Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63962/Gau-14826.inp -scrdir=/home/scan-user-1/run/63962/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14827. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729192.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- P(CH3)4 Optimisation -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.55263 0.50073 1.27136 H -0.90769 1.5101 1.27038 H -0.9109 -0.00254 2.14501 H 0.51737 0.49902 1.27234 C -0.55263 0.50073 -1.24345 H 0.51737 0.50104 -1.24326 H -0.909 -0.00389 -2.1171 H -0.90959 1.50943 -1.24364 C -0.55266 -1.67716 0.01395 H -0.90912 -2.18148 0.88773 H -0.90954 -2.18163 -0.85957 H 0.51734 -1.67717 0.0137 C -2.60597 -0.22521 0.01395 H -2.96263 0.7836 0.01415 H -2.96265 -0.72943 -0.8598 H -2.96265 -0.72978 0.88751 P -1.06597 -0.22523 0.01395 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) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9854 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552633 0.500731 1.271359 2 1 0 -0.907689 1.510104 1.270382 3 1 0 -0.910902 -0.002537 2.145009 4 1 0 0.517366 0.499024 1.272338 5 6 0 -0.552633 0.500731 -1.243451 6 1 0 0.517367 0.501044 -1.243262 7 1 0 -0.908998 -0.003885 -2.117102 8 1 0 -0.909594 1.509432 -1.243640 9 6 0 -0.552659 -1.677157 0.013954 10 1 0 -0.909123 -2.181482 0.887734 11 1 0 -0.909541 -2.181629 -0.859569 12 1 0 0.517341 -1.677171 0.013698 13 6 0 -2.605975 -0.225206 0.013954 14 1 0 -2.962629 0.783604 0.014152 15 1 0 -2.962647 -0.729434 -0.859796 16 1 0 -2.962648 -0.729775 0.887507 17 15 0 -1.065975 -0.225225 0.013954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732078 3.444314 2.733879 0.000000 6 H 2.732804 3.060619 3.711324 2.515601 1.070000 7 H 3.444314 3.710419 4.262111 3.711567 1.070000 8 H 2.733152 2.514022 3.710660 3.063867 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514809 10 H 2.732859 3.711365 2.515659 3.060703 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063782 2.513961 2.732860 13 C 2.514809 2.733878 2.732078 3.444313 2.514809 14 H 2.732887 2.515690 3.060744 3.711385 2.733068 15 H 3.444314 3.711609 3.710376 4.262112 2.732887 16 H 2.733068 3.063741 2.513931 3.710598 3.444314 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733150 2.732804 3.444314 0.000000 10 H 3.711059 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514870 3.061802 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514810 2.733095 14 H 3.710970 3.062643 2.514720 3.444314 3.711033 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711074 3.710912 2.732887 2.514839 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061928 3.710987 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684108 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471197276 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625318879 A.U. after 11 cycles Convg = 0.2379D-08 -V/T = 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34923 -10.34923 Alpha occ. eigenvalues -- -6.76736 -4.92661 -4.92661 -4.92661 -1.09642 Alpha occ. eigenvalues -- -0.93470 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55762 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04976 Alpha virt. eigenvalues -- -0.04975 -0.03225 -0.03224 -0.03224 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04891 0.04892 0.04892 Alpha virt. eigenvalues -- 0.14086 0.21230 0.21231 0.21231 0.27821 Alpha virt. eigenvalues -- 0.27821 0.34500 0.42845 0.42845 0.42846 Alpha virt. eigenvalues -- 0.49730 0.49731 0.49731 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63201 0.63201 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79610 Alpha virt. eigenvalues -- 0.79611 1.08407 1.08407 1.08408 1.15483 Alpha virt. eigenvalues -- 1.23950 1.23951 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64623 Alpha virt. eigenvalues -- 1.64623 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16299 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19407 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35813 2.35814 Alpha virt. eigenvalues -- 2.50144 2.50145 2.50145 2.52015 2.68216 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00675 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36259 3.36259 3.45618 Alpha virt. eigenvalues -- 4.37818 4.37819 4.37819 4.39350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121805 0.380894 0.380903 0.380898 -0.075324 -0.007330 2 H 0.380894 0.474706 -0.010422 -0.010420 -0.007340 -0.000404 3 H 0.380903 -0.010422 0.474721 -0.010423 0.005104 0.000108 4 H 0.380898 -0.010420 -0.010423 0.474707 -0.007329 0.000899 5 C -0.075324 -0.007340 0.005104 -0.007329 5.121806 0.380888 6 H -0.007330 -0.000404 0.000108 0.000899 0.380888 0.474700 7 H 0.005104 0.000109 -0.000137 0.000107 0.380902 -0.010422 8 H -0.007339 0.000905 0.000108 -0.000398 0.380904 -0.010420 9 C -0.075309 0.005104 -0.007329 -0.007340 -0.075308 -0.007336 10 H -0.007331 0.000108 0.000899 -0.000404 0.005104 0.000108 11 H 0.005104 -0.000137 0.000107 0.000109 -0.007341 -0.000401 12 H -0.007341 0.000108 -0.000398 0.000905 -0.007334 0.000901 13 C -0.075311 -0.007330 -0.007338 0.005104 -0.075311 0.005104 14 H -0.007331 0.000899 -0.000404 0.000108 -0.007339 0.000108 15 H 0.005104 0.000107 0.000109 -0.000137 -0.007326 0.000108 16 H -0.007337 -0.000398 0.000905 0.000108 0.005104 -0.000137 17 P 0.422760 -0.024362 -0.024379 -0.024377 0.422761 -0.024364 7 8 9 10 11 12 1 C 0.005104 -0.007339 -0.075309 -0.007331 0.005104 -0.007341 2 H 0.000109 0.000905 0.005104 0.000108 -0.000137 0.000108 3 H -0.000137 0.000108 -0.007329 0.000899 0.000107 -0.000398 4 H 0.000107 -0.000398 -0.007340 -0.000404 0.000109 0.000905 5 C 0.380902 0.380904 -0.075308 0.005104 -0.007341 -0.007334 6 H -0.010422 -0.010420 -0.007336 0.000108 -0.000401 0.000901 7 H 0.474720 -0.010423 -0.007330 0.000108 0.000902 -0.000402 8 H -0.010423 0.474712 0.005104 -0.000137 0.000108 0.000108 9 C -0.007330 0.005104 5.121930 0.380881 0.380891 0.380902 10 H 0.000108 -0.000137 0.380881 0.474668 -0.010415 -0.010421 11 H 0.000902 0.000108 0.380891 -0.010415 0.474675 -0.010421 12 H -0.000402 0.000108 0.380902 -0.010421 -0.010421 0.474688 13 C -0.007337 -0.007334 -0.075284 -0.007337 -0.007331 0.005104 14 H -0.000400 0.000902 0.005102 0.000108 0.000108 -0.000137 15 H 0.000902 -0.000402 -0.007341 -0.000400 0.000902 0.000108 16 H 0.000108 0.000108 -0.007334 0.000901 -0.000402 0.000108 17 P -0.024378 -0.024376 0.422811 -0.024358 -0.024372 -0.024370 13 14 15 16 17 1 C -0.075311 -0.007331 0.005104 -0.007337 0.422760 2 H -0.007330 0.000899 0.000107 -0.000398 -0.024362 3 H -0.007338 -0.000404 0.000109 0.000905 -0.024379 4 H 0.005104 0.000108 -0.000137 0.000108 -0.024377 5 C -0.075311 -0.007339 -0.007326 0.005104 0.422761 6 H 0.005104 0.000108 0.000108 -0.000137 -0.024364 7 H -0.007337 -0.000400 0.000902 0.000108 -0.024378 8 H -0.007334 0.000902 -0.000402 0.000108 -0.024376 9 C -0.075284 0.005102 -0.007341 -0.007334 0.422811 10 H -0.007337 0.000108 -0.000400 0.000901 -0.024358 11 H -0.007331 0.000108 0.000902 -0.000402 -0.024372 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024370 13 C 5.121863 0.380878 0.380914 0.380924 0.422672 14 H 0.380878 0.474709 -0.010424 -0.010424 -0.024337 15 H 0.380914 -0.010424 0.474717 -0.010418 -0.024393 16 H 0.380924 -0.010424 -0.010418 0.474724 -0.024406 17 P 0.422672 -0.024337 -0.024393 -0.024406 13.245339 Mulliken atomic charges: 1 1 C -0.432620 2 H 0.197874 3 H 0.197866 4 H 0.197884 5 C -0.432621 6 H 0.197889 7 H 0.197866 8 H 0.197869 9 C -0.432814 10 H 0.197919 11 H 0.197914 12 H 0.197892 13 C -0.432652 14 H 0.197873 15 H 0.197870 16 H 0.197865 17 P 0.356128 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161004 5 C 0.161003 9 C 0.160911 13 C 0.160955 17 P 0.356128 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 684.0703 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1200 Y= -1.0818 Z= 0.0670 Tot= 5.2334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4024 YY= -31.6162 ZZ= -31.8590 XY= 1.1531 XZ= -0.0714 YZ= -0.0151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5568 YY= -1.6570 ZZ= -1.8998 XY= 1.1531 XZ= -0.0714 YZ= -0.0151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.4263 YYY= 22.4336 ZZZ= -1.3336 XYY= 33.0248 XXY= 5.9435 XXZ= -0.3665 XZZ= 33.2810 YZZ= 6.2165 YYZ= -0.4433 XYZ= 0.0168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.2733 YYYY= -197.1985 ZZZZ= -186.6951 XXXY= -21.9394 XXXZ= 1.3573 YYYX= -26.5471 YYYZ= 0.3130 ZZZX= 1.3867 ZZZY= 0.2646 XXYY= -100.5091 XXZZ= -99.1622 YYZZ= -63.4137 XXYZ= 0.0781 YYXZ= 0.4651 ZZXY= -3.3759 N-N= 3.004471197276D+02 E-N=-1.770961466922D+03 KE= 5.008178459494D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064751499 0.091496157 0.158585922 2 1 -0.001239129 0.017768893 0.008219948 3 1 -0.001253039 -0.001715100 0.019450059 4 1 0.017108077 0.004796429 0.008269646 