Entering Link 1 = C:\G09W\l1.exe PID= 4768. 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: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\PCH34_opt.chk ----------------------------------------- # opt rb3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- P(CH3)4+ optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.30236 0.40172 1.2574 H -2.65741 1.4111 1.25643 H -2.66063 -0.10154 2.13105 H -1.23236 0.40002 1.25838 C -4.3557 -0.32421 0. H -4.71235 0.6846 0.00038 H -4.71237 -0.82829 -0.87384 H -4.71237 -0.82894 0.87346 C -2.30238 -1.77616 0. H -2.65926 -2.28064 -0.87352 H -1.23238 -1.77618 -0.00025 H -2.65885 -2.28049 0.87378 C -2.30236 0.40172 -1.2574 H -1.23236 0.40188 -1.25731 H -2.65887 -0.10279 -2.13106 H -2.65917 1.41048 -1.2575 P -2.8157 -0.32423 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9856 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0144 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0144 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9856 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9856 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9856 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0144 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9856 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302357 0.401724 1.257405 2 1 0 -2.657414 1.411097 1.256427 3 1 0 -2.660626 -0.101544 2.131055 4 1 0 -1.232359 0.400018 1.258384 5 6 0 -4.355700 -0.324213 0.000000 6 1 0 -4.712354 0.684597 0.000377 7 1 0 -4.712372 -0.828285 -0.873840 8 1 0 -4.712373 -0.828938 0.873463 9 6 0 -2.302384 -1.776164 0.000000 10 1 0 -2.659265 -2.280636 -0.873524 11 1 0 -1.232384 -1.776177 -0.000254 12 1 0 -2.658849 -2.280490 0.873778 13 6 0 -2.302357 0.401724 -1.257405 14 1 0 -1.232357 0.401882 -1.257306 15 1 0 -2.658869 -0.102789 -2.131056 16 1 0 -2.659173 1.410477 -1.257504 17 15 0 -2.815700 -0.324232 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 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514810 10 H 3.444314 4.262111 3.711595 3.710390 2.732861 11 H 2.733094 3.710617 3.063780 2.513959 3.444314 12 H 2.732860 3.711366 2.515661 3.060705 2.733095 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 3.444314 15 H 3.444314 3.710377 4.262111 3.711610 2.733068 16 H 2.733069 2.513932 3.710599 3.063742 2.732887 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 3.444314 2.733151 2.732805 0.000000 10 H 3.710995 2.514870 3.061804 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062682 2.514749 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514809 2.733094 14 H 3.711074 3.710911 4.262112 2.733068 3.062557 15 H 3.062642 2.514719 3.710970 2.732886 2.514837 16 H 2.514899 3.061843 3.711015 3.444314 3.711032 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 2.514780 3.710999 1.070000 0.000000 15 H 3.061928 3.710985 1.070000 1.747303 0.000000 16 H 3.710953 4.262112 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894939 -0.202578 -1.236789 2 1 0 -1.696438 0.506018 -1.216995 3 1 0 -0.314511 -0.059837 -2.124273 4 1 0 -1.295677 -1.194666 -1.228425 5 6 0 0.578988 1.426951 -0.013498 6 1 0 -0.221420 2.136816 0.004915 7 1 0 1.200499 1.567826 0.846024 8 1 0 1.160170 1.567666 -0.900813 9 6 0 1.151976 -1.021674 -0.027044 10 1 0 1.773928 -0.880757 0.832153 11 1 0 0.749698 -2.013127 -0.017411 12 1 0 1.732702 -0.881003 -0.914664 13 6 0 -0.836025 -0.202699 1.277331 14 1 0 -1.238470 -1.194088 1.286615 15 1 0 -0.214171 -0.062139 2.136657 16 1 0 -1.636309 0.507293 1.296218 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684108 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471191321 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625351457 A.U. after 11 cycles Convg = 0.3224D-08 -V/T = 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26878 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92660 -4.92660 -4.92660 -1.09643 Alpha occ. eigenvalues -- -0.93470 -0.93470 -0.93468 -0.73056 -0.68490 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63862 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55762 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07836 -0.07835 -0.07835 -0.04976 Alpha virt. eigenvalues -- -0.04975 -0.03226 -0.03225 -0.03225 0.03895 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04891 Alpha virt. eigenvalues -- 0.14086 0.21230 0.21230 0.21231 0.27820 Alpha virt. eigenvalues -- 0.27822 0.34496 0.42844 0.42845 0.42846 Alpha virt. eigenvalues -- 0.49730 0.49731 0.49731 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63199 0.63200 0.63201 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69103 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79609 Alpha virt. eigenvalues -- 0.79610 1.08406 1.08407 1.08408 1.15483 Alpha virt. eigenvalues -- 1.23948 1.23950 1.23955 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25956 1.41670 1.41670 1.64621 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83552 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89004 1.89005 1.89005 1.93952 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 2.50144 2.50146 2.52014 2.68216 Alpha virt. eigenvalues -- 2.68216 2.69661 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77095 2.77096 3.00675 3.09277 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26424 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36259 3.36259 3.45619 Alpha virt. eigenvalues -- 4.37817 4.37818 4.37819 4.39349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121780 0.380886 0.380905 0.380899 -0.075331 -0.007332 2 H 0.380886 0.474694 -0.010421 -0.010423 -0.007334 0.000899 3 H 0.380905 -0.010421 0.474706 -0.010418 -0.007338 -0.000404 4 H 0.380899 -0.010423 -0.010418 0.474712 0.005104 0.000108 5 C -0.075331 -0.007334 -0.007338 0.005104 5.121814 0.380885 6 H -0.007332 0.000899 -0.000404 0.000108 0.380885 0.474690 7 H 0.005104 0.000107 0.000109 -0.000137 0.380895 -0.010420 8 H -0.007337 -0.000398 0.000904 0.000108 0.380911 -0.010419 9 C -0.075262 0.005103 -0.007331 -0.007342 -0.075317 0.005104 10 H 0.005103 -0.000137 0.000107 0.000109 -0.007333 0.000108 11 H -0.007343 0.000108 -0.000398 0.000903 0.005104 -0.000137 12 H -0.007332 0.000108 0.000899 -0.000404 -0.007336 0.000108 13 C -0.075336 -0.007343 0.005104 -0.007328 -0.075332 -0.007336 14 H -0.007327 -0.000404 0.000108 0.000899 0.005104 0.000108 15 H 0.005105 0.000109 -0.000137 0.000107 -0.007338 -0.000400 16 H -0.007343 0.000905 0.000108 -0.000399 -0.007336 0.000901 17 P 0.422738 -0.024348 -0.024398 -0.024393 0.422747 -0.024365 7 8 9 10 11 12 1 C 0.005104 -0.007337 -0.075262 0.005103 -0.007343 -0.007332 2 H 0.000107 -0.000398 0.005103 -0.000137 0.000108 0.000108 3 H 0.000109 0.000904 -0.007331 0.000107 -0.000398 0.000899 4 H -0.000137 0.000108 -0.007342 0.000109 0.000903 -0.000404 5 C 0.380895 0.380911 -0.075317 -0.007333 0.005104 -0.007336 6 H -0.010420 -0.010419 0.005104 0.000108 -0.000137 0.000108 7 H 0.474698 -0.010419 -0.007340 0.000901 0.000108 -0.000400 8 H -0.010419 0.474708 -0.007333 -0.000402 0.000108 0.000902 9 C -0.007340 -0.007333 5.121631 0.380899 0.380917 0.380897 10 H 0.000901 -0.000402 0.380899 0.474729 -0.010421 -0.010429 11 H 0.000108 0.000108 0.380917 -0.010421 0.474732 -0.010424 12 H -0.000400 0.000902 0.380897 -0.010429 -0.010424 0.474757 13 C -0.007330 0.005105 -0.075300 -0.007345 -0.007334 0.005104 14 H 0.000108 -0.000137 -0.007336 -0.000401 0.000901 0.000108 15 H 0.000902 0.000108 -0.007330 0.000902 -0.000402 0.000108 16 H -0.000402 0.000108 0.005104 0.000108 0.000108 -0.000137 17 P -0.024377 -0.024401 0.422708 -0.024361 -0.024401 -0.024389 13 14 15 16 17 1 C -0.075336 -0.007327 0.005105 -0.007343 0.422738 2 H -0.007343 -0.000404 0.000109 0.000905 -0.024348 3 H 0.005104 0.000108 -0.000137 0.000108 -0.024398 4 H -0.007328 0.000899 0.000107 -0.000399 -0.024393 5 C -0.075332 0.005104 -0.007338 -0.007336 0.422747 6 H -0.007336 0.000108 -0.000400 0.000901 -0.024365 7 H -0.007330 0.000108 0.000902 -0.000402 -0.024377 8 H 0.005105 -0.000137 0.000108 0.000108 -0.024401 9 C -0.075300 -0.007336 -0.007330 0.005104 0.422708 10 H -0.007345 -0.000401 0.000902 0.000108 -0.024361 11 H -0.007334 0.000901 -0.000402 0.000108 -0.024401 12 H 0.005104 0.000108 0.000108 -0.000137 -0.024389 13 C 5.121901 0.380885 0.380899 0.380895 0.422746 14 H 0.380885 0.474689 -0.010419 -0.010417 -0.024381 15 H 0.380899 -0.010419 0.474692 -0.010416 -0.024399 16 H 0.380895 -0.010417 -0.010416 0.474657 -0.024357 17 P 0.422746 -0.024381 -0.024399 -0.024357 13.246041 Mulliken atomic charges: 1 1 C -0.432577 2 H 0.197889 3 H 0.197896 4 H 0.197893 5 C -0.432569 6 H 0.197902 7 H 0.197892 8 H 0.197885 9 C -0.432472 10 H 0.197860 11 H 0.197871 12 H 0.197861 13 C -0.432654 14 H 0.197911 15 H 0.197908 16 H 0.197913 17 P 0.355589 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161101 5 C 0.161110 9 C 0.161121 13 C 0.161079 17 P 0.355589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0003 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8599 ZZ= -31.8598 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0001 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1790 YYY= -0.7648 ZZZ= -0.0797 XYY= -0.9636 XXY= 0.4962 XXZ= 0.0588 XZZ= 1.1411 YZZ= 0.2699 YYZ= 0.0218 XYZ= -0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.8933 YYYY= -186.0242 ZZZZ= -186.6503 XXXY= -2.6895 XXXZ= 0.2513 YYYX= 1.2327 YYYZ= -0.0225 ZZZX= -0.1276 ZZZY= -0.1094 XXYY= -61.0092 XXZZ= -60.3819 YYZZ= -66.2509 XXYZ= 0.1314 YYXZ= -0.1241 ZZXY= 1.4577 N-N= 3.004471191321D+02 E-N=-1.770961496256D+03 KE= 5.008178046880D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064736401 0.091642169 0.158631677 2 1 -0.001248575 0.017701778 0.008241152 3 1 -0.001221546 -0.001770987 0.019482339 4 1 0.017144793 0.004767704 0.008239229 5 6 -0.194290204 -0.000035401 -0.000015009 6 1 -0.014665374 0.012968133 0.000016597 7 1 -0.014665547 -0.006437276 -0.011238748 8 1 -0.014655541 -0.006467923 0.011242863 9 6 0.064752058 -0.183376231 -0.000031177 10 1 -0.001231590 -0.015872764 -0.011234675 11 1 0.017093583 -0.009490450 -0.000010117 12 1 -0.001252255 -0.015864495 0.011235341 13 6 0.064735403 0.091587267 -0.158539983 14 1 0.017153428 0.004781918 -0.008247992 15 1 -0.001232594 -0.001766315 -0.019495411 16 1 -0.001226369 0.017751009 -0.008321221 17 15 0.000073930 -0.000118135 0.000045133 ------------------------------------------------------------------- Cartesian Forces: Max 0.194290204 RMS 0.055241553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.238334745 RMS 0.053287653 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=-2.60692633D-01 EMin= 4.60355370D-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)= 