.016371 -0.016362 0.484080 -0.001794 0.000786 5 C -0.032245 -0.001799 0.001666 -0.001794 5.135911 0.377497 6 H -0.001789 -0.000137 0.000006 0.000786 0.377497 0.484081 7 H 0.001666 0.000006 -0.000029 0.000006 0.377497 -0.016374 8 H -0.001797 0.000786 0.000006 -0.000138 0.377486 -0.016379 9 C -0.032191 0.001665 -0.001786 -0.001788 -0.032229 -0.001787 10 H -0.001785 0.000006 0.000781 -0.000137 0.001664 0.000006 11 H 0.001664 -0.000029 0.000006 0.000005 -0.001795 -0.000137 12 H -0.001791 0.000006 -0.000137 0.000782 -0.001794 0.000783 13 C -0.032249 -0.001801 -0.001782 0.001667 -0.032245 0.001666 14 H -0.001802 0.000787 -0.000137 0.000006 -0.001798 0.000006 15 H 0.001667 0.000006 0.000006 -0.000029 -0.001794 0.000006 16 H -0.001781 -0.000137 0.000782 0.000006 0.001666 -0.000029 17 P 0.345259 -0.021392 -0.021424 -0.021436 0.345317 -0.021416 7 8 9 10 11 12 1 C 0.001666 -0.001797 -0.032191 -0.001785 0.001664 -0.001791 2 H 0.000006 0.000786 0.001665 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001786 0.000781 0.000006 -0.000137 4 H 0.000006 -0.000138 -0.001788 -0.000137 0.000005 0.000782 5 C 0.377497 0.377486 -0.032229 0.001664 -0.001795 -0.001794 6 H -0.016374 -0.016379 -0.001787 0.000006 -0.000137 0.000783 7 H 0.484081 -0.016379 -0.001787 0.000006 0.000783 -0.000137 8 H -0.016379 0.484147 0.001666 -0.000029 0.000006 0.000006 9 C -0.001787 0.001666 5.135753 0.377503 0.377506 0.377505 10 H 0.000006 -0.000029 0.377503 0.484017 -0.016377 -0.016377 11 H 0.000783 0.000006 0.377506 -0.016377 0.484058 -0.016363 12 H -0.000137 0.000006 0.377505 -0.016377 -0.016363 0.484059 13 C -0.001789 -0.001797 -0.032191 -0.001785 -0.001791 0.001664 14 H -0.000137 0.000786 0.001665 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001788 -0.000137 0.000782 0.000005 16 H 0.000006 0.000006 -0.001786 0.000781 -0.000137 0.000006 17 P -0.021416 -0.021412 0.345203 -0.021405 -0.021422 -0.021421 13 14 15 16 17 1 C -0.032249 -0.001802 0.001667 -0.001781 0.345259 2 H -0.001801 0.000787 0.000006 -0.000137 -0.021392 3 H -0.001782 -0.000137 0.000006 0.000782 -0.021424 4 H 0.001667 0.000006 -0.000029 0.000006 -0.021436 5 C -0.032245 -0.001798 -0.001794 0.001666 0.345317 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021416 7 H -0.001789 -0.000137 0.000786 0.000006 -0.021416 8 H -0.001797 0.000786 -0.000138 0.000006 -0.021412 9 C -0.032191 0.001665 -0.001788 -0.001786 0.345203 10 H -0.001785 0.000006 -0.000137 0.000781 -0.021405 11 H -0.001791 0.000006 0.000782 -0.000137 -0.021422 12 H 0.001664 -0.000029 0.000005 0.000006 -0.021421 13 C 5.135820 0.377477 0.377507 0.377522 0.345259 14 H 0.377477 0.484106 -0.016371 -0.016385 -0.021392 15 H 0.377507 -0.016371 0.484080 -0.016362 -0.021436 16 H 0.377522 -0.016385 -0.016362 0.484018 -0.021424 17 P 0.345259 -0.021392 -0.021436 -0.021424 13.149991 Mulliken atomic charges: 1 1 C -0.511150 2 H 0.193208 3 H 0.193251 4 H 0.193211 5 C -0.511211 6 H 0.193213 7 H 0.193213 8 H 0.193175 9 C -0.511132 10 H 0.193264 11 H 0.193235 12 H 0.193235 13 C -0.511150 14 H 0.193209 15 H 0.193211 16 H 0.193251 17 P 0.725967 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068520 5 C 0.068390 9 C 0.068602 13 C 0.068520 17 P 0.725967 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 748.5109 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1417 Y= 2.9843 Z= 0.0000 Tot= 4.3331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2025 YY= -29.4091 ZZ= -31.2628 XY= -1.9494 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7556 YY= 0.5490 ZZ= -1.3047 XY= -1.9494 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.6539 YYY= -58.7217 ZZZ= 0.0000 XYY= 20.3830 XXY= -18.1320 XXZ= 0.0002 XZZ= 21.5932 YZZ= -17.7906 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.4590 YYYY= -310.6631 ZZZZ= -235.0567 XXXY= 35.7659 XXXZ= 0.0001 YYYX= 34.9480 YYYZ= -0.0005 ZZZX= -0.0007 ZZZY= 0.0005 XXYY= -108.4472 XXZZ= -97.2039 YYZZ= -88.3634 XXYZ= -0.0003 YYXZ= 0.0005 ZZXY= 17.9208 N-N= 2.626382401431D+02 E-N=-1.693492055137D+03 KE= 4.978516006384D+02 1\1\GINC-CX1-15-37-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27 -Feb-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\Phosphon ium Optimisation\\1,1\C,-0.0478346518,1.4772584075,1.4832066271\H,1.04 54905109,1.4814784665,1.4898434417\H,-0.4076162584,2.5096536527,1.4919 335494\H,-0.4073817185,0.9672566044,2.3809660395\C,-0.0483711929,-1.09 14205728,0.0000019671\H,-0.4081775629,-1.6145849763,0.8901203447\H,-0. 4081850261,-1.6145893294,-0.890110791\H,1.044906789,-1.0995502754,-0.0 000023692\C,-2.4709739582,0.6209144877,-0.0000020083\H,-2.8445737249,1 .648428923,0.0000015683\H,-2.8433533136,0.1068185838,-0.8901764318\H,- 2.8433547499,0.1068114414,0.8901676255\C,-0.0478318382,1.4772565375,-1 .4832065546\H,1.0454933138,1.4816404858,-1.4897477736\H,-0.4072233033, 0.9671444146,-2.3809655764\H,-0.4077682588,2.5095969623,-1.4920295927\ P,-0.6543558165,0.6214386166,0.0000000144\\Version=EM64L-G09RevC.01\HF =-500.827003\RMSD=1.857e-09\RMSF=2.566e-05\Dipole=-0.0004071,0.0004036 ,0.\Quadrupole=0.5617714,0.4082041,-0.9699756,-1.4493426,0.0000013,-0. 0000008\PG=C01 [X(C4H12P1)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 9 minutes 26.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 13:34:17 2013.