5 6 0.064756123 0.091493387 -0.158585658 6 1 0.017108291 0.004811950 -0.008261440 7 1 -0.001236463 -0.001726164 -0.019450349 8 1 -0.001253598 0.017761679 -0.008228249 9 6 0.064767202 -0.183138540 0.000003170 10 1 -0.001230509 -0.016072017 0.011232362 11 1 -0.001237156 -0.016073905 -0.011226402 12 1 0.017132211 -0.009504511 -0.000003651 13 6 -0.194410872 0.000046927 -0.000002653 14 1 -0.014549639 0.012997539 0.000003260 15 1 -0.014596647 -0.006520033 -0.011245637 16 1 -0.014595870 -0.006526256 0.011240434 17 15 -0.000020481 0.000103565 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.194410872 RMS 0.055228855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.238410327 RMS 0.053283995 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=-2.60670112D-01 EMin= 4.60355380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07364645 RMS(Int)= 0.00007487 Iteration 2 RMS(Cart)= 0.00006000 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R2 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R3 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R4 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R7 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R8 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 R9 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R10 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R12 2.91018 0.23841 0.00000 0.14460 0.14460 3.05477 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R15 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R16 2.91018 0.23815 0.00000 0.14444 0.14444 3.05462 A1 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A2 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A3 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A4 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A6 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A7 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A8 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A9 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A10 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A11 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A12 1.91063 0.00958 0.00000 0.01256 0.01247 1.92311 A13 1.91063 -0.00970 0.00000 -0.01271 -0.01279 1.89784 A14 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A15 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A16 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A17 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A18 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A19 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A20 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A21 1.91063 0.00946 0.00000 0.01239 0.01231 1.92295 A22 1.91063 -0.00955 0.00000 -0.01251 -0.01259 1.89804 A23 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A24 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A25 1.91063 0.00001 0.00000 0.00002 0.00002 1.91065 A26 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A27 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91059 A28 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A29 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91059 A30 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 D1 1.04526 -0.00001 0.00000 -0.00002 -0.00002 1.04524 D2 3.13965 0.00003 0.00000 0.00005 0.00005 3.13970 D3 -1.04914 0.00003 0.00000 0.00005 0.00005 -1.04908 D4 3.13965 -0.00004 0.00000 -0.00006 -0.00006 3.13959 D5 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D6 1.04526 0.00001 0.00000 0.00002 0.00002 1.04527 D7 -1.04914 -0.00001 0.00000 -0.00002 -0.00002 -1.04916 D8 1.04526 0.00003 0.00000 0.00005 0.00005 1.04531 D9 3.13965 0.00004 0.00000 0.00006 0.00006 3.13971 D10 1.04682 0.00002 0.00000 0.00003 0.00003 1.04686 D11 -1.04757 -0.00002 0.00000 -0.00004 -0.00004 -1.04761 D12 3.14122 -0.00003 0.00000 -0.00004 -0.00004 3.14118 D13 3.14122 0.00005 0.00000 0.00007 0.00007 3.14129 D14 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D15 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D16 -1.04757 0.00002 0.00000 0.00004 0.00004 -1.04754 D17 3.14122 -0.00002 0.00000 -0.00004 -0.00004 3.14118 D18 1.04682 -0.00003 0.00000 -0.00004 -0.00004 1.04678 D19 1.04694 -0.00001 0.00000 -0.00002 -0.00002 1.04692 D20 3.14134 0.00003 0.00000 0.00004 0.00004 3.14138 D21 -1.04745 0.00001 0.00000 0.00001 0.00001 -1.04744 D22 3.14134 -0.00003 0.00000 -0.00005 -0.00005 3.14129 D23 -1.04745 0.00001 0.00000 0.00002 0.00002 -1.04743 D24 1.04694 -0.00001 0.00000 -0.00002 -0.00002 1.04693 D25 -1.04745 -0.00002 0.00000 -0.00003 -0.00003 -1.04748 D26 1.04694 0.00002 0.00000 0.00003 0.00003 1.04698 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04700 -0.00001 0.00000 -0.00002 -0.00002 1.04698 D29 -1.04739 0.00001 0.00000 0.00002 0.00002 -1.04738 D30 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D31 3.14140 -0.00001 0.00000 -0.00002 -0.00002 3.14138 D32 1.04700 0.00001 0.00000 0.00002 0.00002 1.04702 D33 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D34 -1.04739 -0.00001 0.00000 -0.00002 -0.00002 -1.04741 D35 3.14140 0.00001 0.00000 0.00002 0.00002 3.14141 D36 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 Item Value Threshold Converged? Maximum Force 0.238410 0.000450 NO RMS Force 0.053284 0.000300 NO Maximum Displacement 0.173240 0.001800 NO RMS Displacement 0.073653 0.001200 NO Predicted change in Energy=-1.158165D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527184 0.536784 1.333800 2 1 0 -0.878541 1.555765 1.344460 3 1 0 -0.881744 0.038819 2.221579 4 1 0 0.550614 0.541914 1.346577 5 6 0 -0.527183 0.536784 -1.305892 6 1 0 0.550616 0.543929 -1.317505 7 1 0 -0.879844 0.037475 -2.193673 8 1 0 -0.880442 1.555094 -1.317713 9 6 0 -0.527180 -1.749321 0.013956 10 1 0 -0.879872 -2.268646 0.890196 11 1 0 -0.880292 -2.268797 -0.862026 12 1 0 0.550627 -1.762831 0.013699 13 6 0 -2.682400 -0.225164 0.013953 14 1 0 -3.054135 0.786593 0.014152 15 1 0 -3.054321 -0.730825 -0.862303 16 1 0 -3.054322 -0.731169 0.890010 17 15 0 -1.065966 -0.225236 0.013954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077909 0.000000 3 H 1.077884 1.752276 0.000000 4 H 1.077886 1.752251 1.752251 0.000000 5 C 2.639692 2.861143 3.580046 2.863087 0.000000 6 H 2.862014 3.186277 3.851222 2.664083 1.077886 7 H 3.580048 3.850141 4.415252 3.851498 1.077884 8 H 2.862214 2.662174 3.850413 3.189498 1.077908 9 C 2.639748 3.580125 2.862999 2.861342 2.639749 10 H 2.862099 3.851295 2.664016 3.186506 3.580172 11 H 3.580170 4.415411 3.851456 3.850391 2.862339 12 H 2.862267 3.850523 3.189414 2.662407 2.862031 13 C 2.639606 2.862842 2.861059 3.580039 2.639605 14 H 2.861705 2.663560 3.186092 3.850901 2.861888 15 H 3.579962 3.851274 3.850035 4.415266 2.861822 16 H 2.862007 3.189140 2.661964 3.850293 3.579961 17 P 1.616464 2.230995 2.230980 2.231084 1.616464 6 7 8 9 10 6 H 0.000000 7 H 1.752250 0.000000 8 H 1.752251 1.752276 0.000000 9 C 2.862417 2.861929 3.580125 0.000000 10 H 3.851080 3.850772 4.415410 1.077909 0.000000 11 H 3.188476 2.663113 3.850946 1.077908 1.752222 12 H 2.663314 3.187450 3.850875 1.077892 1.752263 13 C 3.580039 2.862132 2.861766 2.639703 2.862294 14 H 3.850509 3.187978 2.662592 3.579994 3.850890 15 H 3.850685 2.662927 3.187251 2.862099 3.188162 16 H 4.415266 3.850749 3.850557 2.861914 2.663094 17 P 2.231084 2.230981 2.230994 1.616517 2.231133 11 12 13 14 15 11 H 0.000000 12 H 1.752262 0.000000 13 C 2.862057 3.580068 0.000000 14 H 3.850803 4.415186 1.077886 0.000000 15 H 2.663036 3.850723 1.077888 1.752349 0.000000 16 H 3.187528 3.850702 1.077888 1.752349 1.752313 17 P 2.231133 2.231047 1.616434 2.230832 2.230920 16 17 16 H 0.000000 17 P 2.230919 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0841777 4.0840242 4.0838124 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4801061738 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737324799 A.U. after 11 cycles Convg = 0.2764D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037253917 0.052635070 0.091222354 2 1 -0.001260736 0.011672206 0.004685781 3 1 -0.001281414 -0.001787683 0.012417255 4 1 0.011410533 0.002741947 0.004661536 5 6 0.037258218 0.052632486 -0.091222104 6 1 0.011410455 0.002751357 -0.004656635 7 1 -0.001270745 -0.001794340 -0.012416970 8 1 -0.001270712 0.011668191 -0.004690999 9 6 0.037263169 -0.105351052 0.000002955 10 1 -0.001264356 -0.009920752 0.007779803 11 1 -0.001268932 -0.009922330 -0.007776576 12 1 0.011440524 -0.005399348 -0.000002334 13 6 -0.111848350 0.000030920 -0.000002531 14 1 -0.008851750 0.008955114 0.000001944 15 1 -0.008846049 -0.004504374 -0.007779262 16 1 -0.008845308 -0.004508666 0.007776478 17 15 -0.000028464 0.000101253 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.111848350 RMS 0.031891780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138514851 RMS 0.031018244 