0.07364275 RMS(Int)= 0.00007476 Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00004432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004432 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 2.03690 R2 2.02201 0.01715 0.00000 0.01493 0.01493 2.03694 R3 2.02201 0.01714 0.00000 0.01493 0.01493 2.03694 R4 2.91018 0.23831 0.00000 0.14453 0.14453 3.05471 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01710 0.00000 0.01489 0.01489 2.03690 R7 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R8 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R9 2.02201 0.01706 0.00000 0.01486 0.01486 2.03687 R10 2.02201 0.01709 0.00000 0.01489 0.01489 2.03689 R11 2.02201 0.01707 0.00000 0.01487 0.01487 2.03687 R12 2.91018 0.23821 0.00000 0.14447 0.14447 3.05465 R13 2.02201 0.01715 0.00000 0.01494 0.01494 2.03695 R14 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R15 2.02201 0.01714 0.00000 0.01493 0.01493 2.03694 R16 2.91018 0.23833 0.00000 0.14455 0.14455 3.05472 A1 1.91063 -0.00960 0.00000 -0.01258 -0.01266 1.89797 A2 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A3 1.91063 0.00960 0.00000 0.01258 0.01249 1.92313 A4 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A6 1.91063 0.00964 0.00000 0.01263 0.01255 1.92318 A7 1.91063 -0.00962 0.00000 -0.01261 -0.01269 1.89795 A8 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A9 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A10 1.91063 -0.00959 0.00000 -0.01256 -0.01264 1.89799 A11 1.91063 0.00962 0.00000 0.01261 0.01252 1.92316 A12 1.91063 0.00960 0.00000 0.01258 0.01249 1.92313 A13 1.91063 -0.00956 0.00000 -0.01253 -0.01261 1.89802 A14 1.91063 -0.00948 0.00000 -0.01243 -0.01251 1.89813 A15 1.91063 0.00950 0.00000 0.01244 0.01236 1.92299 A16 1.91063 -0.00954 0.00000 -0.01251 -0.01259 1.89805 A17 1.91063 0.00963 0.00000 0.01262 0.01254 1.92317 A18 1.91063 0.00946 0.00000 0.01240 0.01232 1.92295 A19 1.91063 -0.00962 0.00000 -0.01261 -0.01269 1.89795 A20 1.91063 -0.00966 0.00000 -0.01265 -0.01274 1.89790 A21 1.91063 0.00964 0.00000 0.01263 0.01254 1.92318 A22 1.91063 -0.00965 0.00000 -0.01265 -0.01273 1.89790 A23 1.91063 0.00957 0.00000 0.01253 0.01245 1.92308 A24 1.91063 0.00973 0.00000 0.01275 0.01267 1.92330 A25 1.91063 -0.00004 0.00000 -0.00005 -0.00005 1.91058 A26 1.91063 0.00003 0.00000 0.00005 0.00005 1.91068 A27 1.91063 0.00003 0.00000 0.00004 0.00004 1.91068 A28 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 -0.00002 0.00000 -0.00002 -0.00002 1.91061 D1 -1.04914 0.00003 0.00000 0.00006 0.00006 -1.04908 D2 3.13965 0.00005 0.00000 0.00008 0.00008 3.13974 D3 1.04526 0.00003 0.00000 0.00006 0.00006 1.04531 D4 1.04526 0.00002 0.00000 0.00004 0.00004 1.04530 D5 -1.04914 0.00004 0.00000 0.00007 0.00007 -1.04907 D6 3.13965 0.00002 0.00000 0.00004 0.00004 3.13969 D7 3.13965 0.00002 0.00000 0.00004 0.00004 3.13969 D8 1.04526 0.00003 0.00000 0.00006 0.00006 1.04532 D9 -1.04914 0.00002 0.00000 0.00004 0.00004 -1.04910 D10 1.04682 -0.00001 0.00000 -0.00001 -0.00001 1.04681 D11 3.14122 0.00001 0.00000 0.00001 0.00001 3.14123 D12 -1.04757 -0.00002 0.00000 -0.00003 -0.00004 -1.04761 D13 3.14122 -0.00001 0.00000 -0.00002 -0.00002 3.14120 D14 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D15 1.04682 -0.00003 0.00000 -0.00005 -0.00005 1.04677 D16 -1.04757 0.00001 0.00000 0.00002 0.00002 -1.04755 D17 1.04682 0.00002 0.00000 0.00003 0.00003 1.04686 D18 3.14122 -0.00001 0.00000 -0.00001 -0.00001 3.14121 D19 3.14134 -0.00002 0.00000 -0.00004 -0.00004 3.14130 D20 1.04695 0.00001 0.00000 0.00001 0.00001 1.04695 D21 -1.04745 0.00002 0.00000 0.00003 0.00003 -1.04742 D22 -1.04745 -0.00002 0.00000 -0.00003 -0.00003 -1.04748 D23 3.14134 0.00001 0.00000 0.00001 0.00001 3.14135 D24 1.04695 0.00002 0.00000 0.00004 0.00004 1.04698 D25 1.04695 -0.00002 0.00000 -0.00003 -0.00003 1.04692 D26 -1.04745 0.00001 0.00000 0.00002 0.00002 -1.04743 D27 3.14134 0.00003 0.00000 0.00004 0.00004 3.14139 D28 1.04700 0.00003 0.00000 0.00004 0.00004 1.04704 D29 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D30 -1.04739 -0.00002 0.00000 -0.00004 -0.00004 -1.04743 D31 3.14140 0.00001 0.00000 0.00000 0.00000 3.14140 D32 -1.04739 -0.00002 0.00000 -0.00003 -0.00003 -1.04742 D33 1.04700 -0.00004 0.00000 -0.00007 -0.00007 1.04693 D34 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D35 1.04700 -0.00002 0.00000 -0.00004 -0.00004 1.04696 D36 3.14140 -0.00005 0.00000 -0.00008 -0.00008 3.14132 Item Value Threshold Converged? Maximum Force 0.238335 0.000450 NO RMS Force 0.053288 0.000300 NO Maximum Displacement 0.173414 0.001800 NO RMS Displacement 0.073649 0.001200 NO Predicted change in Energy=-1.158261D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276890 0.437768 1.319891 2 1 0 -2.628276 1.456712 1.330601 3 1 0 -2.631407 -0.060262 2.207674 4 1 0 -1.199077 0.442888 1.332600 5 6 0 -4.432134 -0.324243 0.000035 6 1 0 -4.804098 0.687430 0.000438 7 1 0 -4.804139 -0.829713 -0.876286 8 1 0 -4.804087 -0.830400 0.875988 9 6 0 -2.276884 -1.848265 -0.000033 10 1 0 -2.630092 -2.367477 -0.876077 11 1 0 -1.199091 -1.861810 -0.000291 12 1 0 -2.629696 -2.367347 0.876251 13 6 0 -2.276845 0.437751 -1.319862 14 1 0 -1.199025 0.444675 -1.331487 15 1 0 -2.629621 -0.061539 -2.207638 16 1 0 -2.629871 1.456131 -1.331817 17 15 0 -2.815662 -0.324247 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077884 0.000000 3 H 1.077902 1.752277 0.000000 4 H 1.077900 1.752271 1.752280 0.000000 5 C 2.639651 2.862884 2.861114 3.580066 0.000000 6 H 2.861830 2.663706 3.186145 3.851056 1.077887 7 H 3.580041 3.851294 3.850146 4.415333 1.077881 8 H 2.862171 3.189311 2.662149 3.850435 1.077886 9 C 2.639725 3.580075 2.862973 2.861286 2.639649 10 H 3.580003 4.415183 3.851332 3.850221 2.861771 11 H 2.862270 3.850510 3.189391 2.662373 3.580039 12 H 2.861811 3.850956 2.663707 3.186274 2.861960 13 C 2.639753 2.861248 3.580117 2.863069 2.639703 14 H 2.862105 3.186485 3.851277 2.664087 3.580109 15 H 3.580110 3.850223 4.415312 3.851517 2.862146 16 H 2.862379 2.662418 3.850642 3.189506 2.862117 17 P 1.616483 2.231006 2.231008 2.231060 1.616471 6 7 8 9 10 6 H 0.000000 7 H 1.752246 0.000000 8 H 1.752255 1.752274 0.000000 9 C 3.580023 2.862217 2.861856 0.000000 10 H 3.850589 2.662930 3.187254 1.077863 0.000000 11 H 4.415280 3.850839 3.850671 1.077878 1.752273 12 H 3.850551 3.188089 2.662740 1.077867 1.752328 13 C 2.862262 2.861895 3.580072 2.639663 2.861998 14 H 3.850910 3.850730 4.415341 2.862189 3.188032 15 H 3.188244 2.662915 3.850740 2.861876 2.662781 16 H 2.663282 3.187481 3.850954 3.580124 3.850672 17 P 2.231002 2.231017 2.230998 1.616451 2.230865 11 12 13 14 15 11 H 0.000000 12 H 1.752291 0.000000 13 C 2.861958 3.579943 0.000000 14 H 2.663072 3.850766 1.077905 0.000000 15 H 3.187439 3.850600 1.077909 1.752284 0.000000 16 H 3.850821 4.415264 1.077900 1.752246 1.752251 17 P 2.231009 2.230837 1.616490 2.231066 2.230998 16 17 16 H 0.000000 17 P 2.231152 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172598 -1.091917 -0.213974 2 1 0 -1.399279 -1.581944 0.718937 3 1 0 -2.065909 -0.611704 -0.579029 4 1 0 -0.862139 -1.835864 -0.929535 5 6 0 -0.484539 1.107674 1.072934 6 1 0 -0.706827 0.638337 2.017471 7 1 0 0.289663 1.842096 1.224792 8 1 0 -1.370978 1.607241 0.717269 9 6 0 0.327869 0.721711 -1.408754 10 1 0 1.108942 1.453052 -1.278930 11 1 0 0.652648 -0.007119 -2.133422 12 1 0 -0.551736 1.217369 -1.786134 13 6 0 1.329264 -0.737446 0.549788 14 1 0 1.662591 -1.479421 -0.157492 15 1 0 2.119412 -0.019086 0.696460 16 1 0 1.123634 -1.222902 1.489956 17 15 0 0.000000 -0.000013 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0841419 4.0839607 4.0838925 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4800662993 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737361250 A.U. after 12 cycles Convg = 0.3764D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037295281 0.052741571 0.091353508 2 1 -0.001321759 0.011647760 0.004594955 3 1 -0.001277516 -0.001822114 0.012425382 4 1 0.011368873 0.002636840 0.004656277 5 6 -0.111715733 -0.000002155 -0.000035740 6 1 -0.008943037 0.008981566 -0.000021473 7 1 -0.008943807 -0.004456134 -0.007804407 8 1 -0.008829461 -0.004491693 0.007777037 9 6 0.037195130 -0.105393884 -0.000033332 10 1 -0.001229342 -0.009878053 -0.007757583 11 1 0.011476331 -0.005359524 0.000012256 12 1 -0.001301992 -0.009875117 0.007798323 13 6 0.037285299 0.052657489 -0.091200406 14 1 0.011432734 0.002692911 -0.004693626 15 1 -0.001242451 -0.001780144 -0.012469728 16 1 -0.001311562 0.011631597 -0.004659001 17 15 0.000063014 0.000069084 0.000057557 ------------------------------------------------------------------- Cartesian Forces: Max 0.111715733 RMS 0.031895904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138432037 RMS 0.031015432 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)= 0.10800637 RMS(Int)= 0.01971129 Iteration 2 RMS(Cart)= 0.03939354 RMS(Int)= 0.00024820 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03690 0.01148 0.02980 0.00000 0.02980 2.06670 R2 2.03694 0.01149 0.02987 0.00000 0.02987 2.06681 R3 2.03694 0.01145 0.02986 0.00000 0.02986 2.06679 R4 3.05471 0.13838 0.28906 0.00000 0.28906 3.34378 R5 2.03691 0.01152 0.02981 0.00000 0.02981 2.06672 R6 2.03690 0.01151 0.02978 0.00000 0.02978 2.06668 R7 2.03691 0.01148 0.02981 0.00000 0.02981 2.06672 R8 3.05469 0.13843 0.28902 0.00000 0.28902 3.34371 R9 2.03687 0.01147 0.02972 0.00000 0.02972 2.06659 R10 2.03689 0.01154 0.02977 0.00000 0.02977 2.06667 R11 2.03687 0.01152 0.02973 0.00000 0.02973 2.06660 R12 3.05465 0.13842 0.28894 0.00000 0.28894 3.34359 R13 2.03695 0.01149 0.02988 0.00000 0.02988 2.06682 R14 2.03695 0.01151 0.02989 0.00000 0.02989 2.06684 R15 2.03694 0.01147 0.02986 0.00000 0.02986 2.06679 R16 3.05472 0.13841 0.28909 0.00000 0.28909 3.34381 A1 1.89797 -0.00528 -0.02532 0.00000 -0.02577 1.87221 A2 1.89796 -0.00526 -0.02534 0.00000 -0.02578 1.87218 A3 1.92313 0.00510 0.02498 0.00000 0.02451 1.94763 A4 1.89795 -0.00532 -0.02536 0.00000 -0.02580 1.87215 A5 1.92311 0.00519 0.02495 0.00000 0.02448 1.94759 A6 1.92318 0.00516 0.02510 0.00000 0.02462 1.94780 A7 1.89795 -0.00541 -0.02537 0.00000 -0.02582 1.87213 A8 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A9 1.92313 0.00527 0.02499 0.00000 0.02452 1.94765 A10 1.89799 -0.00532 -0.02528 0.00000 -0.02573 1.87227 A11 1.92316 0.00530 0.02505 0.00000 0.02457 1.94773 A12 1.92313 0.00509 0.02498 0.00000 0.02451 1.94763 A13 1.89802 -0.00534 -0.02522 0.00000 -0.02566 1.87237 A14 1.89813 -0.00534 -0.02502 0.00000 -0.02545 1.87268 A15 1.92299 0.00525 0.02472 0.00000 0.02425 1.94724 A16 1.89805 -0.00531 -0.02517 0.00000 -0.02561 1.87244 A17 