Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63968/Gau-15857.inp -scrdir=/home/scan-user-1/run/63968/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15858. 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.2729198.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- P(CH3)4_opt_HCP --------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.86302 0.2645 0. H 3.50637 1.27331 0.0002 H 3.50635 -0.23973 -0.87375 H 3.50635 -0.24007 0.87355 C 5.91636 0.99044 1.2574 H 5.5581 0.48717 2.13105 H 6.98636 0.98873 1.25838 H 5.56131 1.99981 1.25643 C 5.91634 -1.18745 0. H 5.55947 -1.69191 -0.87353 H 6.98634 -1.18746 -0.00023 H 5.55986 -1.69178 0.87377 C 5.91636 0.99044 -1.2574 H 6.98636 0.99058 -1.25731 H 5.55984 0.48594 -2.13106 H 5.55956 1.9992 -1.2575 P 5.40302 0.26448 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9867 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9866 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9867 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0133 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0133 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9867 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9897 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0103 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0103 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9897 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9897 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 3.863023 0.264503 0.000000 2 1 0 3.506369 1.273313 0.000196 3 1 0 3.506350 -0.239727 -0.873749 4 1 0 3.506350 -0.240065 0.873554 5 6 0 5.916365 0.990440 1.257405 6 1 0 5.558096 0.487172 2.131055 7 1 0 6.986363 0.988733 1.258383 8 1 0 5.561309 1.999813 1.256428 9 6 0 5.916338 -1.187449 0.000000 10 1 0 5.559474 -1.691915 -0.873534 11 1 0 6.986338 -1.187461 -0.000235 12 1 0 5.559858 -1.691779 0.873769 13 6 0 5.916365 0.990440 -1.257405 14 1 0 6.986365 0.990584 -1.257314 15 1 0 5.559840 0.485936 -2.131056 16 1 0 5.559563 1.999198 -1.257496 17 15 0 5.403023 0.264484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732887 3.444314 2.733068 0.000000 6 H 2.732078 3.060745 3.710376 2.513930 1.070000 7 H 3.444313 3.711385 4.262111 3.710597 1.070000 8 H 2.733878 2.515691 3.711610 3.063740 1.070000 9 C 2.514810 3.444314 2.733067 2.732888 2.514809 10 H 2.732869 3.710959 2.514789 3.061944 3.444314 11 H 3.444314 4.262112 3.711003 3.710982 2.733085 12 H 2.733086 3.711026 3.062543 2.514830 2.732869 13 C 2.514809 2.733067 2.732887 3.444314 2.514810 14 H 3.444314 3.711016 3.710969 4.262112 2.732894 15 H 2.733061 3.062505 2.514802 3.711008 3.444314 16 H 2.732894 2.514817 3.061981 3.710977 2.733062 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 2.733877 2.732077 3.444313 0.000000 10 H 3.711600 3.710385 4.262111 1.070000 0.000000 11 H 3.063767 2.513949 3.710610 1.070000 1.747303 12 H 2.515671 3.060718 3.711372 1.070000 1.747303 13 C 3.444314 2.733878 2.732079 2.514809 2.733085 14 H 3.711391 2.515698 3.060756 2.733061 3.062532 15 H 4.262111 3.711613 3.710374 2.732894 2.514835 16 H 3.710593 3.063731 2.513925 3.444314 3.711029 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 2.732869 3.444314 0.000000 14 H 2.514782 3.710998 1.070000 0.000000 15 H 3.061953 3.710986 1.070000 1.747303 0.000000 16 H 3.710955 4.262112 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 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 300.4471190707 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 5.121863 0.380877 0.380915 0.380924 -0.075311 -0.007339 2 H 0.380877 0.474709 -0.010424 -0.010424 -0.007331 -0.000404 3 H 0.380915 -0.010424 0.474718 -0.010418 0.005104 0.000109 4 H 0.380924 -0.010424 -0.010418 0.474724 -0.007337 0.000905 5 C -0.075311 -0.007331 0.005104 -0.007337 5.121805 0.380903 6 H -0.007339 -0.000404 0.000109 0.000905 0.380903 0.474721 7 H 0.005104 0.000108 -0.000137 0.000108 0.380897 -0.010423 8 H -0.007330 0.000899 0.000107 -0.000398 0.380895 -0.010422 9 C -0.075284 0.005102 -0.007341 -0.007334 -0.075309 -0.007328 10 H -0.007331 0.000108 0.000901 -0.000402 0.005104 0.000107 11 H 0.005104 -0.000137 0.000108 0.000108 -0.007341 -0.000398 12 H -0.007337 0.000108 -0.000400 0.000901 -0.007331 0.000899 13 C -0.075311 -0.007338 -0.007327 0.005104 -0.075324 0.005104 14 H 0.005104 0.000108 0.000108 -0.000137 -0.007329 0.000108 15 H -0.007337 -0.000401 0.000902 0.000108 0.005104 -0.000137 16 H -0.007334 0.000902 -0.000402 0.000108 -0.007340 0.000108 17 P 0.422672 -0.024336 -0.024394 -0.024406 0.422760 -0.024378 7 8 9 10 11 12 1 C 0.005104 -0.007330 -0.075284 -0.007331 0.005104 -0.007337 2 H 0.000108 0.000899 0.005102 0.000108 -0.000137 0.000108 3 H -0.000137 0.000107 -0.007341 0.000901 0.000108 -0.000400 4 H 0.000108 -0.000398 -0.007334 -0.000402 0.000108 0.000901 5 C 0.380897 0.380895 -0.075309 0.005104 -0.007341 -0.007331 6 H -0.010423 -0.010422 -0.007328 0.000107 -0.000398 0.000899 7 H 0.474707 -0.010420 -0.007340 0.000109 0.000905 -0.000404 8 H -0.010420 0.474706 0.005104 -0.000137 0.000108 0.000108 9 C -0.007340 0.005104 5.121929 0.380890 0.380903 0.380881 10 H 0.000109 -0.000137 0.380890 0.474675 -0.010421 -0.010415 11 H 0.000905 0.000108 0.380903 -0.010421 0.474689 -0.010421 12 H -0.000404 0.000108 0.380881 -0.010415 -0.010421 0.474668 13 C -0.007329 -0.007340 -0.075308 -0.007340 -0.007334 0.005104 14 H 0.000898 -0.000404 -0.007337 -0.000401 0.000902 0.000108 15 H 0.000107 0.000109 -0.007329 0.000901 -0.000402 0.000108 16 H -0.000398 0.000905 0.005104 0.000108 0.000108 -0.000137 17 P -0.024376 -0.024363 0.422811 -0.024371 -0.024372 -0.024358 13 14 15 16 17 1 C -0.075311 0.005104 -0.007337 -0.007334 0.422672 2 H -0.007338 0.000108 -0.000401 0.000902 -0.024336 3 H -0.007327 0.000108 0.000902 -0.000402 -0.024394 4 H 0.005104 -0.000137 0.000108 0.000108 -0.024406 5 C -0.075324 -0.007329 0.005104 -0.007340 0.422760 6 H 0.005104 0.000108 -0.000137 0.000108 -0.024378 7 H -0.007329 0.000898 0.000107 -0.000398 -0.024376 8 H -0.007340 -0.000404 0.000109 0.000905 -0.024363 9 C -0.075308 -0.007337 -0.007329 0.005104 0.422811 10 H -0.007340 -0.000401 0.000901 0.000108 -0.024371 11 H -0.007334 0.000902 -0.000402 0.000108 -0.024372 12 H 0.005104 0.000108 0.000108 -0.000137 -0.024358 13 C 5.121806 0.380888 0.380902 0.380904 0.422761 14 H 0.380888 0.474700 -0.010422 -0.010420 -0.024363 15 H 0.380902 -0.010422 0.474720 -0.010423 -0.024378 16 H 0.380904 -0.010420 -0.010423 0.474712 -0.024376 17 P 0.422761 -0.024363 -0.024378 -0.024376 13.245339 Mulliken atomic charges: 1 1 C -0.432652 2 H 0.197873 3 H 0.197869 4 H 0.197865 5 C -0.432620 6 H 0.197866 7 H 0.197884 8 H 0.197873 9 C -0.432814 10 H 0.197914 11 H 0.197891 12 H 0.197919 13 C -0.432621 14 H 0.197889 15 H 0.197866 16 H 0.197869 17 P 0.356127 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160955 5 C 0.161004 9 C 0.160911 13 C 0.161003 17 P 0.356127 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 5697.0199 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9519 Y= 1.2704 Z= 0.0000 Tot= 25.9830 Quadrupole moment (field-independent basis, Debye-Ang): XX= 108.3594 YY= -31.5238 ZZ= -31.8599 XY= 6.8639 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 93.3675 YY= -46.5157 ZZ= -46.8518 XY= 6.8639 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 242.5474 YYY= -24.2286 ZZZ= 0.0001 XYY= -171.0011 XXY= 28.6556 XXZ= 0.0018 XZZ= -172.8198 YZZ= -9.3853 YYZ= -0.0019 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1642.1991 YYYY= -198.9776 ZZZZ= -186.6579 XXXY= 64.0847 XXXZ= 0.0331 YYYX= -134.5352 YYYZ= -0.0029 ZZZX= -0.0053 ZZZY= 0.0040 XXYY= -994.2252 XXZZ= -1001.8268 YYZZ= -64.9596 XXYZ= 0.0044 YYXZ= -0.0078 ZZXY= -47.7909 N-N= 3.004471190707D+02 E-N=-1.770961465678D+03 KE= 5.008178459632D+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 -0.194410888 0.000047425 -0.000002458 2 1 -0.014549745 0.012997669 0.000003083 3 1 -0.014596560 -0.006520096 -0.011245433 4 1 -0.014595858 -0.006525942 0.011240593 5 6 0.064751878 0.091495806 0.158585994 6 1 -0.001252714 -0.001715340 0.019450069 7 1 0.017108263 0.004796578 0.008269607 8 1 -0.001239215 0.017768679 0.008219898 9 6 0.064766731 -0.183138702 