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)= 0.10802079 RMS(Int)= 0.01970786 Iteration 2 RMS(Cart)= 0.03938662 RMS(Int)= 0.00024855 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03695 0.01149 0.02989 0.00000 0.02989 2.06684 R2 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R3 2.03691 0.01148 0.02980 0.00000 0.02980 2.06671 R4 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 R5 2.03691 0.01148 0.02980 0.00000 0.02980 2.06671 R6 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R7 2.03695 0.01149 0.02989 0.00000 0.02989 2.06684 R8 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 R9 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R10 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R11 2.03692 0.01150 0.02983 0.00000 0.02983 2.06675 R12 3.05477 0.13851 0.28919 0.00000 0.28919 3.34396 R13 2.03691 0.01147 0.02980 0.00000 0.02980 2.06671 R14 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R15 2.03691 0.01148 0.02981 0.00000 0.02981 2.06672 R16 3.05462 0.13839 0.28888 0.00000 0.28888 3.34350 A1 1.89796 -0.00535 -0.02534 0.00000 -0.02578 1.87218 A2 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A3 1.92311 0.00524 0.02495 0.00000 0.02448 1.94758 A4 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87214 A5 1.92311 0.00518 0.02496 0.00000 0.02448 1.94760 A6 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A7 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A8 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A9 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A10 1.89796 -0.00535 -0.02534 0.00000 -0.02578 1.87218 A11 1.92311 0.00518 0.02496 0.00000 0.02449 1.94760 A12 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A13 1.89784 -0.00538 -0.02558 0.00000 -0.02603 1.87182 A14 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A15 1.92323 0.00523 0.02520 0.00000 0.02472 1.94795 A16 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A17 1.92323 0.00524 0.02520 0.00000 0.02472 1.94795 A18 1.92313 0.00522 0.02500 0.00000 0.02452 1.94765 A19 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87261 A20 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87261 A21 1.92295 0.00518 0.02462 0.00000 0.02416 1.94710 A22 1.89804 -0.00530 -0.02518 0.00000 -0.02562 1.87242 A23 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A24 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A25 1.91065 -0.00001 0.00004 0.00000 0.00004 1.91069 A26 1.91067 0.00001 0.00007 0.00000 0.00007 1.91073 A27 1.91059 0.00001 -0.00009 0.00000 -0.00009 1.91049 A28 1.91067 0.00001 0.00007 0.00000 0.00007 1.91074 A29 1.91059 0.00001 -0.00010 0.00000 -0.00010 1.91049 A30 1.91064 -0.00002 0.00002 0.00000 0.00002 1.91066 D1 1.04524 0.00001 -0.00004 0.00000 -0.00004 1.04519 D2 3.13970 0.00002 0.00010 0.00000 0.00010 3.13981 D3 -1.04908 0.00001 0.00011 0.00000 0.00011 -1.04897 D4 3.13959 0.00001 -0.00012 0.00000 -0.00012 3.13947 D5 -1.04912 0.00002 0.00003 0.00000 0.00002 -1.04910 D6 1.04527 0.00000 0.00003 0.00000 0.00003 1.04530 D7 -1.04916 0.00002 -0.00004 0.00000 -0.00004 -1.04919 D8 1.04531 0.00003 0.00011 0.00000 0.00011 1.04542 D9 3.13971 0.00002 0.00011 0.00000 0.00011 3.13983 D10 1.04686 -0.00002 0.00006 0.00000 0.00006 1.04692 D11 -1.04761 -0.00002 -0.00008 0.00000 -0.00008 -1.04769 D12 3.14118 -0.00001 -0.00009 0.00000 -0.00009 3.14109 D13 3.14129 0.00000 0.00015 0.00000 0.00015 3.14144 D14 1.04682 -0.00001 0.00000 0.00000 0.00000 1.04683 D15 -1.04757 0.00000 -0.00001 0.00000 0.00000 -1.04758 D16 -1.04754 -0.00001 0.00007 0.00000 0.00007 -1.04747 D17 3.14118 -0.00001 -0.00007 0.00000 -0.00008 3.14111 D18 1.04678 0.00000 -0.00008 0.00000 -0.00008 1.04670 D19 1.04692 0.00001 -0.00004 0.00000 -0.00004 1.04689 D20 3.14138 0.00000 0.00009 0.00000 0.00009 3.14147 D21 -1.04744 0.00001 0.00003 0.00000 0.00003 -1.04741 D22 3.14129 -0.00001 -0.00009 0.00000 -0.00009 3.14120 D23 -1.04743 -0.00001 0.00003 0.00000 0.00003 -1.04740 D24 1.04693 -0.00001 -0.00003 0.00000 -0.00003 1.04690 D25 -1.04748 0.00000 -0.00006 0.00000 -0.00006 -1.04755 D26 1.04698 0.00000 0.00006 0.00000 0.00006 1.04704 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04698 0.00000 -0.00004 0.00000 -0.00004 1.04695 D29 -1.04738 0.00000 0.00003 0.00000 0.00003 -1.04734 D30 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D31 3.14138 0.00000 -0.00004 0.00000 -0.00004 3.14134 D32 1.04702 0.00000 0.00003 0.00000 0.00003 1.04705 D33 -1.04739 0.00000 0.00000 0.00000 -0.00001 -1.04740 D34 -1.04741 0.00000 -0.00004 0.00000 -0.00004 -1.04745 D35 3.14141 0.00000 0.00003 0.00000 0.00003 3.14145 D36 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 Item Value Threshold Converged? Maximum Force 0.138515 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346267 0.001800 NO RMS Displacement 0.147228 0.001200 NO Predicted change in Energy=-4.726953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476288 0.608888 1.458685 2 1 0 -0.820060 1.646628 1.492676 3 1 0 -0.823241 0.121806 2.374352 4 1 0 0.616600 0.627727 1.495112 5 6 0 -0.476287 0.608888 -1.430777 6 1 0 0.616603 0.629730 -1.466049 7 1 0 -0.821349 0.120471 -2.346448 8 1 0 -0.821949 1.645959 -1.465920 9 6 0 -0.476218 -1.893660 0.013959 10 1 0 -0.821169 -2.442801 0.894691 11 1 0 -0.821592 -2.442957 -0.866508 12 1 0 0.616705 -1.934220 0.013701 13 6 0 -2.835239 -0.225073 0.013951 14 1 0 -3.237035 0.792102 0.014151 15 1 0 -3.237557 -0.733353 -0.866899 16 1 0 -3.237559 -0.733703 0.894595 17 15 0 -1.065937 -0.225266 0.013954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093727 0.000000 3 H 1.093651 1.761376 0.000000 4 H 1.093657 1.761294 1.761295 0.000000 5 C 2.889461 3.121163 3.851835 3.123393 0.000000 6 H 3.122325 3.442693 4.132774 2.961162 1.093658 7 H 3.851838 4.131347 4.720801 4.133109 1.093651 8 H 3.122228 2.958596 4.131674 3.445857 1.093724 9 C 2.889633 3.852074 3.123138 3.121772 2.889638 10 H 3.122473 4.132919 2.960846 3.443229 3.852214 11 H 3.852209 4.721277 4.132939 4.132160 3.122722 12 H 3.122501 4.132086 3.445775 2.959418 3.122266 13 C 2.889186 3.122634 3.120890 3.851792 2.889184 14 H 3.121212 2.959395 3.441837 4.131678 3.121396 15 H 3.851565 4.132336 4.131093 4.720822 3.121567 16 H 3.121757 3.444993 2.958125 4.131423 3.851561 17 P 1.769392 2.398137 2.398091 2.398408 1.769391 6 7 8 9 10 6 H 0.000000 7 H 1.761293 0.000000 8 H 1.761293 1.761375 0.000000 9 C 3.122848 3.122076 3.852074 0.000000 10 H 4.132884 4.132233 4.721275 1.093726 0.000000 11 H 3.445179 2.959964 4.132617 1.093724 1.761199 12 H 2.960321 3.443844 4.132394 1.093676 1.761330 13 C 3.851792 3.121961 3.121556 2.889492 3.122578 14 H 4.131329 3.443698 2.958432 3.851678 4.132354 15 H 4.131770 2.959078 3.443126 3.122053 3.444465 16 H 4.720821 4.131833 4.131584 3.121862 2.959722 17 P 2.398409 2.398094 2.398132 1.769550 2.398556 11 12 13 14 15 11 H 0.000000 12 H 1.761329 0.000000 13 C 3.122337 3.851896 0.000000 14 H 4.132254 4.720609 1.093657 0.000000 15 H 2.959667 4.131934 1.093665 1.761608 0.000000 16 H 3.443825 4.131897 1.093663 1.761607 1.761494 17 P 2.398556 2.398293 1.769302 2.397646 2.397913 16 17 16 H 0.000000 17 P 2.397911 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4487896 3.4484198 3.4478971 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4188036721 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822930069 A.U. after 11 cycles Convg = 0.3887D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008416645 0.011928536 0.020623899 2 1 -0.001350900 0.000102059 -0.002143385 3 1 -0.001369341 -0.001962763 -0.000968759 4 1 0.000598237 -0.001231678 -0.002201413 5 6 0.008420399 0.011925436 -0.020623998 6 1 0.000598599 -0.001234002 0.002199933 7 1 -0.001371759 -0.001961404 0.000968982 8 1 -0.001349556 0.000104010 0.002144722 9 6 0.008435377 -0.023854695 0.000002793 10 1 -0.001355739 0.001823568 0.001202230 11 1 -0.001356842 0.001822853 -0.001202980 12 1 0.000579827 0.002509162 -0.000000265 13 6 -0.025242131 -0.000009953 -0.000002534 14 1 0.002097997 0.001333258 0.000000254 15 1 0.002148258 -0.000675866 -0.001193857 16 1 0.002148106 -0.000677156 0.001194340 17 15 -0.000047178 0.000058635 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.025242131 RMS 0.007185199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018847767 RMS 0.004369473 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08282 Eigenvalues --- 0.08283 0.08283 0.08283 0.08284 0.08284 Eigenvalues --- 0.08286 0.08287 0.08310 0.08312 0.08313 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16258 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37568 0.41175 0.64821 0.64821 0.64821 RFO step: Lambda=-1.74143578D-03 EMin= 4.60355380D-02 Quartic linear search produced a step of 0.22312. Iteration 1 RMS(Cart)= 0.02494560 RMS(Int)= 0.00013866 Iteration 2 RMS(Cart)= 0.00013120 RMS(Int)= 0.00008677 