1.92317 0.00517 0.02508 0.00000 0.02461 1.94779 A18 1.92295 0.00518 0.02463 0.00000 0.02417 1.94712 A19 1.89795 -0.00538 -0.02537 0.00000 -0.02581 1.87213 A20 1.89790 -0.00532 -0.02547 0.00000 -0.02592 1.87197 A21 1.92318 0.00525 0.02509 0.00000 0.02461 1.94779 A22 1.89790 -0.00535 -0.02546 0.00000 -0.02591 1.87199 A23 1.92308 0.00525 0.02490 0.00000 0.02442 1.94750 A24 1.92330 0.00514 0.02533 0.00000 0.02485 1.94815 A25 1.91058 -0.00002 -0.00010 0.00000 -0.00010 1.91049 A26 1.91068 -0.00002 0.00010 0.00000 0.00010 1.91078 A27 1.91068 0.00003 0.00009 0.00000 0.00009 1.91077 A28 1.91061 0.00002 -0.00004 0.00000 -0.00004 1.91057 A29 1.91063 -0.00001 0.00000 0.00000 0.00000 1.91064 A30 1.91061 0.00000 -0.00005 0.00000 -0.00005 1.91056 D1 -1.04908 0.00001 0.00011 0.00000 0.00011 -1.04896 D2 3.13974 0.00001 0.00017 0.00000 0.00017 3.13991 D3 1.04531 0.00000 0.00011 0.00000 0.00011 1.04543 D4 1.04530 0.00002 0.00008 0.00000 0.00008 1.04538 D5 -1.04907 0.00001 0.00013 0.00000 0.00013 -1.04894 D6 3.13969 0.00001 0.00008 0.00000 0.00008 3.13977 D7 3.13969 0.00000 0.00007 0.00000 0.00007 3.13976 D8 1.04532 0.00000 0.00013 0.00000 0.00013 1.04545 D9 -1.04910 -0.00001 0.00007 0.00000 0.00007 -1.04903 D10 1.04681 0.00000 -0.00002 0.00000 -0.00002 1.04679 D11 3.14123 -0.00002 0.00001 0.00000 0.00001 3.14124 D12 -1.04761 -0.00002 -0.00007 0.00000 -0.00007 -1.04768 D13 3.14120 0.00001 -0.00005 0.00000 -0.00005 3.14115 D14 -1.04758 -0.00001 -0.00001 0.00000 -0.00002 -1.04759 D15 1.04677 -0.00001 -0.00010 0.00000 -0.00010 1.04668 D16 -1.04755 0.00002 0.00003 0.00000 0.00003 -1.04752 D17 1.04686 0.00000 0.00006 0.00000 0.00007 1.04692 D18 3.14121 0.00000 -0.00002 0.00000 -0.00002 3.14119 D19 3.14130 0.00000 -0.00008 0.00000 -0.00008 3.14123 D20 1.04695 0.00002 0.00001 0.00000 0.00001 1.04696 D21 -1.04742 0.00002 0.00006 0.00000 0.00006 -1.04736 D22 -1.04748 0.00000 -0.00007 0.00000 -0.00007 -1.04755 D23 3.14135 0.00002 0.00002 0.00000 0.00002 3.14137 D24 1.04698 0.00002 0.00007 0.00000 0.00007 1.04706 D25 1.04692 -0.00001 -0.00005 0.00000 -0.00005 1.04687 D26 -1.04743 0.00001 0.00004 0.00000 0.00004 -1.04739 D27 3.14139 0.00001 0.00009 0.00000 0.00009 3.14148 D28 1.04704 0.00000 0.00007 0.00000 0.00007 1.04711 D29 3.14140 -0.00001 0.00001 0.00000 0.00001 3.14141 D30 -1.04743 0.00001 -0.00007 0.00000 -0.00007 -1.04750 D31 3.14140 0.00001 0.00001 0.00000 0.00000 3.14140 D32 -1.04742 0.00000 -0.00006 0.00000 -0.00006 -1.04748 D33 1.04693 0.00002 -0.00014 0.00000 -0.00014 1.04679 D34 -1.04740 -0.00002 -0.00002 0.00000 -0.00002 -1.04742 D35 1.04696 -0.00003 -0.00008 0.00000 -0.00008 1.04688 D36 3.14132 -0.00001 -0.00016 0.00000 -0.00016 3.14115 Item Value Threshold Converged? Maximum Force 0.138432 0.000450 NO RMS Force 0.031015 0.000300 NO Maximum Displacement 0.346609 0.001800 NO RMS Displacement 0.147221 0.001200 NO Predicted change in Energy=-4.721683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225963 0.509862 1.444871 2 1 0 -2.569818 1.547489 1.479010 3 1 0 -2.572785 0.022587 2.360552 4 1 0 -1.133025 0.528668 1.481096 5 6 0 -4.584992 -0.324300 0.000112 6 1 0 -4.987471 0.692608 0.000568 7 1 0 -4.987556 -0.832321 -0.880745 8 1 0 -4.987398 -0.833078 0.880625 9 6 0 -2.225880 -1.992465 -0.000110 10 1 0 -2.571556 -2.540982 -0.880779 11 1 0 -1.133005 -2.033144 -0.000379 12 1 0 -2.571199 -2.540886 0.880771 13 6 0 -2.225815 0.509804 -1.444781 14 1 0 -1.132857 0.530286 -1.479910 15 1 0 -2.570928 0.021230 -2.360439 16 1 0 -2.571065 1.546966 -1.480506 17 15 0 -2.815578 -0.324273 0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093651 0.000000 3 H 1.093707 1.761378 0.000000 4 H 1.093700 1.761357 1.761383 0.000000 5 C 2.889321 3.122765 3.121056 3.851876 0.000000 6 H 3.121752 2.960010 3.442262 4.132263 1.093660 7 H 3.851797 4.132481 4.131343 4.721017 1.093642 8 H 3.122081 3.445266 2.958497 4.131720 1.093659 9 C 2.889569 3.851930 3.123059 3.121605 2.889322 10 H 3.851717 4.720614 4.132567 4.131655 3.121469 11 H 3.122528 4.132065 3.445721 2.959333 3.851801 12 H 3.121612 4.131913 2.959924 3.442513 3.121567 13 C 2.889652 3.121487 3.852055 3.123348 2.889491 14 H 3.122441 3.443075 4.132832 2.961007 3.852015 15 H 3.852031 4.131687 4.720992 4.133092 3.122186 16 H 3.122901 2.959516 4.132489 3.446154 3.122462 17 P 1.769450 2.398173 2.398179 2.398335 1.769414 6 7 8 9 10 6 H 0.000000 7 H 1.761284 0.000000 8 H 1.761311 1.761371 0.000000 9 C 3.851753 3.122228 3.121835 0.000000 10 H 4.131528 2.959152 3.443221 1.093590 0.000000 11 H 4.720873 4.132141 4.131910 1.093633 1.761372 12 H 4.131418 3.443968 2.958822 1.093600 1.761549 13 C 3.122370 3.121962 3.851907 2.889364 3.121687 14 H 4.132338 4.132119 4.721057 3.122304 3.444053 15 H 3.444530 2.959415 4.132029 3.121727 2.958770 16 H 2.960157 3.443857 4.132580 3.852051 4.131706 17 P 2.398159 2.398206 2.398147 1.769352 2.397747 11 12 13 14 15 11 H 0.000000 12 H 1.761428 0.000000 13 C 3.122037 3.851518 0.000000 14 H 2.959761 4.132038 1.093715 0.000000 15 H 3.443538 4.131571 1.093726 1.761397 0.000000 16 H 4.132310 4.720822 1.093700 1.761273 1.761294 17 P 2.398186 2.397660 1.769470 2.398351 2.398146 16 17 16 H 0.000000 17 P 2.398614 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296893 -1.157561 -0.330459 2 1 0 -1.567716 -1.724781 0.564520 3 1 0 -2.202725 -0.656900 -0.684017 4 1 0 -1.005353 -1.880801 -1.097341 5 6 0 -0.531434 1.141909 1.242653 6 1 0 -0.785333 0.631601 2.176041 7 1 0 0.246224 1.875027 1.474684 8 1 0 -1.417924 1.698263 0.925329 9 6 0 0.394764 0.882569 -1.481881 10 1 0 1.194609 1.609618 -1.315783 11 1 0 0.728526 0.208085 -2.275420 12 1 0 -0.469760 1.432062 -1.864787 13 6 0 1.433551 -0.866846 0.569677 14 1 0 1.792301 -1.584189 -0.173915 15 1 0 2.258810 -0.182030 0.784645 16 1 0 1.228384 -1.425785 1.487105 17 15 0 0.000002 -0.000040 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4487133 3.4482597 3.4480870 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4187821885 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822936459 A.U. after 11 cycles Convg = 0.5836D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008393865 0.011852453 0.020617986 2 1 -0.001387371 0.000134198 -0.002173825 3 1 -0.001361296 -0.001941563 -0.000968479 4 1 0.000585715 -0.001219438 -0.002151269 5 6 -0.025259772 -0.000022609 0.000042845 6 1 0.002153304 0.001399283 -0.000022646 7 1 0.002114143 -0.000680869 -0.001244258 8 1 0.002188945 -0.000700155 0.001198728 9 6 0.008408756 -0.023824705 -0.000010303 10 1 -0.001360751 0.001770999 -0.001197903 11 1 0.000602429 0.002506078 -0.000001955 12 1 -0.001388861 0.001770201 0.001242253 13 6 0.008463275 0.011927745 -0.020698492 14 1 0.000552438 -0.001274867 0.002206194 15 1 -0.001368247 -0.001936105 0.000972066 16 1 -0.001403457 0.000080534 0.002205991 17 15 0.000066885 0.000158819 -0.000016932 ------------------------------------------------------------------- Cartesian Forces: Max 0.025259772 RMS 0.007186776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018847909 RMS 0.004369538 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 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08285 0.08287 0.08311 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 0.16260 0.16448 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 0.41172 0.64821 0.64821 0.64821 RFO step: Lambda=-1.74800958D-03 EMin= 4.60355313D-02 Quartic linear search produced a step of 0.22337. Iteration 1 RMS(Cart)= 0.02496310 RMS(Int)= 0.00013930 Iteration 2 RMS(Cart)= 0.00013200 RMS(Int)= 0.00008710 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.00049 0.00666 -0.00194 0.00471 2.07141 R2 2.06681 0.00049 0.00667 -0.00196 0.00471 2.07152 R3 2.06679 0.00050 0.00667 -0.00190 0.00477 2.07156 R4 3.34378 0.01875 0.06457 0.00846 0.07303 3.41680 R5 2.06672 0.00051 0.00666 -0.00191 0.00475 2.07147 R6 2.06668 0.00054 0.00665 -0.00182 0.00484 2.07152 R7 2.06672 0.00049 0.00666 -0.00196 0.00470 2.07141 R8 3.34371 0.01880 0.06456 0.00854 0.07310 3.41680 R9 2.06659 0.00051 0.00664 -0.00189 0.00475 2.07134 R10 2.06667 0.00051 0.00665 -0.00193 0.00472 2.07138 R11 2.06660 0.00055 0.00664 -0.00178 0.00486 2.07146 R12 3.34359 0.01885 0.06454 0.00862 0.07316 3.41675 R13 2.06682 0.00046 0.00667 -0.00206 0.00461 2.07143 R14 2.06684 0.00048 0.00668 -0.00198 0.00470 2.07154 R15 2.06679 0.00045 0.00667 -0.00207 0.00460 2.07139 R16 3.34381 0.01873 0.06457 0.00842 0.07299 3.41681 A1 1.87221 0.00260 -0.00576 0.02108 0.01517 1.88737 A2 1.87218 0.00259 -0.00576 0.02093 0.01501 1.88719 A3 1.94763 -0.00244 0.00547 -0.01974 -0.01443 1.93320 A4 1.87215 0.00258 -0.00576 0.02104 0.01512 1.88728 A5 1.94759 -0.00241 0.00547 -0.01960 -0.01430 1.93329 A6 1.94780 -0.00238 0.00550 -0.01930 -0.01396 1.93384 A7 1.87213 0.00256 -0.00577 0.02092 0.01499 1.88713 A8 1.87215 0.00262 -0.00576 0.02127 0.01534 1.88750 A9 1.94765 -0.00242 0.00548 -0.01982 -0.01451 1.93314 A10 1.87227 0.00260 -0.00575 0.02121 0.01531 1.88758 A11 1.94773 -0.00236 0.00549 -0.01933 -0.01401 1.93372 A12 1.94763 -0.00246 0.00547 -0.01982 -0.01451 1.93313 A13 1.87237 0.00258 -0.00573 0.02105 0.01516 1.88753 A14 1.87268 0.00257 -0.00568 0.02102 0.01519 1.88786 A15 1.94724 -0.00237 0.00542 -0.01944 -0.01419 1.93306 A16 1.87244 0.00260 -0.00572 0.02114 0.01526 1.88770 A17 1.94779 -0.00244 0.00550 -0.01974 -0.01441 1.93338 A18 1.94712 -0.00241 0.00540 -0.01964 -0.01441 1.93271 A19 1.87213 0.00262 -0.00577 0.02137 0.01545 1.88758 A20 1.87197 0.00266 -0.00579 0.02151 0.01556 1.88753 A21 1.94779 -0.00246 0.00550 -0.02008 -0.01475 1.93303 A22 1.87199 0.00262 -0.00579 0.02128 0.01534 1.88733 A23 1.94750 -0.00239 0.00545 -0.01951 -0.01422 1.93328 A24 1.94815 -0.00249 0.00555 -0.02009 -0.01470 1.93345 A25 1.91049 -0.00001 -0.00002 -0.00014 -0.00016 1.91032 A26 1.91078 -0.00001 0.00002 -0.00006 -0.00003 1.91075 A27 1.91077 0.00001 0.00002 0.00010 0.00012 1.91089 A28 1.91057 0.00000 -0.00001 -0.00005 -0.00006 1.91050 A29 1.91064 0.00000 0.00000 0.00003 0.00003 1.91066 A30 1.91056 0.00001 -0.00001 0.00012 0.00011 1.91067 D1 -1.04896 0.00001 0.00003 0.00023 0.00025 -1.04871 D2 3.13991 0.00002 0.00004 0.00041 0.00045 3.14036 D3 1.04543 0.00000 0.00003 0.00023 0.00026 1.04569 D4 1.04538 0.00000 0.00002 0.00014 0.00016 1.04554 D5 -1.04894 0.00001 0.00003 0.00033 0.00036 -1.04858 D6 3.13977 0.00000 0.00002 0.00015 0.00017 3.13994 D7 3.13976 0.00001 0.00002 0.00031 0.00032 3.14008 D8 1.04545 0.00002 0.00003 0.00049 0.00052 1.04597 D9 -1.04903 0.00001 0.00002 0.00031 0.00033 -1.04870 D10 1.04679 0.00001 0.00000 0.00002 0.00002 1.04681 D11 3.14124 -0.00001 0.00000 -0.00017 -0.00016 3.14107 D12 -1.04768 0.00000 -0.00002 -0.00004 -0.00005 -1.04773 D13 3.14115 0.00000 -0.00001 -0.00015 -0.00016 3.14099 D14 -1.04759 -0.00002 0.00000 -0.00033 -0.00033 -1.04793 D15 1.04668 -0.00001 -0.00002 -0.00020 -0.00022 1.04645 D16 -1.04752 0.00001 0.00001 0.00007 0.00008 -1.04745 D17 1.04692 -0.00001 0.00001 -0.00012 -0.00010 1.04682 D18 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D19 3.14123 -0.00001 -0.00002 -0.00017 -0.00019 3.14104 D20 1.04696 0.00001 0.00000 0.00007 0.00007 1.04703 D21 -1.04736 0.00000 0.00001 0.00000 0.00001 -1.04735 D22 -1.04755 -0.00001 -0.00001 -0.00018 -0.00020 -1.04774 D23 3.14137 0.00001 0.00000 0.00006 0.00006 3.14144 D24 1.04706 0.00000 0.00002 -0.00001 0.00000 1.04706 D25 1.04687 -0.00001 -0.00001 -0.00021 -0.00022 1.04665 D26 -1.04739 0.00000 0.00001 0.00002 0.00003 -1.04736 D27 3.14148 0.00000 0.00002 -0.00005 -0.00003 3.14145 D28 1.04711 -0.00001 0.00002 -0.00011 -0.00009 1.04702 D29 3.14141 -0.00001 0.00000 -0.00020 -0.00020 3.14122 D30 -1.04750 -0.00001 -0.00002 -0.00018 -0.00019 -1.04769 D31 3.14140 0.00001 0.00000 0.00001 0.00001 3.14142 D32 -1.04748 0.00000 -0.00001 -0.00008 -0.00009 -1.04757 D33 1.04679 0.00001 -0.00003 -0.00005 -0.00009 1.04670 D34 -1.04742 0.00000 0.00000 0.00001 0.00001 -1.04742 D35 1.04688 -0.00001 -0.00002 -0.00008 -0.00010 1.04678 D36 3.14115 0.00000 -0.00004 -0.00006 -0.00010 3.14106 Item Value Threshold Converged? Maximum Force 0.018848 0.000450 NO RMS Force 0.004370 0.000300 NO Maximum Displacement 0.072888 0.001800 NO RMS Displacement 0.024863 0.001200 NO Predicted change in Energy=-1.879437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213116 0.528030 1.476354 2 1 0 -2.565640 1.565735 1.497058 3 1 0 -2.568157 0.028801 2.385402 4 1 0 -1.117194 0.539580 1.499316 5 6 0 -4.623563 -0.324260 0.000101 6 1 0 -5.012122 0.700738 0.000651 7 1 0 -5.012834 -0.836036 -0.887711 8 1 0 -5.011986 -0.837061 0.887623 9 6 0 -2.212996 -2.028994 -0.000149 10 1 0 -2.567003 -2.566083 -0.887650 11 1 0 -1.117153 -2.054061 -0.000445 12 1 0 -2.566714 -2.565653 0.887809 13 6 0 -2.212901 0.528021 -1.476519 14 1 0 -1.117022 0.540617 -1.497696 15 1 0 -2.566286 0.027691 -2.385624 16 1 0 -2.566737 1.565243 -1.498396 17 15 0 -2.815468 -0.324256 -0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096145 0.000000 3 H 1.096199 1.775198 0.000000 4 H 1.096223 1.775104 1.775201 0.000000 5 C 2.952283 3.169859 3.168439 3.910049 0.000000 6 H 3.168905 2.995451 3.480159 4.176414 1.096175 7 H 3.909974 4.176647 4.175842 4.771396 1.096201 8 H 3.169188 3.482736 2.994221 4.175969 1.096145 9 C 2.952700 3.909996 3.170412 3.169661 2.952449 10 H 3.909896 4.770614 4.176876 4.176684 3.169118 11 H 3.170057 4.176548 3.483674 2.996040 3.909875 12 H 3.168958 4.176069 2.995660 3.481023 3.168990 13 C 2.952873 3.169138 3.910226 3.171167 2.952640 14 H 3.169630 3.481079 4.176865 2.997012 3.909889 15 H 3.910235 4.176218 4.771026 4.177876 3.169848 16 H 3.170173 2.995454 4.176667 3.484169 3.169581 17 P 1.808094 2.424052 2.424158 2.424595 1.808095 6 7 8 9 10 6 H 0.000000 7 H 1.775066 0.000000 8 H 1.775259 1.775335 0.000000 9 C 3.909801 3.170175 3.169100 0.000000 10 H 4.176099 2.995856 3.481243 1.096104 0.000000 11 H 4.770713 4.176979 4.176060 1.096129 1.775208 12 H 4.175689 3.482463 2.994560 1.096170 1.775459 13 C 3.169779 3.169696 3.909923 2.952626 3.169485 14 H 4.176420 4.176673 4.770586 3.169654 3.482267 15 H 3.482730 2.995891 4.176528 3.169426 2.995261 16 H 2.995733 3.481733 4.176529 3.910041 4.176226 17 P 2.424026 2.424489 2.423996 1.808067 2.423887 11 12 13 14 15 11 H 0.000000 12 H 1.775373 0.000000 13 C 3.169639 3.909738 0.000000 14 H 2.995683 4.176261 1.096156 0.000000 15 H 3.481775 4.176218 1.096213 1.775351 0.000000 16 H 4.176663 4.770564 1.096132 1.775255 1.775173 17 P 2.424149 2.423667 1.808096 2.423932 2.424164 16 17 16 H 0.000000 17 P 2.424231 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347491 -0.691500 -0.987568 2 1 0 -1.602430 -1.700849 -0.644413 3 1 0 -2.245646 -0.067793 -0.910370 4 1 0 -1.064047 -0.752104 -2.044778 5 6 0 -0.506277 0.085772 1.733495 6 1 0 -0.750467 -0.911754 2.116786 7 1 0 0.296365 0.502142 2.353219 8 1 0 -1.391522 0.721862 1.848665 9 6 0 0.393134 1.661209 -0.595884 10 1 0 1.208685 2.101036 -0.010330 11 1 0 0.703492 1.634040 -1.646808 12 1 0 -0.479669 2.319357 -0.514367 13 6 0 1.460614 -1.055335 -0.149932 14 1 0 1.785882 -1.122411 -1.194565 15 1 0 2.292044 -0.654636 0.441546 16 1 0 1.245863 -2.069388 0.206558 17 15 0 0.000104 -0.000025 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3254475 3.3249573 3.3246906 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1391729077 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826589633 A.U. after 12 cycles Convg = 0.2937D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002828180 0.003925322 0.006838378 2 1 -0.000296181 -0.001721030 -0.001460668 3 1 -0.000261889 -0.000394617 -0.002241450 4 1 -0.001579673 -0.000849300 -0.001512995 5 6 -0.008285465 0.000033538 -0.000037162 6 1 0.002080343 -0.000920777 0.000030090 7 1 0.002141018 0.000423030 0.000815884 8 1 0.002098376 0.000444359 -0.000752522 9 6 0.002733572 -0.007785001 0.000070422 10 1 -0.000287241 0.002070811 0.000762064 11 1 -0.001517852 0.001688009 0.000025088 12 1 -0.000254092 0.002088669 -0.000825014 13 6 0.002789179 0.003860361 -0.006752467 14 1 -0.001530327 -0.000812991 0.001428124 15 1 -0.000252711 -0.000375536 0.002275853 16 1 -0.000277802 -0.001731882 0.001469198 17 15 -0.000127435 0.000057036 -0.000132823 ------------------------------------------------------------------- Cartesian Forces: Max 0.008285465 RMS 0.002573640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002051502 RMS 0.001171440 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= -3.65D-03 DEPred=-1.88D-03 R= 1.94D+00 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9195D-01 Trust test= 1.94D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08310 Eigenvalues --- 0.08312 0.08314 0.08391 0.08392 0.08393 Eigenvalues --- 0.08394 0.08395 0.08395 0.08395 0.08397 Eigenvalues --- 0.14034 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 0.27787 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 0.38333 0.64821 0.64821 0.64821 RFO step: Lambda=-4.73383218D-04 EMin= 4.60349662D-02 Quartic linear search produced a step of 0.23376. Iteration 1 RMS(Cart)= 0.00541485 RMS(Int)= 0.00008619 Iteration 2 RMS(Cart)= 0.00007382 RMS(Int)= 0.00005388 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07141 -0.00156 0.00110 -0.00507 -0.00397 2.06744 R2 2.07152 -0.00159 0.00110 -0.00516 -0.00406 2.06746 R3 2.07156 -0.00162 0.00111 -0.00526 -0.00415 2.06742 R4 3.41680 0.00201 0.01707 -0.00085 0.01622 3.43302 R5 2.07147 -0.00160 0.00111 -0.00518 -0.00407 2.06740 R6 2.07152 -0.00162 0.00113 -0.00528 -0.00414 2.06737 R7 2.07141 -0.00156 0.00110 -0.00507 -0.00397 2.06744 R8 3.41680 0.00197 0.01709 -0.00095 0.01614 3.43294 R9 2.07134 -0.00154 0.00111 -0.00499 -0.00388 2.06746 R10 2.07138 -0.00156 0.00110 -0.00506 -0.00396 2.06743 R11 2.07146 -0.00161 0.00114 -0.00525 -0.00411 2.06735 R12 3.41675 0.00205 0.01710 -0.00080 0.01630 3.43305 R13 2.07143 -0.00156 0.00108 -0.00505 -0.00397 2.06747 R14 2.07154 -0.00164 0.00110 -0.00531 -0.00421 2.06733 R15 2.07139 -0.00158 0.00107 -0.00510 -0.00402 2.06737 R16 3.41681 0.00198 0.01706 -0.00091 0.01616 3.43296 A1 1.88737 0.00171 0.00355 0.00950 0.01295 1.90032 A2 1.88719 0.00173 0.00351 0.00961 0.01301 1.90021 A3 1.93320 -0.00163 -0.00337 -0.00894 -0.01242 1.92078 A4 1.88728 0.00173 0.00354 0.00962 0.01306 1.90033 A5 1.93329 -0.00161 -0.00334 -0.00886 -0.01230 1.92099 A6 1.93384 -0.00170 -0.00326 -0.00964 -0.01301 1.92083 A7 1.88713 0.00172 0.00351 0.00972 0.01313 1.90025 A8 1.88750 0.00168 0.00359 0.00919 0.01267 1.90017 A9 1.93314 -0.00158 -0.00339 -0.00855 -0.01205 1.92109 A10 1.88758 0.00171 0.00358 0.00939 0.01287 1.90045 A11 1.93372 -0.00167 -0.00327 -0.00938 -0.01276 1.92096 A12 1.93313 -0.00164 -0.00339 -0.00909 -0.01259 1.92054 A13 1.88753 0.00170 0.00354 0.00943 0.01288 1.90041 A14 1.88786 0.00164 0.00355 0.00894 0.01240 1.90026 A15 1.93306 -0.00159 -0.00332 -0.00871 -0.01213 1.92093 A16 1.88770 0.00167 0.00357 0.00917 0.01264 1.90034 A17 1.93338 -0.00165 -0.00337 -0.00915 -0.01261 1.92076 A18 1.93271 -0.00156 -0.00337 -0.00847 -0.01194 1.92077 A19 1.88758 0.00168 0.00361 0.00925 0.01276 1.90034 A20 1.88753 0.00168 0.00364 0.00916 0.01270 1.90023 A21 1.93303 -0.00158 -0.00345 -0.00854 -0.01209 1.92094 A22 1.88733 0.00172 0.00359 0.00948 0.01296 1.90029 A23 1.93328 -0.00163 -0.00332 -0.00902 -0.01244 1.92084 A24 1.93345 -0.00165 -0.00344 -0.00908 -0.01262 1.92083 A25 1.91032 0.00002 -0.00004 0.00016 0.00012 1.91045 A26 1.91075 0.00001 -0.00001 -0.00012 -0.00013 1.91061 A27 1.91089 -0.00006 0.00003 -0.00051 -0.00048 1.91041 A28 1.91050 -0.00003 -0.00001 -0.00019 -0.00020 1.91030 A29 1.91066 0.00005 0.00001 0.00059 0.00060 1.91126 A30 1.91067 0.00001 0.00003 0.00007 0.00009 1.91077 D1 -1.04871 -0.00003 0.00006 -0.00018 -0.00012 -1.04884 D2 3.14036 0.00000 0.00010 0.00002 0.00013 3.14049 D3 1.04569 0.00002 0.00006 0.00033 0.00039 1.04608 D4 1.04554 -0.00001 0.00004 0.00005 0.00009 1.04562 D5 -1.04858 0.00002 0.00008 0.00026 0.00034 -1.04824 D6 3.13994 0.00003 0.00004 0.00056 0.00060 3.14054 D7 3.14008 -0.00001 0.00008 -0.00003 0.00004 3.14013 D8 1.04597 0.00001 0.00012 0.00018 0.00030 1.04627 D9 -1.04870 0.00003 0.00008 0.00048 0.00056 -1.04814 D10 1.04681 -0.00001 0.00000 -0.00006 -0.00005 1.04676 D11 3.14107 -0.00002 -0.00004 -0.00023 -0.00026 3.14081 D12 -1.04773 0.00001 -0.00001 0.00010 0.00009 -1.04764 D13 3.14099 0.00001 -0.00004 0.00036 0.00032 3.14131 D14 -1.04793 0.00001 -0.00008 0.00019 0.00011 -1.04782 D15 1.04645 0.00004 -0.00005 0.00052 0.00046 1.04692 D16 -1.04745 -0.00001 0.00002 0.00000 0.00002 -1.04743 D17 1.04682 -0.00001 -0.00002 -0.00017 -0.00019 1.04663 D18 3.14120 0.00001 0.00000 0.00016 0.00016 3.14137 D19 3.14104 0.00002 -0.00004 0.00033 0.00028 3.14132 D20 1.04703 0.00002 0.00002 0.00032 0.00034 1.04737 D21 -1.04735 -0.00003 0.00000 -0.00033 -0.00033 -1.04767 D22 -1.04774 0.00003 -0.00005 0.00044 0.00039 -1.04735 D23 3.14144 0.00003 0.00001 0.00043 0.00045 -3.14130 D24 1.04706 -0.00003 0.00000 -0.00022 -0.00022 1.04684 D25 1.04665 0.00003 -0.00005 0.00038 0.00033 1.04698 D26 -1.04736 0.00002 0.00001 0.00038 0.00039 -1.04697 D27 3.14145 -0.00003 -0.00001 -0.00027 -0.00028 3.14117 D28 1.04702 -0.00002 -0.00002 -0.00033 -0.00035 1.04667 D29 3.14122 0.00000 -0.00005 -0.00008 -0.00013 3.14109 D30 -1.04769 0.00000 -0.00004 0.00009 0.00005 -1.04764 D31 3.14142 -0.00001 0.00000 -0.00026 -0.00025 3.14116 D32 -1.04757 0.00001 -0.00002 -0.00001 -0.00003 -1.04761 D33 1.04670 0.00001 -0.00002 0.00016 0.00014 1.04685 D34 -1.04742 -0.00001 0.00000 -0.00025 -0.00025 -1.04767 D35 1.04678 0.00001 -0.00002 0.00000 -0.00003 1.04675 D36 3.14106 0.00001 -0.00002 0.00017 0.00015 3.14120 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.016690 0.001800 NO RMS Displacement 0.005438 0.001200 NO Predicted change in Energy=-3.292957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210230 0.532208 1.483035 2 1 0 -2.568515 1.565883 1.491967 3 1 0 -2.570658 0.024798 2.382800 4 1 0 -1.116259 0.536731 1.493329 5 6 0 -4.632395 -0.324397 0.000191 6 1 0 -5.007975 0.703133 0.000861 7 1 0 -5.007872 -0.837907 -0.889853 8 1 0 -5.006967 -0.838657 0.890227 9 6 0 -2.210534 -2.037068 -0.000079 10 1 0 -2.570091 -2.562248 -0.889939 11 1 0 -1.116558 -2.048367 -0.000078 12 1 0 -2.570003 -2.561790 0.890019 13 6 0 -2.209654 0.532283 -1.483326 14 1 0 -1.115653 0.538175 -1.492538 15 1 0 -2.568536 0.023973 -2.383121 16 1 0 -2.569234 1.565457 -1.493192 17 15 0 -2.815759 -0.324153 -0.000304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094044 0.000000 3 H 1.094051 1.780037 0.000000 4 H 1.094029 1.779945 1.780031 0.000000 5 C 2.966392 3.171459 3.170098 3.915893 0.000000 6 H 3.170714 2.986418 3.474807 4.171403 1.094020 7 H 3.915943 4.171538 4.170675 4.765903 1.094007 8 H 3.170556 3.477060 2.984783 4.170496 1.094043 9 C 2.966615 3.916071 3.171608 3.170512 2.966252 10 H 3.916141 4.766020 4.171766 4.171003 3.170710 11 H 3.170979 4.170993 3.477143 2.985464 3.915760 12 H 3.170792 4.171334 2.986442 3.475368 3.170359 13 C 2.966362 3.170091 3.915967 3.171121 2.967220 14 H 3.170516 3.474803 4.171191 2.985867 3.916598 15 H 3.915846 4.170586 4.765921 4.171197 3.171916 16 H 3.170870 2.985159 4.170964 3.476883 3.171494 17 P 1.816677 2.420793 2.420956 2.420819 1.816635 6 7 8 9 10 6 H 0.000000 7 H 1.779937 0.000000 8 H 1.779912 1.780080 0.000000 9 C 3.915913 3.170927 3.169995 0.000000 10 H 4.171273 2.985988 3.475359 1.094050 0.000000 11 H 4.765908 4.171239 4.170290 1.094035 1.780080 12 H 4.170615 3.476049 2.984624 1.093994 1.779958 13 C 3.172160 3.171696 3.916400 2.966747 3.171458 14 H 4.172243 4.172073 4.766083 3.171447 3.477231 15 H 3.477857 2.987147 4.171915 3.170953 2.986324 16 H 2.987181 3.476655 4.171689 3.916151 4.171554 17 P 2.420976 2.420867 2.420568 1.816694 2.420924 11 12 13 14 15 11 H 0.000000 12 H 1.779993 0.000000 13 C 3.170905 3.916108 0.000000 14 H 2.986242 4.171509 1.094055 0.000000 15 H 3.475878 4.171284 1.093986 1.780003 0.000000 16 H 4.171256 4.765905 1.094003 1.779945 1.779929 17 P 2.420785 2.420762 1.816645 2.420895 2.420770 16 17 16 H 0.000000 17 P 2.420767 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377927 -1.356440 -1.147611 2 1 0 0.768668 -2.216691 -0.596049 3 1 0 -0.527659 -1.659739 -1.681346 4 1 0 1.127080 -1.033440 -1.876543 5 6 0 -1.246178 -0.552484 1.200882 6 1 0 -0.867941 -1.408422 1.767614 7 1 0 -1.481016 0.257527 1.897722 8 1 0 -2.161983 -0.849090 0.681018 9 6 0 -0.645273 1.419753 -0.931685 10 1 0 -0.876486 2.242911 -0.249118 11 1 0 0.098027 1.760572 -1.658500 12 1 0 -1.557218 1.135250 -1.464824 13 6 0 1.513406 0.489131 0.878187 14 1 0 2.270890 0.823285 0.162984 15 1 0 1.296899 1.306503 1.572329 16 1 0 1.910141 -0.359459 1.443289 17 15 0 0.000087 0.000069 0.000186 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3069659 3.3061041 3.3055028 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5596135293 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826989930 A.U. after 11 cycles Convg = 0.2594D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272768 0.000402283 0.000709471 2 1 -0.000009503 -0.000483859 -0.000224252 3 1 0.000003123 0.000056428 -0.000551960 4 1 -0.000425479 -0.000157210 -0.000198019 5 6 -0.000958749 0.000039194 -0.000018926 6 1 0.000465276 -0.000327826 -0.000008909 7 1 0.000390664 0.000099291 0.000295651 8 1 0.000413117 0.000139021 -0.000305534 9 6 0.000388084 -0.000916875 -0.000036512 10 1 0.000027994 0.000446497 0.000283624 11 1 -0.000463476 0.000338052 0.000006569 12 1 -0.000006904 0.000433695 -0.000298379 13 6 0.000300373 0.000417787 -0.000731175 14 1 -0.000456721 -0.000168188 0.000239584 15 1 0.000021235 0.000034067 0.000490680 16 1 -0.000000930 -0.000455777 0.000264932 17 15 0.000039127 0.000103419 0.000083155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958749 RMS 0.000366966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000487345 RMS 0.000243977 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= -4.00D-04 DEPred=-3.29D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1378D-01 Trust test= 1.22D+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 0.08309 Eigenvalues --- 0.08313 0.08315 0.08487 0.08488 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08490 0.08490 Eigenvalues --- 0.11712 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16256 0.16268 0.28730 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37505 0.64820 0.64821 0.64821 RFO step: Lambda=-9.49487511D-06 EMin= 4.60318538D-02 Quartic linear search produced a step of 0.13841. Iteration 1 RMS(Cart)= 0.00172721 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06744 -0.00046 -0.00055 -0.00077 -0.00132 2.06613 R2 2.06746 -0.00049 -0.00056 -0.00085 -0.00141 2.06605 R3 2.06742 -0.00042 -0.00057 -0.00063 -0.00121 2.06621 R4 3.43302 -0.00036 0.00225 -0.00224 0.00001 3.43303 R5 2.06740 -0.00046 -0.00056 -0.00076 -0.00133 2.06607 R6 2.06737 -0.00043 -0.00057 -0.00066 -0.00123 2.06614 R7 2.06744 -0.00045 -0.00055 -0.00076 -0.00131 2.06613 R8 3.43294 -0.00031 0.00223 -0.00215 0.00009 3.43303 R9 2.06746 -0.00045 -0.00054 -0.00076 -0.00130 2.06615 R10 2.06743 -0.00047 -0.00055 -0.00082 -0.00137 2.06606 R11 2.06735 -0.00044 -0.00057 -0.00071 -0.00128 2.06607 R12 3.43305 -0.00030 0.00226 -0.00216 0.00010 3.43315 R13 2.06747 -0.00046 -0.00055 -0.00078 -0.00133 2.06614 R14 2.06733 -0.00042 -0.00058 -0.00063 -0.00121 2.06613 R15 2.06737 -0.00044 -0.00056 -0.00070 -0.00126 2.06611 R16 3.43296 -0.00034 0.00224 -0.00221 0.00003 3.43299 A1 1.90032 0.00027 0.00179 0.00006 0.00184 1.90216 A2 1.90021 0.00029 0.00180 0.00040 0.00219 1.90240 A3 1.92078 -0.00028 -0.00172 -0.00030 -0.00203 1.91875 A4 1.90033 0.00027 0.00181 0.00014 0.00193 1.90226 A5 1.92099 -0.00028 -0.00170 -0.00038 -0.00210 1.91889 A6 1.92083 -0.00024 -0.00180 0.00010 -0.00171 1.91912 A7 1.90025 0.00032 0.00182 0.00056 0.00237 1.90262 A8 1.90017 0.00032 0.00175 0.00055 0.00229 1.90246 A9 1.92109 -0.00036 -0.00167 -0.00087 -0.00255 1.91854 A10 1.90045 0.00025 0.00178 0.00000 0.00176 1.90221 A11 1.92096 -0.00023 -0.00177 0.00008 -0.00170 1.91926 A12 1.92054 -0.00028 -0.00174 -0.00030 -0.00205 1.91849 A13 1.90041 0.00031 0.00178 0.00048 0.00224 1.90265 A14 1.90026 0.00028 0.00172 0.00028 0.00199 1.90225 A15 1.92093 -0.00027 -0.00168 -0.00025 -0.00194 1.91899 A16 1.90034 0.00032 0.00175 0.00059 0.00232 1.90266 A17 1.92076 -0.00035 -0.00175 -0.00077 -0.00253 1.91823 A18 1.92077 -0.00027 -0.00165 -0.00030 -0.00197 1.91880 A19 1.90034 0.00027 0.00177 0.00016 0.00192 1.90226 A20 1.90023 0.00031 0.00176 0.00053 0.00228 1.90250 A21 1.92094 -0.00029 -0.00167 -0.00044 -0.00213 1.91881 A22 1.90029 0.00028 0.00179 0.00027 0.00205 1.90234 A23 1.92084 -0.00024 -0.00172 -0.00003 -0.00176 1.91908 A24 1.92083 -0.00031 -0.00175 -0.00047 -0.00223 1.91860 A25 1.91045 -0.00003 0.00002 -0.00016 -0.00014 1.91031 A26 1.91061 0.00000 -0.00002 0.00004 0.00002 1.91064 A27 1.91041 0.00004 -0.00007 0.00036 0.00030 1.91071 A28 1.91030 0.00004 -0.00003 0.00025 0.00022 1.91052 A29 1.91126 -0.00001 0.00008 -0.00019 -0.00010 1.91116 A30 1.91077 -0.00004 0.00001 -0.00031 -0.00030 1.91047 D1 -1.04884 0.00002 -0.00002 0.00011 0.00009 -1.04874 D2 3.14049 -0.00001 0.00002 -0.00012 -0.00010 3.14038 D3 1.04608 0.00001 0.00005 0.00001 0.00006 1.04614 D4 1.04562 -0.00001 0.00001 -0.00025 -0.00024 1.04539 D5 -1.04824 -0.00003 0.00005 -0.00048 -0.00043 -1.04867 D6 3.14054 -0.00001 0.00008 -0.00035 -0.00027 3.14027 D7 3.14013 -0.00001 0.00001 -0.00026 -0.00025 3.13988 D8 1.04627 -0.00003 0.00004 -0.00049 -0.00045 1.04582 D9 -1.04814 -0.00001 0.00008 -0.00036 -0.00028 -1.04843 D10 1.04676 0.00001 -0.00001 0.00018 0.00018 1.04693 D11 3.14081 0.00001 -0.00004 0.00029 0.00025 3.14106 D12 -1.04764 -0.00002 0.00001 -0.00005 -0.00004 -1.04768 D13 3.14131 0.00003 0.00004 0.00038 0.00042 -3.14145 D14 -1.04782 0.00003 0.00002 0.00048 0.00050 -1.04732 D15 1.04692 0.00000 0.00006 0.00014 0.00021 1.04713 D16 -1.04743 0.00001 0.00000 0.00024 0.00024 -1.04719 D17 1.04663 0.00002 -0.00003 0.00034 0.00032 1.04694 D18 3.14137 -0.00001 0.00002 0.00000 0.00002 3.14139 D19 3.14132 0.00000 0.00004 0.00008 0.00012 3.14144 D20 1.04737 0.00001 0.00005 0.00010 0.00014 1.04751 D21 -1.04767 0.00002 -0.00005 0.00036 0.00032 -1.04735 D22 -1.04735 -0.00001 0.00005 0.00003 0.00008 -1.04727 D23 -3.14130 0.00000 0.00006 0.00004 0.00010 -3.14120 D24 1.04684 0.00002 -0.00003 0.00031 0.00028 1.04712 D25 1.04698 0.00000 0.00005 0.00008 0.00012 1.04710 D26 -1.04697 0.00001 0.00005 0.00009 0.00015 -1.04683 D27 3.14117 0.00002 -0.00004 0.00036 0.00032 3.14149 D28 1.04667 0.00002 -0.00005 0.00034 0.00029 1.04696 D29 3.14109 0.00000 -0.00002 0.00025 0.00023 3.14132 D30 -1.04764 0.00002 0.00001 0.00025 0.00026 -1.04738 D31 3.14116 0.00001 -0.00004 0.00024 0.00020 3.14137 D32 -1.04761 0.00000 0.00000 0.00015 0.00015 -1.04746 D33 1.04685 0.00001 0.00002 0.00015 0.00017 1.04702 D34 -1.04767 0.00001 -0.00003 0.00025 0.00022 -1.04745 D35 1.04675 0.00000 0.00000 0.00017 0.00017 1.04692 D36 3.14120 0.00001 0.00002 0.00017 0.00019 3.14139 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.001728 0.001200 NO Predicted change in Energy=-1.088146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210356 0.532143 1.483186 2 1 0 -2.569517 1.564791 1.490234 3 1 0 -2.571942 0.023657 2.380970 4 1 0 -1.117007 0.535470 1.492105 5 6 0 -4.632424 -0.324209 0.000250 6 1 0 -5.005044 0.703652 0.000783 7 1 0 -5.005988 -0.838034 -0.889614 8 1 0 -5.004695 -0.838311 0.890492 9 6 0 -2.210294 -2.037036 -0.000236 10 1 0 -2.570453 -2.560028 -0.890295 11 1 0 -1.117015 -2.045431 -0.000137 12 1 0 -2.570613 -2.559838 0.889817 13 6 0 -2.209740 0.532011 -1.483505 14 1 0 -1.116422 0.536474 -1.490922 15 1 0 -2.569566 0.022650 -2.381550 16 1 0 -2.570071 1.564235 -1.491318 17 15 0 -2.815744 -0.324144 -0.000259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093347 0.000000 3 H 1.093306 1.780031 0.000000 4 H 1.093391 1.780250 1.780132 0.000000 5 C 2.966286 3.169221 3.167716 3.914439 0.000000 6 H 3.168156 2.981915 3.470975 4.167632 1.093317 7 H 3.914476 4.168169 4.166990 4.762695 1.093355 8 H 3.168242 3.473425 2.980402 4.166933 1.093351 