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 0.00045 0.00667 -0.00207 0.00460 2.07145 R2 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R3 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R4 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 R5 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R6 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R7 2.06684 0.00045 0.00667 -0.00206 0.00460 2.07144 R8 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 R9 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R10 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R11 2.06675 0.00048 0.00666 -0.00199 0.00467 2.07142 R12 3.34396 0.01879 0.06452 0.00848 0.07300 3.41697 R13 2.06671 0.00047 0.00665 -0.00200 0.00465 2.07137 R14 2.06673 0.00048 0.00665 -0.00198 0.00468 2.07140 R15 2.06672 0.00048 0.00665 -0.00197 0.00468 2.07140 R16 3.34350 0.01885 0.06445 0.00861 0.07307 3.41656 A1 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A2 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A3 1.94758 -0.00237 0.00546 -0.01933 -0.01403 1.93355 A4 1.87214 0.00262 -0.00576 0.02128 0.01536 1.88750 A5 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A6 1.94801 -0.00246 0.00552 -0.02001 -0.01465 1.93336 A7 1.87214 0.00262 -0.00576 0.02128 0.01536 1.88750 A8 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A9 1.94801 -0.00246 0.00552 -0.02001 -0.01465 1.93336 A10 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A11 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A12 1.94758 -0.00237 0.00546 -0.01933 -0.01404 1.93354 A13 1.87182 0.00261 -0.00581 0.02132 0.01536 1.88718 A14 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A15 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A16 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A17 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A18 1.94765 -0.00242 0.00547 -0.01976 -0.01446 1.93319 A19 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88751 A20 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88752 A21 1.94710 -0.00232 0.00539 -0.01901 -0.01378 1.93332 A22 1.87242 0.00259 -0.00572 0.02106 0.01519 1.88761 A23 1.94745 -0.00241 0.00544 -0.01960 -0.01432 1.93313 A24 1.94745 -0.00241 0.00544 -0.01961 -0.01432 1.93313 A25 1.91069 -0.00002 0.00001 -0.00013 -0.00013 1.91056 A26 1.91073 -0.00002 0.00001 -0.00031 -0.00029 1.91044 A27 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A28 1.91074 -0.00002 0.00002 -0.00031 -0.00029 1.91044 A29 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A30 1.91066 -0.00001 0.00000 -0.00003 -0.00002 1.91064 D1 1.04519 0.00003 -0.00001 0.00054 0.00053 1.04573 D2 3.13981 -0.00001 0.00002 -0.00011 -0.00008 3.13973 D3 -1.04897 -0.00002 0.00002 -0.00009 -0.00006 -1.04904 D4 3.13947 0.00005 -0.00003 0.00078 0.00075 3.14022 D5 -1.04910 0.00001 0.00001 0.00014 0.00014 -1.04896 D6 1.04530 0.00000 0.00001 0.00015 0.00016 1.04546 D7 -1.04919 0.00004 -0.00001 0.00066 0.00065 -1.04854 D8 1.04542 0.00000 0.00002 0.00002 0.00004 1.04546 D9 3.13983 -0.00001 0.00003 0.00003 0.00006 3.13988 D10 1.04692 -0.00004 0.00001 -0.00057 -0.00056 1.04636 D11 -1.04769 0.00001 -0.00002 0.00007 0.00005 -1.04764 D12 3.14109 0.00001 -0.00002 0.00006 0.00004 3.14112 D13 3.14144 -0.00005 0.00003 -0.00069 -0.00066 3.14078 D14 1.04683 0.00000 0.00000 -0.00005 -0.00005 1.04678 D15 -1.04758 0.00000 0.00000 -0.00006 -0.00006 -1.04764 D16 -1.04747 -0.00003 0.00002 -0.00046 -0.00044 -1.04791 D17 3.14111 0.00002 -0.00002 0.00019 0.00017 3.14128 D18 1.04670 0.00002 -0.00002 0.00018 0.00016 1.04685 D19 1.04689 0.00002 -0.00001 0.00018 0.00018 1.04706 D20 3.14147 -0.00003 0.00002 -0.00036 -0.00034 3.14114 D21 -1.04741 -0.00001 0.00001 -0.00009 -0.00008 -1.04749 D22 3.14120 0.00003 -0.00002 0.00036 0.00034 3.14153 D23 -1.04740 -0.00002 0.00001 -0.00018 -0.00018 -1.04758 D24 1.04690 0.00001 -0.00001 0.00009 0.00008 1.04698 D25 -1.04755 0.00002 -0.00001 0.00027 0.00026 -1.04729 D26 1.04704 -0.00002 0.00001 -0.00027 -0.00026 1.04678 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04695 0.00001 -0.00001 0.00015 0.00015 1.04709 D29 -1.04734 -0.00001 0.00001 -0.00016 -0.00015 -1.04749 D30 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D31 3.14134 0.00001 -0.00001 0.00016 0.00015 3.14149 D32 1.04705 -0.00001 0.00001 -0.00015 -0.00015 1.04690 D33 -1.04740 0.00000 0.00000 0.00000 0.00000 -1.04740 D34 -1.04745 0.00001 -0.00001 0.00015 0.00014 -1.04731 D35 3.14145 -0.00001 0.00001 -0.00016 -0.00015 3.14129 D36 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 Item Value Threshold Converged? Maximum Force 0.018848 0.000450 NO RMS Force 0.004369 0.000300 NO Maximum Displacement 0.073689 0.001800 NO RMS Displacement 0.024846 0.001200 NO Predicted change in Energy=-1.880260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463269 0.627083 1.490136 2 1 0 -0.815115 1.665030 1.511110 3 1 0 -0.818236 0.127901 2.399181 4 1 0 0.632621 0.637950 1.512375 5 6 0 -0.463260 0.627076 -1.462228 6 1 0 0.632633 0.639881 -1.483347 7 1 0 -0.816396 0.126598 -2.371273 8 1 0 -0.816935 1.664377 -1.484321 9 6 0 -0.463437 -1.929776 0.013963 10 1 0 -0.816599 -2.467303 0.901657 11 1 0 -0.817022 -2.467462 -0.873464 12 1 0 0.632431 -1.954438 0.013706 13 6 0 -2.874233 -0.225137 0.013945 14 1 0 -3.263011 0.799719 0.014147 15 1 0 -3.262736 -0.737468 -0.873807 16 1 0 -3.262742 -0.737823 0.901490 17 15 0 -1.066266 -0.225041 0.013954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096162 0.000000 3 H 1.096151 1.775231 0.000000 4 H 1.096170 1.775059 1.775264 0.000000 5 C 2.952364 3.168894 3.909689 3.170069 0.000000 6 H 3.169033 3.480471 4.176263 2.995723 1.096171 7 H 3.909689 4.176084 4.770455 4.176584 1.096151 8 H 3.169930 2.995432 4.176404 3.483526 1.096161 9 C 2.952391 3.909956 3.170045 3.168564 2.952395 10 H 3.169601 4.177034 2.996276 3.480778 3.909985 11 H 3.909982 4.771131 4.176856 4.175797 3.169852 12 H 3.169330 4.175902 3.482968 2.994410 3.169091 13 C 2.952654 3.170836 3.168771 3.910018 2.952651 14 H 3.169685 2.996975 3.480898 4.176937 3.169873 15 H 3.909890 4.177401 4.175751 4.770686 3.169430 16 H 3.169625 3.483708 2.994690 4.176097 3.909887 17 P 1.807992 2.424237 2.423922 2.424095 1.807992 6 7 8 9 10 6 H 0.000000 7 H 1.775262 0.000000 8 H 1.775061 1.775232 0.000000 9 C 3.169613 3.169007 3.909956 0.000000 10 H 4.176495 4.176170 4.771129 1.096201 0.000000 11 H 3.482678 2.995427 4.176751 1.096201 1.775120 12 H 2.995274 3.481083 4.176192 1.096146 1.775154 13 C 3.910020 3.169808 3.169786 2.952581 3.170047 14 H 4.176611 3.482706 2.996052 3.909956 4.176845 15 H 4.176425 2.995596 3.481886 3.169512 3.482555 16 H 4.770688 4.176459 4.176677 3.169316 2.995783 17 P 2.424100 2.423921 2.424231 1.808182 2.424476 11 12 13 14 15 11 H 0.000000 12 H 1.775156 0.000000 13 C 3.169801 3.909882 0.000000 14 H 4.176744 4.770729 1.096119 0.000000 15 H 2.995729 4.176245 1.096140 1.775220 0.000000 16 H 3.481904 4.176205 1.096139 1.775222 1.775297 17 P 2.424476 2.424126 1.807968 2.424010 2.423878 16 17 16 H 0.000000 17 P 2.423876 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3253991 3.3250903 3.3250199 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1441419275 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826589288 A.U. after 10 cycles Convg = 0.3845D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002780991 0.003917154 0.006802404 2 1 -0.000288568 -0.001742418 -0.001444879 3 1 -0.000259883 -0.000404825 -0.002234961 4 1 -0.001546047 -0.000832021 -0.001480493 5 6 0.002784288 0.003915195 -0.006802504 6 1 -0.001546427 -0.000837886 0.001477069 7 1 -0.000265746 -0.000400736 0.002235108 8 1 -0.000283299 -0.001740357 0.001448082 9 6 0.002785594 -0.007893360 0.000001787 10 1 -0.000264624 0.002137962 -0.000770118 11 1 -0.000264191 0.002138069 0.000769606 12 1 -0.001545273 0.001708255 0.000000186 13 6 -0.008289587 -0.000024222 -0.000001713 14 1 0.002067484 -0.000903353 -0.000000089 15 1 0.002099709 0.000442359 0.000768400 16 1 0.002099721 0.000442509 -0.000768078 17 15 -0.000064143 0.000077674 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289587 RMS 0.002582626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002037060 RMS 0.001174821 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.66D-03 DEPred=-1.88D-03 R= 1.95D+00 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9121D-01 Trust test= 1.95D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08309 Eigenvalues --- 0.08312 0.08314 0.08392 0.08393 0.08393 Eigenvalues --- 0.08393 0.08394 0.08394 0.08394 0.08395 Eigenvalues --- 0.14011 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.27820 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38327 0.64821 0.64821 0.64821 RFO step: Lambda=-4.73606664D-04 EMin= 4.60350865D-02 Quartic linear search produced a step of 0.23354. Iteration 1 RMS(Cart)= 0.00541339 RMS(Int)= 0.00008621 Iteration 2 RMS(Cart)= 0.00007387 RMS(Int)= 0.00005383 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00159 0.00107 -0.00513 -0.00406 2.06739 R2 2.07142 -0.00158 0.00110 -0.00515 -0.00404 2.06738 R3 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R4 3.41661 0.00201 0.01703 -0.00087 0.01616 3.43277 R5 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R6 2.07142 -0.00159 0.00110 -0.00515 -0.00404 2.06738 R7 2.07144 -0.00159 0.00108 -0.00513 -0.00406 2.06739 R8 3.41661 0.00201 0.01703 -0.00087 0.01616 3.43277 R9 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R10 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R11 2.07142 -0.00159 0.00109 -0.00515 -0.00406 2.06735 R12 3.41697 0.00204 0.01705 -0.00083 0.01622 3.43319 R13 2.07137 -0.00157 0.00109 -0.00509 -0.00400 2.06737 R14 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06739 R15 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06738 R16 3.41656 0.00202 0.01706 -0.00088 0.01618 3.43275 A1 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A2 1.88717 0.00171 0.00353 0.00941 0.01284 1.90001 A3 1.93355 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A4 1.88750 0.00171 0.00359 0.00937 0.01285 1.90036 A5 1.93315 -0.00163 -0.00337 -0.00891 -0.01239 1.92076 A6 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92065 A7 1.88750 0.00171 0.00359 0.00937 0.01285 1.90035 A8 1.88717 0.00171 0.00353 0.00941 0.01285 1.90002 A9 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92066 A10 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A11 1.93315 -0.00163 -0.00338 -0.00891 -0.01239 1.92076 A12 1.93354 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A13 1.88718 0.00171 0.00359 0.00947 0.01296 1.90013 A14 1.88730 0.00171 0.00355 0.00942 0.01288 1.90018 A15 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A16 1.88730 0.00171 0.00356 0.00942 0.01288 1.90018 A17 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A18 1.93319 -0.00166 -0.00338 -0.00919 -0.01267 1.92052 A19 1.88751 0.00169 0.00348 0.00932 0.01270 1.90022 A20 1.88752 0.00169 0.00348 0.00932 0.01270 1.90022 A21 1.93332 -0.00159 -0.00322 -0.00878 -0.01209 1.92123 A22 1.88761 0.00171 0.00355 0.00940 0.01285 1.90046 A23 1.93313 -0.00163 -0.00335 -0.00901 -0.01245 1.92068 A24 1.93313 -0.00163 -0.00335 -0.00901 -0.01245 1.92067 A25 1.91056 -0.00001 -0.00003 -0.00002 -0.00005 1.91051 A26 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91017 A27 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A28 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91018 A29 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A30 1.91064 -0.00001 -0.00001 -0.00004 -0.00004 1.91060 D1 1.04573 0.00003 0.00012 0.00042 0.00055 1.04627 D2 3.13973 -0.00001 -0.00002 0.00004 0.00003 3.13975 D3 -1.04904 -0.00001 -0.00002 0.00002 0.00000 -1.04903 D4 3.14022 0.00004 0.00018 0.00058 0.00075 3.14098 D5 -1.04896 0.00001 0.00003 0.00020 0.00023 -1.04873 D6 1.04546 0.00000 0.00004 0.00017 0.00021 1.04567 D7 -1.04854 0.00003 0.00015 0.00045 0.00060 -1.04794 D8 1.04546 0.00000 0.00001 0.00007 0.00008 1.04554 D9 3.13988 -0.00001 0.00001 0.00004 0.00006 3.13994 D10 1.04636 -0.00003 -0.00013 -0.00037 -0.00050 1.04586 D11 -1.04764 0.00001 0.00001 0.00001 0.00002 -1.04762 D12 3.14112 0.00001 0.00001 0.00003 0.00004 3.14117 D13 3.14078 -0.00004 -0.00015 -0.00050 -0.00065 3.14013 D14 1.04678 0.00000 -0.00001 -0.00012 -0.00013 1.04665 D15 -1.04764 0.00000 -0.00001 -0.00009 -0.00011 -1.04775 D16 -1.04791 -0.00002 -0.00010 -0.00035 -0.00045 -1.04836 D17 3.14128 0.00001 0.00004 0.00003 0.00007 3.14135 D18 1.04685 0.00001 0.00004 0.00006 0.00010 1.04695 D19 1.04706 0.00001 0.00004 0.00006 0.00010 1.04717 D20 3.14114 -0.00002 -0.00008 -0.00021 -0.00028 3.14085 D21 -1.04749 -0.00001 -0.00002 -0.00007 -0.00009 -1.04758 D22 3.14153 0.00002 0.00008 0.00021 0.00029 -3.14137 D23 -1.04758 -0.00001 -0.00004 -0.00006 -0.00010 -1.04768 D24 1.04698 0.00001 0.00002 0.00007 0.00009 1.04707 D25 -1.04729 0.00001 0.00006 0.00013 0.00019 -1.04710 D26 1.04678 -0.00001 -0.00006 -0.00013 -0.00019 1.04659 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04709 0.00001 0.00003 0.00013 0.00016 1.04725 D29 -1.04749 -0.00001 -0.00004 -0.00013 -0.00016 -1.04766 D30 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D31 3.14149 0.00001 0.00003 0.00014 0.00017 -3.14152 D32 1.04690 -0.00001 -0.00003 -0.00011 -0.00015 1.04675 D33 -1.04740 0.00000 0.00000 0.00001 0.00001 -1.04739 D34 -1.04731 0.00001 0.00003 0.00011 0.00015 -1.04716 D35 3.14129 -0.00001 -0.00004 -0.00014 -0.00018 3.14112 D36 1.04699 0.00000 0.00000 -0.00001 -0.00002 1.04698 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.016752 0.001800 NO RMS Displacement 0.005437 0.001200 NO Predicted change in Energy=-3.328076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460308 0.631077 1.497093 2 1 0 -0.817817 1.664984 1.506712 3 1 0 -0.820643 0.123478 2.396737 4 1 0 0.633680 0.635002 1.506929 5 6 0 -0.460290 0.631065 -1.469184 6 1 0 0.633699 0.636844 -1.477945 7 1 0 -0.818871 0.122220 -2.368826 8 1 0 -0.819553 1.664353 -1.479882 9 6 0 -0.460707 -1.937596 0.013969 10 1 0 -0.819513 -2.462906 0.904073 11 1 0 -0.819931 -2.463069 -0.875870 12 1 0 0.633236 -1.948243 0.013714 13 6 0 -2.883098 -0.225186 0.013940 14 1 0 -3.258872 0.802256 0.014140 15 1 0 -3.258002 -0.738962 -0.876198 16 1 0 -3.258013 -0.739317 0.903867 17 15 0 -1.066567 -0.224832 0.013954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094015 0.000000 3 H 1.094011 1.779998 0.000000 4 H 1.094039 1.779805 1.780020 0.000000 5 C 2.966276 3.170610 3.915718 3.170809 0.000000 6 H 3.169816 3.474499 4.170350 2.984875 1.094039 7 H 3.915715 4.171320 4.765564 4.170650 1.094011 8 H 3.171607 2.986594 4.171627 3.477426 1.094014 9 C 2.966099 3.915915 3.170988 3.169365 2.966102 10 H 3.170715 4.171649 2.986207 3.474512 3.915871 11 H 3.915868 4.766290 4.171353 4.169983 3.170966 12 H 3.170038 4.170132 3.476290 2.983763 3.169797 13 C 2.966958 3.172774 3.170649 3.916206 2.966954 14 H 3.171816 2.988448 3.475985 4.172332 3.172005 15 H 3.916198 4.172735 4.170927 4.765738 3.171088 16 H 3.171286 3.478311 2.985608 4.171057 3.916194 17 P 1.816543 2.421075 2.420631 2.420563 1.816543 6 7 8 9 10 6 H 0.000000 7 H 1.780019 0.000000 8 H 1.779808 1.779998 0.000000 9 C 3.170375 3.169990 3.915916 0.000000 10 H 4.170646 4.170701 4.766288 1.094064 0.000000 11 H 3.476348 2.985403 4.171383 1.094064 1.779943 12 H 2.984581 3.474468 4.170404 1.093995 1.779914 13 C 3.916207 3.171639 3.171763 2.966534 3.171453 14 H 4.172025 3.477726 2.987573 3.916186 4.171778 15 H 4.171364 2.986458 3.476549 3.170801 3.476719 16 H 4.765740 4.171592 4.172048 3.170601 2.986142 17 P 2.420569 2.420628 2.421070 1.816763 2.421224 11 12 13 14 15 11 H 0.000000 12 H 1.779916 0.000000 13 C 3.171205 3.915805 0.000000 14 H 4.171677 4.765894 1.094003 0.000000 15 H 2.986090 4.170855 1.094013 1.779903 0.000000 16 H 3.476065 4.170814 1.094013 1.779905 1.780066 17 P 2.421223 2.420636 1.816531 2.420973 2.420555 16 17 16 H 0.000000 17 P 2.420553 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3071052 3.3061473 3.3058692 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5660031690 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. SCF Done: E(RB3LYP) = -500.826991234 A.U. after 7 cycles Convg = 0.9713D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324501 0.000448143 0.000783069 2 1 -0.000004421 -0.000470119 -0.000240881 3 1 0.000027743 0.000007138 -0.000532159 4 1 -0.000448262 -0.000130707 -0.000262934 5 6 0.000327083 0.000446475 -0.000783139 6 1 -0.000448489 -0.000135155 0.000260353 7 1 0.000023373 0.000010250 0.000532195 8 1 -0.000000364 -0.000468674 0.000243313 9 6 0.000322551 -0.000938725 0.000001447 10 1 0.000027701 0.000452804 -0.000277740 11 1 0.000027979 0.000452890 0.000277560 12 1 -0.000435848 0.000306386 0.000000068 13 6 -0.000931535 -0.000012433 -0.000001399 14 1 0.000402526 -0.000331234 0.000000001 15 1 0.000426370 0.000148938 0.000275907 16 1 0.000426382 0.000149037 -0.000275815 17 15 -0.000067291 0.000064986 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938725 RMS 0.000372660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450073 RMS 0.000242554 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.02D-04 DEPred=-3.33D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1377D-01 Trust test= 1.21D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08304 Eigenvalues --- 0.08312 0.08316 0.08486 0.08487 0.08487 Eigenvalues --- 0.08488 0.08490 0.08490 0.08490 0.08490 Eigenvalues --- 0.11731 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16258 0.16259 0.28774 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37490 0.64821 0.64821 0.64821 RFO step: Lambda=-8.70363903D-06 EMin= 4.60285218D-02 