9 C 2.966686 3.914550 3.169761 3.168619 2.966562 10 H 3.914665 4.762462 4.168525 4.167786 3.169177 11 H 3.168523 4.167094 3.473847 2.981248 3.914168 12 H 3.168946 4.168101 2.982949 3.472269 3.168664 13 C 2.966691 3.168469 3.914560 3.169910 2.967160 14 H 3.168916 3.472206 4.168101 2.983027 3.914925 15 H 3.914690 4.167602 4.762520 4.168706 3.169963 16 H 3.168956 2.981552 4.167493 3.474271 3.169274 17 P 1.816681 2.418733 2.418813 2.419048 1.816681 6 7 8 9 10 6 H 0.000000 7 H 1.780337 0.000000 8 H 1.780234 1.780107 0.000000 9 C 3.914332 3.169306 3.168440 0.000000 10 H 4.168075 2.982799 3.472901 1.093361 0.000000 11 H 4.761746 4.168104 4.167063 1.093312 1.780358 12 H 4.167397 3.473044 2.981343 1.093319 1.780112 13 C 3.169589 3.169973 3.914769 2.966494 3.169024 14 H 4.168274 4.168880 4.762335 3.168857 3.473223 15 H 3.474309 2.983756 4.168617 3.168917 2.982292 16 H 2.982627 3.473707 4.168050 3.914322 4.167826 17 P 2.418553 2.419133 2.418535 1.816747 2.418989 11 12 13 14 15 11 H 0.000000 12 H 1.780332 0.000000 13 C 3.168223 3.914386 0.000000 14 H 2.981388 4.167701 1.093353 0.000000 15 H 3.472462 4.167863 1.093347 1.780129 0.000000 16 H 4.167095 4.762119 1.093337 1.780277 1.780168 17 P 2.418370 2.418813 1.816661 2.418767 2.418970 16 17 16 H 0.000000 17 P 2.418592 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664461 -1.325973 -1.048927 2 1 0 -0.927715 -2.191068 -0.434342 3 1 0 -1.558640 -0.975457 -1.571327 4 1 0 0.083426 -1.628092 -1.787095 5 6 0 -1.253726 0.493113 1.218790 6 1 0 -1.521503 -0.362271 1.844854 7 1 0 -0.862268 1.291485 1.855019 8 1 0 -2.149762 0.853610 0.706366 9 6 0 0.434974 1.429426 -1.033343 10 1 0 0.835913 2.232735 -0.409339 11 1 0 1.189314 1.140402 -1.770070 12 1 0 -0.452592 1.794819 -1.556850 13 6 0 1.483170 -0.596419 0.863319 14 1 0 2.242848 -0.895569 0.136120 15 1 0 1.889982 0.196081 1.497240 16 1 0 1.229869 -1.457148 1.488116 17 15 0 0.000093 -0.000027 0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3084977 3.3077970 3.3072389 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6385592911 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827013489 A.U. after 10 cycles Convg = 0.5193D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040368 0.000052520 0.000022910 2 1 -0.000003757 -0.000038305 -0.000031859 3 1 -0.000018196 -0.000044016 -0.000018871 4 1 -0.000090436 -0.000063422 -0.000093229 5 6 -0.000061305 0.000016778 -0.000041394 6 1 -0.000037786 -0.000005834 0.000015551 7 1 0.000126285 0.000021138 0.000043829 8 1 0.000021962 0.000049420 -0.000011582 9 6 -0.000084815 0.000096660 -0.000013475 10 1 0.000003106 0.000065097 0.000013629 11 1 0.000028413 -0.000048401 0.000035559 12 1 0.000011859 0.000040747 0.000005679 13 6 -0.000056275 -0.000011520 0.000051570 14 1 -0.000034208 0.000011418 0.000015336 15 1 -0.000005339 -0.000004620 0.000061407 16 1 0.000029241 -0.000031334 0.000027678 17 15 0.000130883 -0.000106327 -0.000082738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130883 RMS 0.000051707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166786 RMS 0.000052582 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= -2.36D-05 DEPred=-1.09D-05 R= 2.17D+00 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3894D-02 Trust test= 2.17D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04591 0.04604 0.04604 0.04606 0.08307 Eigenvalues --- 0.08313 0.08316 0.08471 0.08503 0.08504 Eigenvalues --- 0.08505 0.08505 0.08506 0.08507 0.08518 Eigenvalues --- 0.11088 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16217 0.16255 0.17227 0.26037 Eigenvalues --- 0.36237 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37896 0.64817 0.64821 0.64884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.09694927D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08576 -0.08576 Iteration 1 RMS(Cart)= 0.00067360 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06613 -0.00003 -0.00011 -0.00004 -0.00015 2.06597 R2 2.06605 0.00001 -0.00012 0.00009 -0.00003 2.06602 R3 2.06621 -0.00009 -0.00010 -0.00021 -0.00032 2.06589 R4 3.43303 -0.00017 0.00000 -0.00051 -0.00051 3.43252 R5 2.06607 0.00000 -0.00011 0.00007 -0.00005 2.06602 R6 2.06614 -0.00009 -0.00011 -0.00020 -0.00031 2.06583 R7 2.06613 -0.00004 -0.00011 -0.00005 -0.00016 2.06597 R8 3.43303 -0.00005 0.00001 -0.00031 -0.00031 3.43272 R9 2.06615 -0.00005 -0.00011 -0.00008 -0.00019 2.06597 R10 2.06606 0.00003 -0.00012 0.00015 0.00004 2.06610 R11 2.06607 -0.00002 -0.00011 0.00000 -0.00011 2.06596 R12 3.43315 -0.00016 0.00001 -0.00050 -0.00049 3.43267 R13 2.06614 -0.00004 -0.00011 -0.00005 -0.00017 2.06597 R14 2.06613 -0.00004 -0.00010 -0.00008 -0.00018 2.06595 R15 2.06611 -0.00004 -0.00011 -0.00006 -0.00016 2.06594 R16 3.43299 -0.00017 0.00000 -0.00051 -0.00050 3.43249 A1 1.90216 0.00005 0.00016 0.00028 0.00044 1.90260 A2 1.90240 0.00008 0.00019 0.00037 0.00056 1.90295 A3 1.91875 -0.00002 -0.00017 0.00005 -0.00012 1.91863 A4 1.90226 0.00008 0.00017 0.00034 0.00051 1.90277 A5 1.91889 -0.00003 -0.00018 -0.00009 -0.00027 1.91862 A6 1.91912 -0.00015 -0.00015 -0.00094 -0.00109 1.91803 A7 1.90262 0.00004 0.00020 0.00015 0.00035 1.90297 A8 1.90246 -0.00003 0.00020 -0.00030 -0.00010 1.90236 A9 1.91854 0.00009 -0.00022 0.00078 0.00056 1.91911 A10 1.90221 0.00007 0.00015 0.00027 0.00042 1.90264 A11 1.91926 -0.00016 -0.00015 -0.00097 -0.00112 1.91815 A12 1.91849 -0.00001 -0.00018 0.00007 -0.00011 1.91838 A13 1.90265 0.00001 0.00019 -0.00004 0.00015 1.90280 A14 1.90225 0.00005 0.00017 0.00022 0.00039 1.90265 A15 1.91899 -0.00007 -0.00017 -0.00030 -0.00046 1.91853 A16 1.90266 -0.00003 0.00020 -0.00036 -0.00017 1.90250 A17 1.91823 0.00008 -0.00022 0.00069 0.00047 1.91871 A18 1.91880 -0.00005 -0.00017 -0.00021 -0.00038 1.91842 A19 1.90226 0.00003 0.00016 0.00011 0.00028 1.90253 A20 1.90250 0.00000 0.00020 -0.00018 0.00002 1.90252 A21 1.91881 0.00001 -0.00018 0.00017 -0.00001 1.91880 A22 1.90234 0.00004 0.00018 0.00012 0.00030 1.90263 A23 1.91908 -0.00005 -0.00015 -0.00023 -0.00038 1.91870 A24 1.91860 -0.00002 -0.00019 0.00001 -0.00019 1.91841 A25 1.91031 0.00004 -0.00001 0.00019 0.00018 1.91049 A26 1.91064 -0.00004 0.00000 -0.00025 -0.00025 1.91039 A27 1.91071 -0.00001 0.00003 -0.00006 -0.00004 1.91067 A28 1.91052 0.00000 0.00002 -0.00002 0.00000 1.91052 A29 1.91116 -0.00004 -0.00001 -0.00028 -0.00029 1.91087 A30 1.91047 0.00005 -0.00003 0.00042 0.00039 1.91086 D1 -1.04874 0.00000 0.00001 -0.00003 -0.00003 -1.04877 D2 3.14038 0.00001 -0.00001 0.00002 0.00001 3.14040 D3 1.04614 -0.00003 0.00001 -0.00030 -0.00029 1.04585 D4 1.04539 0.00002 -0.00002 0.00030 0.00028 1.04566 D5 -1.04867 0.00003 -0.00004 0.00035 0.00032 -1.04835 D6 3.14027 -0.00001 -0.00002 0.00003 0.00001 3.14028 D7 3.13988 0.00001 -0.00002 0.00007 0.00005 3.13992 D8 1.04582 0.00001 -0.00004 0.00013 0.00009 1.04591 D9 -1.04843 -0.00003 -0.00002 -0.00019 -0.00022 -1.04864 D10 1.04693 0.00001 0.00002 0.00018 0.00020 1.04713 D11 3.14106 -0.00001 0.00002 -0.00002 0.00001 3.14107 D12 -1.04768 0.00002 0.00000 0.00031 0.00031 -1.04736 D13 -3.14145 0.00002 0.00004 0.00025 0.00029 -3.14116 D14 -1.04732 -0.00001 0.00004 0.00005 0.00009 -1.04723 D15 1.04713 0.00003 0.00002 0.00038 0.00040 1.04752 D16 -1.04719 0.00000 0.00002 0.00002 0.00004 -1.04715 D17 1.04694 -0.00003 0.00003 -0.00018 -0.00015 1.04679 D18 3.14139 0.00001 0.00000 0.00015 0.00015 3.14154 D19 3.14144 0.00000 0.00001 0.00004 0.00005 3.14149 D20 1.04751 -0.00001 0.00001 -0.00003 -0.00002 1.04749 D21 -1.04735 0.00001 0.00003 0.00006 0.00009 -1.04726 D22 -1.04727 0.00002 0.00001 0.00024 0.00024 -1.04703 D23 -3.14120 0.00000 0.00001 0.00017 0.00017 -3.14102 D24 1.04712 0.00002 0.00002 0.00026 0.00029 1.04741 D25 1.04710 0.00001 0.00001 0.00008 0.00010 1.04720 D26 -1.04683 -0.00001 0.00001 0.00001 0.00003 -1.04680 D27 3.14149 0.00001 0.00003 0.00011 0.00014 -3.14156 D28 1.04696 -0.00001 0.00002 -0.00008 -0.00005 1.04691 D29 3.14132 0.00000 0.00002 -0.00005 -0.00003 3.14129 D30 -1.04738 0.00000 0.00002 0.00001 0.00003 -1.04735 D31 3.14137 -0.00001 0.00002 0.00002 0.00004 3.14141 D32 -1.04746 0.00001 0.00001 0.00005 0.00006 -1.04739 D33 1.04702 0.00001 0.00001 0.00011 0.00013 1.04715 D34 -1.04745 -0.00001 0.00002 0.00003 0.00005 -1.04740 D35 1.04692 0.00001 0.00001 0.00006 0.00007 1.04699 D36 3.14139 0.00001 0.00002 0.00012 0.00014 3.14153 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002905 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-5.993881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210224 0.531937 1.482981 2 1 0 -2.569275 1.564539 1.489942 3 1 0 -2.571746 0.023115 2.380579 4 1 0 -1.117032 0.534578 1.490810 5 6 0 -4.632186 -0.324116 0.000027 6 1 0 -5.005346 0.703522 0.000339 7 1 0 -5.004451 -0.838290 -0.889980 8 1 0 -5.004443 -0.838178 0.890193 9 6 0 -2.210354 -2.036773 0.000124 10 1 0 -2.570641 -2.559438 -0.889953 11 1 0 -1.117060 -2.045717 0.000541 12 1 0 -2.571002 -2.559051 0.890278 13 6 0 -2.210034 0.532201 -1.483235 14 1 0 -1.116805 0.536810 -1.490760 15 1 0 -2.570134 0.022726 -2.380990 16 1 0 -2.570492 1.564293 -1.490644 17 15 0 -2.815668 -0.324107 -0.000254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093288 1.780232 0.000000 4 H 1.093223 1.780401 1.780302 0.000000 5 C 2.966122 3.168985 3.167492 3.913578 0.000000 6 H 3.168655 2.982400 3.471441 4.167616 1.093292 7 H 3.913588 4.167457 4.166129 4.760772 1.093192 8 H 3.168008 3.473153 2.980116 4.166193 1.093266 9 C 2.965996 3.913799 3.168644 3.166914 2.966220 10 H 3.913734 4.761416 4.167248 4.165806 3.168390 11 H 3.168112 4.166676 3.472860 2.979735 3.914080 12 H 3.167911 4.166964 2.981372 3.470621 3.167958 13 C 2.966216 3.167737 3.913957 3.168533 2.966507 14 H 3.168394 3.471380 4.167492 2.981570 3.914274 15 H 3.913962 4.166689 4.761568 4.167053 3.168848 16 H 3.168280 2.980586 4.166725 3.473028 3.168402 17 P 1.816414 2.418341 2.418351 2.417845 1.816518 6 7 8 9 10 6 H 0.000000 7 H 1.780408 0.000000 8 H 1.780079 1.780173 0.000000 9 C 3.914229 3.167905 3.167930 0.000000 10 H 4.167411 2.980903 3.472037 1.093262 0.000000 11 H 4.762046 4.166859 4.166698 1.093331 1.780389 12 H 4.166822 3.471601 2.980442 1.093259 1.780231 13 C 3.169244 3.168432 3.914054 2.966476 3.168636 14 H 4.167963 4.167208 4.761644 3.168898 3.472947 15 H 3.473394 2.981670 4.167451 3.168703 2.981738 16 H 2.982024 3.472370 4.167057 3.914047 4.167251 17 P 2.418824 2.418009 2.418243 1.816488 2.418327 11 12 13 14 15 11 H 0.000000 12 H 1.780194 0.000000 13 C 3.168888 3.914039 0.000000 14 H 2.982185 4.167539 1.093265 0.000000 15 H 3.472977 4.167345 1.093252 1.780156 0.000000 16 H 4.167526 4.761381 1.093251 1.780148 1.780209 17 P 2.418514 2.418240 1.816394 2.418454 2.418364 16 17 16 