Quartic linear search produced a step of 0.14572. Iteration 1 RMS(Cart)= 0.00169621 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06608 R2 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R3 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R4 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 R5 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R6 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R7 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06608 R8 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 R9 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R10 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R11 2.06735 -0.00045 -0.00059 -0.00071 -0.00130 2.06605 R12 3.43319 -0.00028 0.00236 -0.00212 0.00025 3.43343 R13 2.06737 -0.00044 -0.00058 -0.00069 -0.00128 2.06609 R14 2.06739 -0.00044 -0.00059 -0.00070 -0.00129 2.06610 R15 2.06738 -0.00044 -0.00059 -0.00070 -0.00129 2.06609 R16 3.43275 -0.00032 0.00236 -0.00219 0.00017 3.43291 A1 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A2 1.90001 0.00030 0.00187 0.00032 0.00218 1.90220 A3 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A4 1.90036 0.00030 0.00187 0.00030 0.00215 1.90251 A5 1.92076 -0.00029 -0.00180 -0.00031 -0.00212 1.91864 A6 1.92065 -0.00030 -0.00185 -0.00039 -0.00226 1.91839 A7 1.90035 0.00030 0.00187 0.00030 0.00216 1.90251 A8 1.90002 0.00030 0.00187 0.00032 0.00218 1.90220 A9 1.92066 -0.00030 -0.00185 -0.00039 -0.00226 1.91840 A10 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A11 1.92076 -0.00029 -0.00181 -0.00031 -0.00213 1.91863 A12 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A13 1.90013 0.00030 0.00189 0.00034 0.00221 1.90235 A14 1.90018 0.00030 0.00188 0.00031 0.00217 1.90235 A15 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A16 1.90018 0.00030 0.00188 0.00031 0.00217 1.90235 A17 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A18 1.92052 -0.00030 -0.00185 -0.00039 -0.00225 1.91827 A19 1.90022 0.00029 0.00185 0.00031 0.00215 1.90236 A20 1.90022 0.00029 0.00185 0.00031 0.00215 1.90237 A21 1.92123 -0.00027 -0.00176 -0.00020 -0.00198 1.91925 A22 1.90046 0.00030 0.00187 0.00033 0.00219 1.90265 A23 1.92068 -0.00030 -0.00181 -0.00036 -0.00219 1.91849 A24 1.92067 -0.00030 -0.00181 -0.00036 -0.00219 1.91848 A25 1.91051 0.00000 -0.00001 -0.00002 -0.00002 1.91049 A26 1.91017 -0.00001 -0.00004 -0.00010 -0.00014 1.91003 A27 1.91117 0.00001 0.00005 0.00013 0.00018 1.91135 A28 1.91018 -0.00001 -0.00004 -0.00010 -0.00014 1.91004 A29 1.91117 0.00001 0.00005 0.00013 0.00017 1.91134 A30 1.91060 -0.00001 -0.00001 -0.00004 -0.00005 1.91055 D1 1.04627 0.00002 0.00008 0.00030 0.00038 1.04666 D2 3.13975 0.00000 0.00000 0.00011 0.00011 3.13986 D3 -1.04903 0.00000 0.00000 0.00007 0.00007 -1.04896 D4 3.14098 0.00003 0.00011 0.00037 0.00048 3.14146 D5 -1.04873 0.00001 0.00003 0.00018 0.00021 -1.04852 D6 1.04567 0.00000 0.00003 0.00015 0.00018 1.04585 D7 -1.04794 0.00002 0.00009 0.00030 0.00039 -1.04755 D8 1.04554 0.00000 0.00001 0.00010 0.00012 1.04566 D9 3.13994 0.00000 0.00001 0.00007 0.00008 3.14002 D10 1.04586 -0.00002 -0.00007 -0.00024 -0.00031 1.04554 D11 -1.04762 0.00000 0.00000 -0.00005 -0.00004 -1.04766 D12 3.14117 0.00001 0.00001 -0.00001 -0.00001 3.14116 D13 3.14013 -0.00002 -0.00009 -0.00032 -0.00041 3.13972 D14 1.04665 -0.00001 -0.00002 -0.00012 -0.00014 1.04651 D15 -1.04775 0.00000 -0.00002 -0.00009 -0.00010 -1.04785 D16 -1.04836 -0.00002 -0.00007 -0.00024 -0.00031 -1.04867 D17 3.14135 0.00000 0.00001 -0.00005 -0.00004 3.14131 D18 1.04695 0.00001 0.00001 -0.00002 0.00000 1.04695 D19 1.04717 0.00000 0.00002 0.00004 0.00005 1.04722 D20 3.14085 -0.00001 -0.00004 -0.00010 -0.00015 3.14071 D21 -1.04758 0.00000 -0.00001 -0.00003 -0.00005 -1.04763 D22 -3.14137 0.00001 0.00004 0.00011 0.00015 -3.14122 D23 -1.04768 0.00000 -0.00001 -0.00004 -0.00005 -1.04773 D24 1.04707 0.00000 0.00001 0.00004 0.00005 1.04712 D25 -1.04710 0.00001 0.00003 0.00007 0.00010 -1.04700 D26 1.04659 -0.00001 -0.00003 -0.00007 -0.00010 1.04649 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04725 0.00001 0.00002 0.00007 0.00009 1.04734 D29 -1.04766 -0.00001 -0.00002 -0.00007 -0.00009 -1.04775 D30 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D31 -3.14152 0.00001 0.00003 0.00009 0.00012 -3.14141 D32 1.04675 0.00000 -0.00002 -0.00004 -0.00007 1.04669 D33 -1.04739 0.00000 0.00000 0.00002 0.00003 -1.04736 D34 -1.04716 0.00000 0.00002 0.00004 0.00007 -1.04710 D35 3.14112 -0.00001 -0.00003 -0.00009 -0.00012 3.14100 D36 1.04698 0.00000 0.00000 -0.00002 -0.00003 1.04695 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.004782 0.001800 NO RMS Displacement 0.001697 0.001200 NO Predicted change in Energy=-1.094914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460213 0.631117 1.497163 2 1 0 -0.818603 1.664003 1.505040 3 1 0 -0.821145 0.122097 2.394923 4 1 0 0.633111 0.633865 1.504649 5 6 0 -0.460190 0.631100 -1.469253 6 1 0 0.633136 0.635639 -1.475699 7 1 0 -0.819427 0.120875 -2.367010 8 1 0 -0.820272 1.663388 -1.478177 9 6 0 -0.460776 -1.937569 0.013973 10 1 0 -0.820387 -2.460650 0.904220 11 1 0 -0.820800 -2.460814 -0.876010 12 1 0 0.632502 -1.945713 0.013721 13 6 0 -2.883353 -0.225200 0.013936 14 1 0 -3.256945 0.802318 0.014135 15 1 0 -3.255729 -0.739118 -0.876343 16 1 0 -3.255745 -0.739471 0.904003 17 15 0 -1.066735 -0.224701 0.013955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093324 0.000000 3 H 1.093320 1.780274 0.000000 4 H 1.093353 1.780073 1.780269 0.000000 5 C 2.966416 3.168875 3.914235 3.168503 0.000000 6 H 3.167544 3.471294 4.166578 2.980348 1.093354 7 H 3.914232 4.168214 4.761934 4.166865 1.093320 8 H 3.169838 2.983217 4.168512 3.474117 1.093324 9 C 2.966143 3.914415 3.168756 3.167172 2.966146 10 H 3.168648 4.168183 2.982076 3.471195 3.914337 11 H 3.914334 4.762722 4.167785 4.166346 3.168898 12 H 3.167756 4.166507 3.472614 2.979444 3.167515 13 C 2.967297 3.171068 3.168978 3.914810 2.967292 14 H 3.170235 2.985098 3.473324 4.169238 3.170425 15 H 3.914841 4.169599 4.167742 4.762067 3.169240 16 H 3.169440 3.475283 2.982016 4.167737 3.914836 17 P 1.816645 2.419112 2.418593 2.418425 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780268 0.000000 8 H 1.780076 1.780273 0.000000 9 C 3.168148 3.167792 3.914415 0.000000 10 H 4.166982 4.167159 4.762720 1.093377 0.000000 11 H 3.472978 2.981309 4.167931 1.093377 1.780230 12 H 2.980226 3.470845 4.166764 1.093308 1.780178 13 C 3.914811 3.169932 3.170090 2.966664 3.169491 14 H 4.168946 3.475012 2.984260 3.914786 4.168456 15 H 4.168028 2.982826 3.473570 3.168709 3.473466 16 H 4.762069 4.168378 4.168938 3.168509 2.982185 17 P 2.418431 2.418590 2.419108 1.816894 2.419241 11 12 13 14 15 11 H 0.000000 12 H 1.780179 0.000000 13 C 3.169243 3.914256 0.000000 14 H 4.168356 4.762297 1.093327 0.000000 15 H 2.982133 4.167305 1.093330 1.780162 0.000000 16 H 3.472812 4.167263 1.093330 1.780164 1.780346 17 P 2.419241 2.418530 1.816619 2.419047 2.418461 16 17 16 H 0.000000 17 P 2.418458 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088059 3.3075695 3.3071149 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6382018598 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. SCF Done: E(RB3LYP) = -500.827002896 A.U. after 7 cycles Convg = 0.1859D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013245 -0.000025181 -0.000040447 2 1 -0.000015215 -0.000035197 -0.000007015 3 1 0.000015020 -0.000005439 -0.000036364 4 1 -0.000035648 0.000007755 -0.000024628 5 6 -0.000011037 -0.000026742 0.000040369 6 1 -0.000035751 0.000004000 0.000022437 7 1 0.000011380 -0.000002864 0.000036370 8 1 -0.000011725 -0.000033969 0.000009118 9 6 -0.000012821 0.000020173 0.000001339 10 1 0.000017398 0.000031566 -0.000020232 11 1 0.000017545 0.000031600 0.000020130 12 1 -0.000021660 0.000029787 0.000000040 13 6 0.000066901 -0.000002907 -0.000001285 14 1 0.000017137 -0.000037161 0.000000032 15 1 0.000032074 -0.000001756 0.000020107 16 1 0.000032058 -0.000001739 -0.000020066 17 15 -0.000052409 0.000048073 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066901 RMS 0.000025826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148167 RMS 0.000033320 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.17D-05 DEPred=-1.09D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4635D-02 Trust test= 1.07D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04590 0.04604 0.04604 0.04604 0.08274 Eigenvalues --- 0.08312 0.08314 0.08499 0.08503 0.08503 Eigenvalues --- 0.08504 0.08506 0.08506 0.08507 0.08507 Eigenvalues --- 0.12111 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16258 0.16260 0.26252 Eigenvalues --- 0.36421 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.64819 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.80291094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06789 -0.06789 Iteration 1 RMS(Cart)= 0.00031216 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R2 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R3 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 R4 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 R5 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 R6 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R7 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R8 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 R9 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R10 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R11 2.06605 -0.00003 -0.00009 -0.00001 -0.00010 2.06596 R12 3.43343 -0.00011 0.00002 -0.00047 -0.00045 3.43298 R13 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06599 R14 2.06610 -0.00003 -0.00009 -0.00001 -0.00010 2.06600 R15 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06600 R16 3.43291 -0.00015 0.00001 -0.00053 -0.00052 3.43239 A1 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A2 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90228 A3 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91928 A4 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A5 1.91864 -0.00002 -0.00014 0.00007 -0.00008 1.91856 A6 1.91839 -0.00003 -0.00015 0.00001 -0.00015 1.91824 A7 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A8 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90229 A9 1.91840 -0.00003 -0.00015 0.00001 -0.00015 1.91825 A10 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A11 1.91863 -0.00002 -0.00014 0.00007 -0.00008 1.91855 A12 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91927 A13 1.90235 0.00002 0.00015 -0.00005 0.00010 1.90245 A14 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A15 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A16 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A17 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A18 1.91827 -0.00002 -0.00015 0.00003 -0.00013 1.91815 A19 1.90236 0.00002 0.00015 -0.00006 0.00008 1.90245 A20 1.90237 0.00002 0.00015 -0.00006 0.00008 1.90245 A21 1.91925 -0.00001 -0.00013 0.00012 -0.00002 1.91923 A22 1.90265 0.00002 0.00015 -0.00006 0.00008 1.90273 A23 1.91849 -0.00002 -0.00015 0.00003 -0.00012 1.91837 A24 1.91848 -0.00002 -0.00015 0.00003 -0.00011 1.91837 A25 1.91049 0.00000 0.00000 -0.00001 -0.00001 1.91048 A26 1.91003 -0.00001 -0.00001 -0.00007 -0.00008 1.90995 A27 1.91135 0.00001 0.00001 0.00009 0.00010 1.91145 A28 1.91004 -0.00001 -0.00001 -0.00007 -0.00008 1.90996 A29 1.91134 0.00001 0.00001 0.00009 0.00010 1.91144 A30 1.91055 0.00000 0.00000 -0.00003 -0.00003 1.91052 D1 1.04666 0.00002 0.00003 0.00026 0.00029 1.04694 D2 3.13986 0.00000 0.00001 0.00013 0.00014 3.14000 D3 -1.04896 0.00000 0.00001 0.00011 0.00011 -1.04885 D4 3.14146 0.00002 0.00003 0.00031 0.00035 -3.14138 D5 -1.04852 0.00001 0.00001 0.00018 0.00019 -1.04832 D6 1.04585 0.00001 0.00001 0.00016 0.00017 1.04602 D7 -1.04755 0.00002 0.00003 0.00026 0.00029 -1.04726 D8 1.04566 0.00000 0.00001 0.00013 0.00014 1.04580 D9 3.14002 0.00000 0.00001 0.00011 0.00011 3.14014 D10 1.04554 -0.00001 -0.00002 -0.00021 -0.00023 1.04532 D11 -1.04766 0.00000 0.00000 -0.00007 -0.00007 -1.04774 D12 3.14116 0.00000 0.00000 -0.00005 -0.00005 3.14111 D13 3.13972 -0.00002 -0.00003 -0.00025 -0.00028 3.13944 D14 1.04651 -0.00001 -0.00001 -0.00012 -0.00013 1.04638 D15 -1.04785 0.00000 -0.00001 -0.00010 -0.00010 -1.04795 D16 -1.04867 -0.00001 -0.00002 -0.00020 -0.00022 -1.04889 D17 3.14131 0.00000 0.00000 -0.00007 -0.00007 3.14124 D18 1.04695 0.00000 0.00000 -0.00005 -0.00005 1.04690 D19 1.04722 0.00000 0.00000 0.00003 0.00003 1.04725 D20 3.14071 -0.00001 -0.00001 -0.00007 -0.00008 3.14063 D21 -1.04763 0.00000 0.00000 -0.00002 -0.00002 -1.04765 D22 -3.14122 0.00001 0.00001 0.00007 0.00008 -3.14114 D23 -1.04773 0.00000 0.00000 -0.00003 -0.00003 -1.04776 D24 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D25 -1.04700 0.00000 0.00001 0.00005 0.00006 -1.04694 D26 1.04649 0.00000 -0.00001 -0.00005 -0.00005 1.04643 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04734 0.00000 0.00001 0.00005 0.00005 1.04740 D29 -1.04775 0.00000 -0.00001 -0.00005 -0.00005 -1.04780 D30 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D31 -3.14141 0.00001 0.00001 0.00007 0.00008 -3.14133 D32 1.04669 0.00000 0.00000 -0.00003 -0.00003 1.04665 D33 -1.04736 0.00000 0.00000 0.00002 0.00002 -1.04734 D34 -1.04710 0.00000 0.00000 0.00003 0.00003 -1.04706 D35 3.14100 -0.00001 -0.00001 -0.00007 -0.00008 3.14092 D36 1.04695 0.00000 0.00000 -0.00002 -0.00002 1.04693 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.849677D-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) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8166 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8166 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8169 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8166 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0084 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9877 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9681 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0058 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9298 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9156 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0057 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.988 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.916 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0083 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9296 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9677 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9964 -DE/DX = 0.0 ! ! A14 A(10,9,12) 108.9968 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9581 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.9969 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9581 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.909 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.9973 -DE/DX = 0.0 ! ! A20 A(14,13,16) 108.9975 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9648 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0137 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9211 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.921 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4629 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4368 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.5122 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.437 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.5119 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4664 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9689 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9009 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.1009 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0075 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0755 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9226 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0202 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9118 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.91 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9052 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0267 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9752 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.8926 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9607 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0374 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0843 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9838 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9857 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0013 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9492 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0248 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9784 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0306 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9954 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9885 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9594 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9853 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0083 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0316 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9883 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9893 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9708 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0093 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9942 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9659 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460213 0.631117 