H 0.000000 17 P 2.418145 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146315 0.332499 -1.779616 2 1 0 0.287671 -0.493100 -2.349945 3 1 0 -1.199368 0.439598 -2.053272 4 1 0 0.382644 1.255800 -2.030323 5 6 0 -0.884696 -1.534198 0.403986 6 1 0 -0.456271 -2.370340 -0.155127 7 1 0 -0.801471 -1.741060 1.474197 8 1 0 -1.941330 -1.434787 0.141554 9 6 0 -0.722505 1.379608 0.934919 10 1 0 -0.638447 1.187156 2.007821 11 1 0 -0.195631 2.307594 0.696974 12 1 0 -1.778358 1.492988 0.675046 13 6 0 1.753342 -0.177886 0.440575 14 1 0 2.293320 0.741807 0.200124 15 1 0 1.850242 -0.378188 1.510944 16 1 0 2.195542 -1.006887 -0.118366 17 15 0 0.000166 -0.000048 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092238 3.3088190 3.3084906 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6754194220 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011538 A.U. after 11 cycles Convg = 0.5294D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030434 -0.000028467 -0.000044783 2 1 -0.000001518 0.000022681 0.000002400 3 1 0.000016920 0.000003489 -0.000011233 4 1 0.000044027 0.000039423 0.000006244 5 6 0.000059722 -0.000022991 0.000022930 6 1 0.000021893 0.000014391 -0.000024386 7 1 -0.000062964 0.000016258 -0.000071736 8 1 0.000008458 0.000000100 0.000037306 9 6 0.000016069 0.000058383 -0.000034357 10 1 0.000010030 -0.000031312 -0.000013298 11 1 -0.000036999 0.000010359 -0.000014931 12 1 -0.000007171 -0.000011621 0.000012332 13 6 -0.000020625 0.000012545 -0.000028919 14 1 0.000024571 0.000001451 0.000000467 15 1 -0.000039073 -0.000044201 -0.000007905 16 1 -0.000021634 0.000011807 -0.000006761 17 15 0.000018728 -0.000052295 0.000176630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176630 RMS 0.000037991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077688 RMS 0.000024833 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= 1.95D-06 DEPred=-5.99D-07 R=-3.26D+00 Trust test=-3.26D+00 RLast= 2.76D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.04529 0.04604 0.04604 0.04640 0.07459 Eigenvalues --- 0.08312 0.08337 0.08479 0.08505 0.08506 Eigenvalues --- 0.08506 0.08507 0.08508 0.08511 0.08766 Eigenvalues --- 0.11202 0.15232 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16170 0.16235 0.21313 0.24972 Eigenvalues --- 0.37079 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37969 0.40552 0.64772 0.64823 0.65179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.08381175D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79441 0.23409 -0.02850 Iteration 1 RMS(Cart)= 0.00028941 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06597 0.00002 -0.00001 0.00003 0.00002 2.06600 R2 2.06602 -0.00001 -0.00003 0.00001 -0.00002 2.06599 R3 2.06589 0.00004 0.00003 0.00001 0.00004 2.06593 R4 3.43252 -0.00001 0.00010 -0.00023 -0.00013 3.43240 R5 2.06602 0.00001 -0.00003 0.00004 0.00001 2.06603 R6 2.06583 0.00008 0.00003 0.00009 0.00012 2.06595 R7 2.06597 0.00002 0.00000 0.00003 0.00002 2.06600 R8 3.43272 -0.00003 0.00007 -0.00018 -0.00012 3.43260 R9 2.06597 0.00002 0.00000 0.00002 0.00003 2.06599 R10 2.06610 -0.00004 -0.00005 -0.00002 -0.00007 2.06602 R11 2.06596 0.00002 -0.00001 0.00004 0.00002 2.06598 R12 3.43267 -0.00003 0.00010 -0.00025 -0.00015 3.43252 R13 2.06597 0.00003 0.00000 0.00005 0.00004 2.06601 R14 2.06595 0.00003 0.00000 0.00004 0.00004 2.06599 R15 2.06594 0.00002 0.00000 0.00002 0.00002 2.06596 R16 3.43249 0.00001 0.00010 -0.00021 -0.00011 3.43238 A1 1.90260 0.00000 -0.00004 0.00007 0.00003 1.90263 A2 1.90295 -0.00002 -0.00005 -0.00001 -0.00006 1.90289 A3 1.91863 0.00000 -0.00003 0.00002 -0.00001 1.91862 A4 1.90277 -0.00001 -0.00005 0.00009 0.00004 1.90281 A5 1.91862 -0.00001 0.00000 -0.00007 -0.00008 1.91855 A6 1.91803 0.00004 0.00018 -0.00009 0.00008 1.91811 A7 1.90297 -0.00003 0.00000 -0.00019 -0.00020 1.90278 A8 1.90236 0.00003 0.00009 -0.00001 0.00007 1.90243 A9 1.91911 -0.00006 -0.00019 -0.00004 -0.00023 1.91888 A10 1.90264 0.00001 -0.00004 0.00023 0.00019 1.90283 A11 1.91815 0.00006 0.00018 -0.00002 0.00016 1.91831 A12 1.91838 -0.00001 -0.00004 0.00004 0.00000 1.91838 A13 1.90280 -0.00001 0.00003 -0.00012 -0.00008 1.90272 A14 1.90265 -0.00002 -0.00002 0.00001 -0.00001 1.90264 A15 1.91853 0.00004 0.00004 0.00009 0.00013 1.91865 A16 1.90250 0.00001 0.00010 -0.00009 0.00001 1.90251 A17 1.91871 -0.00002 -0.00017 0.00014 -0.00003 1.91868 A18 1.91842 0.00000 0.00002 -0.00004 -0.00001 1.91841 A19 1.90253 0.00003 0.00000 0.00015 0.00014 1.90268 A20 1.90252 0.00000 0.00006 -0.00002 0.00004 1.90256 A21 1.91880 0.00000 -0.00006 0.00009 0.00003 1.91883 A22 1.90263 0.00002 0.00000 0.00010 0.00009 1.90273 A23 1.91870 -0.00005 0.00003 -0.00034 -0.00032 1.91838 A24 1.91841 0.00001 -0.00003 0.00004 0.00001 1.91843 A25 1.91049 0.00000 -0.00004 0.00011 0.00007 1.91055 A26 1.91039 0.00002 0.00005 0.00012 0.00017 1.91056 A27 1.91067 0.00002 0.00002 0.00006 0.00008 1.91075 A28 1.91052 0.00003 0.00001 0.00014 0.00015 1.91067 A29 1.91087 -0.00004 0.00006 -0.00043 -0.00038 1.91049 A30 1.91086 -0.00002 -0.00009 0.00000 -0.00009 1.91077 D1 -1.04877 0.00004 0.00001 0.00035 0.00036 -1.04841 D2 3.14040 -0.00001 -0.00001 0.00003 0.00003 3.14042 D3 1.04585 0.00000 0.00006 -0.00008 -0.00001 1.04583 D4 1.04566 0.00003 -0.00006 0.00040 0.00034 1.04600 D5 -1.04835 -0.00001 -0.00008 0.00008 0.00001 -1.04835 D6 3.14028 -0.00001 -0.00001 -0.00002 -0.00003 3.14025 D7 3.13992 0.00004 -0.00002 0.00040 0.00038 3.14031 D8 1.04591 0.00000 -0.00003 0.00009 0.00005 1.04596 D9 -1.04864 0.00000 0.00004 -0.00002 0.00002 -1.04863 D10 1.04713 -0.00001 -0.00004 -0.00006 -0.00010 1.04704 D11 3.14107 0.00003 0.00001 0.00024 0.00025 3.14132 D12 -1.04736 -0.00001 -0.00007 0.00006 -0.00001 -1.04737 D13 -3.14116 -0.00004 -0.00005 -0.00033 -0.00038 -3.14155 D14 -1.04723 0.00000 -0.00001 -0.00003 -0.00004 -1.04727 D15 1.04752 -0.00004 -0.00008 -0.00022 -0.00029 1.04723 D16 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D17 1.04679 0.00004 0.00004 0.00026 0.00030 1.04709 D18 3.14154 0.00000 -0.00003 0.00008 0.00005 3.14159 D19 3.14149 0.00001 -0.00001 0.00013 0.00012 -3.14157 D20 1.04749 -0.00002 0.00001 -0.00016 -0.00016 1.04734 D21 -1.04726 0.00003 -0.00001 0.00028 0.00027 -1.04699 D22 -1.04703 0.00000 -0.00005 0.00013 0.00008 -1.04695 D23 -3.14102 -0.00003 -0.00003 -0.00017 -0.00020 -3.14122 D24 1.04741 0.00002 -0.00005 0.00028 0.00023 1.04763 D25 1.04720 0.00000 -0.00002 0.00008 0.00007 1.04726 D26 -1.04680 -0.00002 0.00000 -0.00021 -0.00021 -1.04701 D27 -3.14156 0.00002 -0.00002 0.00023 0.00021 -3.14134 D28 1.04691 0.00001 0.00002 0.00006 0.00008 1.04699 D29 3.14129 0.00000 0.00001 -0.00003 -0.00002 3.14127 D30 -1.04735 -0.00001 0.00000 -0.00012 -0.00012 -1.04747 D31 3.14141 0.00001 0.00000 0.00008 0.00008 3.14149 D32 -1.04739 0.00000 -0.00001 -0.00001 -0.00002 -1.04742 D33 1.04715 -0.00001 -0.00002 -0.00010 -0.00013 1.04702 D34 -1.04740 0.00000 0.00000 0.00001 0.00000 -1.04739 D35 1.04699 -0.00001 -0.00001 -0.00008 -0.00009 1.04689 D36 3.14153 -0.00002 -0.00002 -0.00018 -0.00020 3.14133 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.292866D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0932 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8165 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8165 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0112 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0312 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9294 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0207 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.929 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.8949 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0322 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.9971 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9569 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 109.013 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9016 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 109.9152 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0226 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0135 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9236 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0051 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9338 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9172 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0071 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0065 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9392 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0129 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9331 -DE/DX = -0.0001 ! ! A24 A(16,13,17) 109.917 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4628 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4573 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4734 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4648 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4847 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4843 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0901 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9315 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9226 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9121 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0663 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.9248 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.9044 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.926 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0829 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9963 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9701 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0095 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9755 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0017 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0187 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9971 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9767 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9971 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.006 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0168 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0038 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9902 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9674 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.012 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9999 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9773 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9979 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9836 