1.497163 2 1 0 -0.818603 1.664003 1.505040 3 1 0 -0.821145 0.122097 2.394923 4 1 0 0.633111 0.633865 1.504649 5 6 0 -0.460190 0.631100 -1.469253 6 1 0 0.633136 0.635639 -1.475699 7 1 0 -0.819427 0.120875 -2.367010 8 1 0 -0.820272 1.663388 -1.478177 9 6 0 -0.460776 -1.937569 0.013973 10 1 0 -0.820387 -2.460650 0.904220 11 1 0 -0.820800 -2.460814 -0.876010 12 1 0 0.632502 -1.945713 0.013721 13 6 0 -2.883353 -0.225200 0.013936 14 1 0 -3.256945 0.802318 0.014135 15 1 0 -3.255729 -0.739118 -0.876343 16 1 0 -3.255745 -0.739471 0.904003 17 15 0 -1.066735 -0.224701 0.013955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093324 0.000000 3 H 1.093320 1.780274 0.000000 4 H 1.093353 1.780073 1.780269 0.000000 5 C 2.966416 3.168875 3.914235 3.168503 0.000000 6 H 3.167544 3.471294 4.166578 2.980348 1.093354 7 H 3.914232 4.168214 4.761934 4.166865 1.093320 8 H 3.169838 2.983217 4.168512 3.474117 1.093324 9 C 2.966143 3.914415 3.168756 3.167172 2.966146 10 H 3.168648 4.168183 2.982076 3.471195 3.914337 11 H 3.914334 4.762722 4.167785 4.166346 3.168898 12 H 3.167756 4.166507 3.472614 2.979444 3.167515 13 C 2.967297 3.171068 3.168978 3.914810 2.967292 14 H 3.170235 2.985098 3.473324 4.169238 3.170425 15 H 3.914841 4.169599 4.167742 4.762067 3.169240 16 H 3.169440 3.475283 2.982016 4.167737 3.914836 17 P 1.816645 2.419112 2.418593 2.418425 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780268 0.000000 8 H 1.780076 1.780273 0.000000 9 C 3.168148 3.167792 3.914415 0.000000 10 H 4.166982 4.167159 4.762720 1.093377 0.000000 11 H 3.472978 2.981309 4.167931 1.093377 1.780230 12 H 2.980226 3.470845 4.166764 1.093308 1.780178 13 C 3.914811 3.169932 3.170090 2.966664 3.169491 14 H 4.168946 3.475012 2.984260 3.914786 4.168456 15 H 4.168028 2.982826 3.473570 3.168709 3.473466 16 H 4.762069 4.168378 4.168938 3.168509 2.982185 17 P 2.418431 2.418590 2.419108 1.816894 2.419241 11 12 13 14 15 11 H 0.000000 12 H 1.780179 0.000000 13 C 3.169243 3.914256 0.000000 14 H 4.168356 4.762297 1.093327 0.000000 15 H 2.982133 4.167305 1.093330 1.780162 0.000000 16 H 3.472812 4.167263 1.093330 1.780164 1.780346 17 P 2.419241 2.418530 1.816619 2.419047 2.418461 16 17 16 H 0.000000 17 P 2.418458 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088059 3.3075695 3.3071149 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34291 -10.37616 -10.37614 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57871 -0.57870 -0.53932 -0.53927 -0.53924 Alpha virt. eigenvalues -- -0.11021 -0.11013 -0.11001 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04131 -0.04129 -0.03824 -0.03819 -0.03815 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19709 0.19718 0.19722 0.24757 Alpha virt. eigenvalues -- 0.24759 0.29671 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46749 0.46751 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57662 0.57680 0.57705 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74103 0.81593 0.81599 0.81601 1.09527 Alpha virt. eigenvalues -- 1.09555 1.09584 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30710 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50614 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87437 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34960 Alpha virt. eigenvalues -- 4.26245 4.27328 4.27332 4.27336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135820 0.377522 0.377507 0.377477 -0.032249 -0.001800 2 H 0.377522 0.484018 -0.016361 -0.016385 -0.001786 -0.000138 3 H 0.377507 -0.016361 0.484080 -0.016371 0.001667 0.000006 4 H 0.377477 -0.016385 -0.016371 0.484107 -0.001797 0.000786 5 C -0.032249 -0.001786 0.001667 -0.001797 5.135820 0.377478 6 H -0.001800 -0.000138 0.000006 0.000786 0.377478 0.484105 7 H 0.001667 0.000006 -0.000029 0.000006 0.377507 -0.016371 8 H -0.001783 0.000784 0.000006 -0.000137 0.377521 -0.016385 9 C -0.032245 0.001666 -0.001789 -0.001803 -0.032245 -0.001798 10 H -0.001788 0.000006 0.000785 -0.000138 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001789 -0.000137 12 H -0.001798 0.000006 -0.000137 0.000788 -0.001798 0.000786 13 C -0.032191 -0.001781 -0.001793 0.001665 -0.032191 0.001665 14 H -0.001784 0.000779 -0.000137 0.000006 -0.001785 0.000006 15 H 0.001664 0.000005 0.000006 -0.000029 -0.001791 0.000006 16 H -0.001792 -0.000137 0.000784 0.000006 0.001664 -0.000029 17 P 0.345259 -0.021424 -0.021436 -0.021392 0.345259 -0.021393 7 8 9 10 11 12 1 C 0.001667 -0.001783 -0.032245 -0.001788 0.001666 -0.001798 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001789 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001803 -0.000138 0.000006 0.000788 5 C 0.377507 0.377521 -0.032245 0.001666 -0.001789 -0.001798 6 H -0.016371 -0.016385 -0.001798 0.000006 -0.000137 0.000786 7 H 0.484080 -0.016362 -0.001794 0.000006 0.000786 -0.000138 8 H -0.016362 0.484018 0.001666 -0.000029 0.000006 0.000006 9 C -0.001794 0.001666 5.135911 0.377498 0.377497 0.377485 10 H 0.000006 -0.000029 0.377498 0.484081 -0.016374 -0.016379 11 H 0.000786 0.000006 0.377497 -0.016374 0.484081 -0.016380 12 H -0.000138 0.000006 0.377485 -0.016379 -0.016380 0.484147 13 C -0.001788 -0.001787 -0.032229 -0.001787 -0.001787 0.001666 14 H -0.000137 0.000781 0.001664 0.000005 0.000006 -0.000029 15 H 0.000782 -0.000137 -0.001795 -0.000137 0.000784 0.000006 16 H 0.000005 0.000006 -0.001795 0.000783 -0.000137 0.000006 17 P -0.021437 -0.021422 0.345317 -0.021417 -0.021415 -0.021410 13 14 15 16 17 1 C -0.032191 -0.001784 0.001664 -0.001792 0.345259 2 H -0.001781 0.000779 0.000005 -0.000137 -0.021424 3 H -0.001793 -0.000137 0.000006 0.000784 -0.021436 4 H 0.001665 0.000006 -0.000029 0.000006 -0.021392 5 C -0.032191 -0.001785 -0.001791 0.001664 0.345259 6 H 0.001665 0.000006 0.000006 -0.000029 -0.021393 7 H -0.001788 -0.000137 0.000782 0.000005 -0.021437 8 H -0.001787 0.000781 -0.000137 0.000006 -0.021422 9 C -0.032229 0.001664 -0.001795 -0.001795 0.345317 10 H -0.001787 0.000005 -0.000137 0.000783 -0.021417 11 H -0.001787 0.000006 0.000784 -0.000137 -0.021415 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021410 13 C 5.135753 0.377504 0.377505 0.377504 0.345203 14 H 0.377504 0.484017 -0.016377 -0.016377 -0.021406 15 H 0.377505 -0.016377 0.484059 -0.016363 -0.021422 16 H 0.377504 -0.016377 -0.016363 0.484059 -0.021420 17 P 0.345203 -0.021406 -0.021422 -0.021420 13.149989 Mulliken atomic charges: 1 1 C -0.511150 2 H 0.193251 3 H 0.193211 4 H 0.193208 5 C -0.511150 6 H 0.193210 7 H 0.193211 8 H 0.193249 9 C -0.511212 10 H 0.193214 11 H 0.193213 12 H 0.193174 13 C -0.511132 14 H 0.193266 15 H 0.193235 16 H 0.193234 17 P 0.725968 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068520 5 C 0.068520 9 C 0.068389 13 C 0.068602 17 P 0.725968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 815.3662 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1224 Y= -1.0799 Z= 0.0670 Tot= 5.2355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7946 YY= -31.0204 ZZ= -31.2618 XY= 1.1542 XZ= -0.0715 YZ= -0.0151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5644 YY= -1.6615 ZZ= -1.9029 XY= 1.1542 XZ= -0.0715 YZ= -0.0151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.8418 YYY= 19.4329 ZZZ= -1.3086 XYY= 34.2258 XXY= 5.8064 XXZ= -0.3584 XZZ= 34.4834 YZZ= 8.6625 YYZ= -0.4346 XYZ= 0.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.3366 YYYY= -243.0102 ZZZZ= -235.0935 XXXY= -20.7157 XXXZ= 1.2805 YYYX= -27.0867 YYYZ= 0.2711 ZZZX= 1.4366 ZZZY= 0.3672 XXYY= -121.6282 XXZZ= -120.3276 YYZZ= -80.6508 XXYZ= 0.0765 YYXZ= 0.4816 ZZXY= -3.9206 N-N= 2.626382018598D+02 E-N=-1.693491978193D+03 KE= 4.978515998513D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\19 -Oct-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\P(CH3)4 Optimisation\\1,1\C,-0.4602128657,0.631117087,1.4971625678\H,-0.818603 06,1.6640027298,1.505039681\H,-0.8211447125,0.1220965428,2.394923359\H ,0.6331113795,0.6338652918,1.5046487727\C,-0.4601898056,0.6311004068,- 1.4692532887\H,0.6331355619,0.6356388843,-1.4756987373\H,-0.8194265578 ,0.1208754255,-2.3670100987\H,-0.8202723541,1.6633884254,-1.4781770858 \C,-0.4607755988,-1.9375691991,0.0139727843\H,-0.8203868556,-2.4606498 537,0.9042195013\H,-0.8208000044,-2.4608140785,-0.876010112\H,0.632501 8511,-1.9457128249,0.0137210124\C,-2.8833533405,-0.2251995719,0.013935 993\H,-3.2569449491,0.8023182936,0.0141345399\H,-3.2557293841,-0.73911 75722,-0.8763425165\H,-3.2557449598,-0.7394711474,0.9040032192\P,-1.06 67346744,-0.2247005395,0.0139547885\\Version=EM64L-G09RevC.01\HF=-500. 8270029\RMSD=1.859e-09\RMSF=2.583e-05\Dipole=-0.0004052,0.0004042,-0.0 000004\Quadrupole=2.6500116,-1.2352645,-1.414747,0.8581396,-0.0531286, -0.0112118\PG=C01 [X(C4H12P1)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 9 minutes 29.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:29:55 2012.