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9828 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0087 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9895 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0112 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9972 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0114 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9879 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210224 0.531937 1.482981 2 1 0 -2.569275 1.564539 1.489942 3 1 0 -2.571746 0.023115 2.380579 4 1 0 -1.117032 0.534578 1.490810 5 6 0 -4.632186 -0.324116 0.000027 6 1 0 -5.005346 0.703522 0.000339 7 1 0 -5.004451 -0.838290 -0.889980 8 1 0 -5.004443 -0.838178 0.890193 9 6 0 -2.210354 -2.036773 0.000124 10 1 0 -2.570641 -2.559438 -0.889953 11 1 0 -1.117060 -2.045717 0.000541 12 1 0 -2.571002 -2.559051 0.890278 13 6 0 -2.210034 0.532201 -1.483235 14 1 0 -1.116805 0.536810 -1.490760 15 1 0 -2.570134 0.022726 -2.380990 16 1 0 -2.570492 1.564293 -1.490644 17 15 0 -2.815668 -0.324107 -0.000254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093288 1.780232 0.000000 4 H 1.093223 1.780401 1.780302 0.000000 5 C 2.966122 3.168985 3.167492 3.913578 0.000000 6 H 3.168655 2.982400 3.471441 4.167616 1.093292 7 H 3.913588 4.167457 4.166129 4.760772 1.093192 8 H 3.168008 3.473153 2.980116 4.166193 1.093266 9 C 2.965996 3.913799 3.168644 3.166914 2.966220 10 H 3.913734 4.761416 4.167248 4.165806 3.168390 11 H 3.168112 4.166676 3.472860 2.979735 3.914080 12 H 3.167911 4.166964 2.981372 3.470621 3.167958 13 C 2.966216 3.167737 3.913957 3.168533 2.966507 14 H 3.168394 3.471380 4.167492 2.981570 3.914274 15 H 3.913962 4.166689 4.761568 4.167053 3.168848 16 H 3.168280 2.980586 4.166725 3.473028 3.168402 17 P 1.816414 2.418341 2.418351 2.417845 1.816518 6 7 8 9 10 6 H 0.000000 7 H 1.780408 0.000000 8 H 1.780079 1.780173 0.000000 9 C 3.914229 3.167905 3.167930 0.000000 10 H 4.167411 2.980903 3.472037 1.093262 0.000000 11 H 4.762046 4.166859 4.166698 1.093331 1.780389 12 H 4.166822 3.471601 2.980442 1.093259 1.780231 13 C 3.169244 3.168432 3.914054 2.966476 3.168636 14 H 4.167963 4.167208 4.761644 3.168898 3.472947 15 H 3.473394 2.981670 4.167451 3.168703 2.981738 16 H 2.982024 3.472370 4.167057 3.914047 4.167251 17 P 2.418824 2.418009 2.418243 1.816488 2.418327 11 12 13 14 15 11 H 0.000000 12 H 1.780194 0.000000 13 C 3.168888 3.914039 0.000000 14 H 2.982185 4.167539 1.093265 0.000000 15 H 3.472977 4.167345 1.093252 1.780156 0.000000 16 H 4.167526 4.761381 1.093251 1.780148 1.780209 17 P 2.418514 2.418240 1.816394 2.418454 2.418364 16 17 16 H 0.000000 17 P 2.418145 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146315 0.332499 -1.779616 2 1 0 0.287671 -0.493100 -2.349945 3 1 0 -1.199368 0.439598 -2.053272 4 1 0 0.382644 1.255800 -2.030323 5 6 0 -0.884696 -1.534198 0.403986 6 1 0 -0.456271 -2.370340 -0.155127 7 1 0 -0.801471 -1.741060 1.474197 8 1 0 -1.941330 -1.434787 0.141554 9 6 0 -0.722505 1.379608 0.934919 10 1 0 -0.638447 1.187156 2.007821 11 1 0 -0.195631 2.307594 0.696974 12 1 0 -1.778358 1.492988 0.675046 13 6 0 1.753342 -0.177886 0.440575 14 1 0 2.293320 0.741807 0.200124 15 1 0 1.850242 -0.378188 1.510944 16 1 0 2.195542 -1.006887 -0.118366 17 15 0 0.000166 -0.000048 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092238 3.3088190 3.3084906 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89088 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60228 -0.60226 -0.57880 Alpha occ. eigenvalues -- -0.57877 -0.57876 -0.53931 -0.53928 -0.53923 Alpha virt. eigenvalues -- -0.11009 -0.11004 -0.10999 -0.10153 -0.05103 Alpha virt. eigenvalues -- -0.04129 -0.04123 -0.03825 -0.03824 -0.03822 Alpha virt. eigenvalues -- 0.00636 0.00637 0.00638 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19720 0.19723 0.19728 0.24759 Alpha virt. eigenvalues -- 0.24760 0.29677 0.43573 0.43577 0.43583 Alpha virt. eigenvalues -- 0.46732 0.46737 0.46740 0.47401 0.56966 Alpha virt. eigenvalues -- 0.56969 0.57677 0.57685 0.57697 0.68543 Alpha virt. eigenvalues -- 0.68549 0.68552 0.69737 0.69739 0.69743 Alpha virt. eigenvalues -- 0.71109 0.71614 0.71616 0.71622 0.74109 Alpha virt. eigenvalues -- 0.74114 0.81612 0.81616 0.81621 1.09554 Alpha virt. eigenvalues -- 1.09568 1.09588 1.22823 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23841 1.30721 1.30726 1.50561 1.50573 Alpha virt. eigenvalues -- 1.50596 1.75108 1.85229 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87430 1.87433 1.88003 1.88007 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93275 1.93279 1.96531 Alpha virt. eigenvalues -- 1.96535 1.96545 2.14678 2.14686 2.14696 Alpha virt. eigenvalues -- 2.19109 2.19110 2.19120 2.19415 2.19418 Alpha virt. eigenvalues -- 2.41961 2.47495 2.47506 2.47513 2.61141 Alpha virt. eigenvalues -- 2.61144 2.65367 2.65371 2.65381 2.67387 Alpha virt. eigenvalues -- 2.67393 2.67398 2.95837 3.00659 3.00665 Alpha virt. eigenvalues -- 3.00670 3.22462 3.22463 3.22467 3.24336 Alpha virt. eigenvalues -- 3.24340 3.25157 3.25162 3.25166 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27337 4.27342 4.27350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135649 0.377534 0.377520 0.377526 -0.032280 -0.001789 2 H 0.377534 0.484048 -0.016364 -0.016345 -0.001788 0.000783 3 H 0.377520 -0.016364 0.484062 -0.016358 -0.001799 -0.000138 4 H 0.377526 -0.016345 -0.016358 0.484107 0.001670 0.000006 5 C -0.032280 -0.001788 -0.001799 0.001670 5.135686 0.377538 6 H -0.001789 0.000783 -0.000138 0.000006 0.377538 0.483993 7 H 0.001670 0.000005 0.000006 -0.000029 0.377523 -0.016341 8 H -0.001798 -0.000137 0.000787 0.000006 0.377510 -0.016377 9 C -0.032267 0.001669 -0.001793 -0.001800 -0.032253 0.001666 10 H 0.001669 -0.000029 0.000006 0.000006 -0.001793 0.000006 11 H -0.001796 0.000006 -0.000137 0.000788 0.001667 -0.000029 12 H -0.001795 0.000006 0.000784 -0.000138 -0.001797 0.000006 13 C -0.032261 -0.001798 0.001668 -0.001793 -0.032250 -0.001791 14 H -0.001795 -0.000138 0.000006 0.000784 0.001667 0.000006 15 H 0.001668 0.000006 -0.000029 0.000005 -0.001793 -0.000137 16 H -0.001796 0.000787 0.000006 -0.000137 -0.001796 0.000784 17 P 0.345254 -0.021449 -0.021426 -0.021470 0.345264 -0.021427 7 8 9 10 11 12 1 C 0.001670 -0.001798 -0.032267 0.001669 -0.001796 -0.001795 2 H 0.000005 -0.000137 0.001669 -0.000029 0.000006 0.000006 3 H 0.000006 0.000787 -0.001793 0.000006 -0.000137 0.000784 4 H -0.000029 0.000006 -0.001800 0.000006 0.000788 -0.000138 5 C 0.377523 0.377510 -0.032253 -0.001793 0.001667 -0.001797 6 H -0.016341 -0.016377 0.001666 0.000006 -0.000029 0.000006 7 H 0.484094 -0.016366 -0.001795 0.000786 0.000006 -0.000137 8 H -0.016366 0.484094 -0.001798 -0.000137 0.000006 0.000786 9 C -0.001795 -0.001798 5.135732 0.377524 0.377519 0.377510 10 H 0.000786 -0.000137 0.377524 0.484055 -0.016348 -0.016362 11 H 0.000006 0.000006 0.377519 -0.016348 0.484043 -0.016370 12 H -0.000137 0.000786 0.377510 -0.016362 -0.016370 0.484067 13 C -0.001793 0.001667 -0.032252 -0.001793 -0.001792 0.001668 14 H 0.000006 -0.000029 -0.001793 -0.000137 0.000783 0.000006 15 H 0.000784 0.000006 -0.001792 0.000784 -0.000137 0.000006 16 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021467 -0.021424 0.345256 -0.021454 -0.021434 -0.021428 13 14 15 16 17 1 C -0.032261 -0.001795 0.001668 -0.001796 0.345254 2 H -0.001798 -0.000138 0.000006 0.000787 -0.021449 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021426 4 H -0.001793 0.000784 0.000005 -0.000137 -0.021470 5 C -0.032250 0.001667 -0.001793 -0.001796 0.345264 6 H -0.001791 0.000006 -0.000137 0.000784 -0.021427 7 H -0.001793 0.000006 0.000784 -0.000137 -0.021467 8 H 0.001667 -0.000029 0.000006 0.000006 -0.021424 9 C -0.032252 -0.001793 -0.001792 0.001668 0.345256 10 H -0.001793 -0.000137 0.000784 0.000006 -0.021454 11 H -0.001792 0.000783 -0.000137 0.000006 -0.021434 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021428 13 C 5.135687 0.377513 0.377533 0.377516 0.345265 14 H 0.377513 0.484038 -0.016365 -0.016368 -0.021421 15 H 0.377533 -0.016365 0.484034 -0.016357 -0.021449 16 H 0.377516 -0.016368 -0.016357 0.484057 -0.021435 17 P 0.345265 -0.021421 -0.021449 -0.021435 13.150912 Mulliken atomic charges: 1 1 C -0.510914 2 H 0.193205 3 H 0.193201 4 H 0.193171 5 C -0.510974 6 H 0.193243 7 H 0.193186 8 H 0.193201 9 C -0.511000 10 H 0.193213 11 H 0.193220 12 H 0.193218 13 C -0.510994 14 H 0.193238 15 H 0.193233 16 H 0.193221 17 P 0.725333 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068662 5 C 0.068656 9 C 0.068651 13 C 0.068698 17 P 0.725333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.1300 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0004 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2616 YY= -31.2638 ZZ= -31.2674 XY= 0.0002 XZ= 0.0013 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0027 YY= 0.0005 ZZ= -0.0032 XY= 0.0002 XZ= 0.0013 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8644 YYY= -0.4072 ZZZ= -1.9996 XYY= -1.4717 XXY= -0.4416 XXZ= 0.9120 XZZ= -0.3871 YZZ= 0.8454 YYZ= 1.0911 XYZ= -0.1877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.4627 YYYY= -236.2241 ZZZZ= -232.1116 XXXY= -1.0177 XXXZ= 4.2822 YYYX= 3.1378 YYYZ= 2.2739 ZZZX= 0.8022 ZZZY= -2.0946 XXYY= -79.0710 XXZZ= -83.1738 YYZZ= -80.3568 XXYZ= -0.1527 YYXZ= -5.0661 ZZXY= -2.1169 N-N= 2.626754194220D+02 E-N=-1.693568168271D+03 KE= 4.978544637831D+02 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|MS408|05-Dec-20 12|0||# opt rb3lyp/6-31g(d,p) geom=connectivity||P(CH3)4+ optimisation ||1,1|C,-2.210223947,0.5319367736,1.4829810509|H,-2.5692747872,1.56453 85096,1.4899422289|H,-2.5717455561,0.0231150522,2.3805786058|H,-1.1170 321077,0.5345781134,1.4908098973|C,-4.6321859288,-0.324116163,0.000027 3449|H,-5.0053456909,0.7035218769,0.0003392515|H,-5.0044506539,-0.8382 895784,-0.8899803123|H,-5.0044429413,-0.8381783804,0.890192772|C,-2.21 03542584,-2.0367728109,0.000123841|H,-2.5706411014,-2.5594378146,-0.88 99525827|H,-1.1170599876,-2.0457170841,0.000541471|H,-2.5710019279,-2. 5590508959,0.8902780825|C,-2.2100343817,0.5322014292,-1.4832348361|H,- 1.1168053651,0.5368102511,-1.4907596242|H,-2.5701338501,0.0227264247,- 2.3809895471|H,-2.5704920948,1.5642927761,-1.4906437911|P,-2.815667770 1,-0.3241067599,-0.0002537686||Version=EM64W-G09RevC.01|State=1-A|HF=- 500.8270115|RMSD=5.294e-009|RMSF=3.799e-005|Dipole=0.0000497,0.0000006 ,-0.0002412|Quadrupole=0.0000464,-0.0000563,0.0000099,-0.0008372,-0.00 2167,-0.0014953|PG=C01 [X(C4H12P1)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 9 minutes 24.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 20:45:48 2012.