0.000002876 10 1 -0.001236946 -0.016073892 -0.011226720 11 1 0.017132040 -0.009504488 -0.000003401 12 1 -0.001230869 -0.016072106 0.011232162 13 6 0.064756138 0.091493314 -0.158585692 14 1 0.017108445 0.004810845 -0.008262012 15 1 -0.001237549 -0.001725452 -0.019450322 16 1 -0.001252508 0.017762095 -0.008227560 17 15 -0.000020643 0.000103605 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.194410888 RMS 0.055228857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.238410264 RMS 0.053283986 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60670047D-01 EMin= 4.60355374D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07364644 RMS(Int)= 0.00007487 Iteration 2 RMS(Cart)= 0.00006000 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23815 0.00000 0.14444 0.14444 3.05462 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R6 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R7 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R8 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 R9 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R11 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 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 0.01711 0.00000 0.01490 0.01490 2.03690 R15 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R16 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 A1 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A2 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A3 1.91063 0.00946 0.00000 0.01239 0.01231 1.92295 A4 1.91063 -0.00955 0.00000 -0.01251 -0.01259 1.89804 A5 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A6 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A7 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A8 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A9 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A10 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A11 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A12 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A13 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A14 1.91063 -0.00970 0.00000 -0.01271 -0.01279 1.89784 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 0.00960 0.00000 0.01258 0.01250 1.92313 A18 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A19 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A20 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A21 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A22 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A23 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A24 1.91063 0.00958 0.00000 0.01256 0.01247 1.92311 A25 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91059 A26 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 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 0.00001 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 D1 1.04700 -0.00001 0.00000 -0.00002 -0.00002 1.04699 D2 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D3 -1.04739 0.00001 0.00000 0.00002 0.00002 -1.04737 D4 3.14140 -0.00001 0.00000 -0.00002 -0.00002 3.14138 D5 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D6 1.04700 0.00001 0.00000 0.00002 0.00002 1.04702 D7 -1.04739 -0.00001 0.00000 -0.00002 -0.00002 -1.04741 D8 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D9 3.14140 0.00001 0.00000 0.00002 0.00002 3.14142 D10 1.04526 0.00001 0.00000 0.00002 0.00002 1.04527 D11 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D12 3.13965 -0.00004 0.00000 -0.00006 -0.00006 3.13959 D13 3.13965 0.00004 0.00000 0.00006 0.00006 3.13971 D14 1.04526 0.00003 0.00000 0.00005 0.00005 1.04531 D15 -1.04914 -0.00001 0.00000 -0.00002 -0.00002 -1.04916 D16 -1.04914 0.00003 0.00000 0.00005 0.00005 -1.04908 D17 3.13965 0.00003 0.00000 0.00005 0.00005 3.13971 D18 1.04526 -0.00001 0.00000 -0.00002 -0.00002 1.04524 D19 1.04696 -0.00001 0.00000 -0.00002 -0.00002 1.04695 D20 3.14136 -0.00003 0.00000 -0.00005 -0.00005 3.14131 D21 -1.04743 0.00001 0.00000 0.00002 0.00002 -1.04741 D22 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D23 -1.04743 -0.00002 0.00000 -0.00003 -0.00003 -1.04746 D24 1.04696 0.00002 0.00000 0.00003 0.00003 1.04700 D25 -1.04743 0.00001 0.00000 0.00001 0.00001 -1.04742 D26 1.04696 -0.00001 0.00000 -0.00002 -0.00002 1.04695 D27 3.14136 0.00003 0.00000 0.00005 0.00004 3.14140 D28 3.14141 -0.00003 0.00000 -0.00004 -0.00005 3.14137 D29 1.04702 0.00002 0.00000 0.00003 0.00003 1.04705 D30 -1.04738 -0.00002 0.00000 -0.00004 -0.00004 -1.04742 D31 -1.04738 0.00000 0.00000 -0.00001 0.00000 -1.04738 D32 3.14141 0.00004 0.00000 0.00007 0.00007 3.14148 D33 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 D34 1.04702 -0.00003 0.00000 -0.00004 -0.00004 1.04698 D35 -1.04738 0.00002 0.00000 0.00003 0.00003 -1.04734 D36 3.14141 -0.00002 0.00000 -0.00004 -0.00004 3.14137 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 3.786597 0.264545 -0.000001 2 1 0 3.414863 1.276302 0.000195 3 1 0 3.414676 -0.241117 -0.876257 4 1 0 3.414675 -0.241458 0.876057 5 6 0 5.941814 1.026493 1.319846 6 1 0 5.587253 0.528528 2.207625 7 1 0 7.019612 1.031623 1.332622 8 1 0 5.590456 2.045474 1.330506 9 6 0 5.941817 -1.259613 0.000001 10 1 0 5.588723 -1.779082 -0.875991 11 1 0 7.019624 -1.273121 -0.000234 12 1 0 5.589108 -1.778944 0.876231 13 6 0 5.941814 1.026493 -1.319846 14 1 0 7.019614 1.033469 -1.331556 15 1 0 5.588995 0.527296 -2.207627 16 1 0 5.588715 2.044859 -1.331570 17 15 0 5.403031 0.264473 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077886 0.000000 3 H 1.077888 1.752349 0.000000 4 H 1.077888 1.752349 1.752313 0.000000 5 C 2.639606 2.861706 3.579962 2.862006 0.000000 6 H 2.861059 3.186093 3.850035 2.661963 1.077884 7 H 3.580039 3.850902 4.415266 3.850293 1.077886 8 H 2.862842 2.663561 3.851275 3.189138 1.077909 9 C 2.639703 3.579994 2.862098 2.861915 2.639748 10 H 2.862066 3.850810 2.663046 3.187544 3.580170 11 H 3.580067 4.415185 3.850727 3.850698 2.862257 12 H 2.862285 3.850884 3.188146 2.663085 2.862109 13 C 2.639605 2.861887 2.861823 3.579961 2.639692 14 H 3.580039 3.850553 3.850642 4.415266 2.862103 15 H 2.862042 3.187842 2.662831 3.850682 3.580048 16 H 2.861856 2.662689 3.187388 3.850624 2.862124 17 P 1.616434 2.230832 2.230920 2.230919 1.616464 6 7 8 9 10 6 H 0.000000 7 H 1.752251 0.000000 8 H 1.752276 1.752251 0.000000 9 C 2.862999 2.861342 3.580125 0.000000 10 H 3.851461 3.850386 4.415411 1.077908 0.000000 11 H 3.189399 2.662396 3.850515 1.077892 1.752263 12 H 2.664027 3.186521 3.851303 1.077909 1.752222 13 C 3.580046 2.863086 2.861143 2.639749 2.862329 14 H 3.851289 2.664179 3.186412 2.862327 3.188327 15 H 4.415252 3.851542 3.850097 2.862018 2.663200 16 H 3.850346 3.189363 2.662077 3.580125 3.850983 17 P 2.230980 2.231084 2.230995 1.616517 2.231133 11 12 13 14 15 11 H 0.000000 12 H 1.752263 0.000000 13 C 2.862040 3.580172 0.000000 14 H 2.663227 3.851018 1.077886 0.000000 15 H 3.187599 3.850834 1.077884 1.752250 0.000000 16 H 3.850838 4.415411 1.077908 1.752251 1.752276 17 P 2.231046 2.231133 1.616464 2.231084 2.230981 16 17 16 H 0.000000 17 P 2.230994 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0841776 4.0840240 4.0838125 Standard basis: 6-31G(d,p) (6D, 7F) 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 288.4801051148 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) = -500.737324786 A.U. after 11 cycles Convg = 0.2763D-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 -0.111848340 0.000031398 -0.000002335 2 1 -0.008851850 0.008955142 0.000001843 3 1 -0.008845974 -0.004504436 -0.007779185 4 1 -0.008845296 -0.004508469 0.007776585 5 6 0.037254296 0.052634741 0.091222392 6 1 -0.001281187 -0.001787840 0.012417258 7 1 0.011410581 0.002742048 0.004661545 8 1 -0.001260814 0.011672109 0.004685731 9 6 0.037262707 -0.105351222 0.000002677 10 1 -0.001268750 -0.009922289 -0.007776726 11 1 0.011440470 -0.005399345 -0.000002181 12 1 -0.001264587 -0.009920803 0.007779681 13 6 0.037258256 0.052632426 -0.091222114 14 1 0.011410502 0.002750702 -0.004656995 15 1 -0.001271442 -0.001793919 -0.012416993 16 1 -0.001269969 0.011668436 -0.004690564 17 15 -0.000028605 0.000101323 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.111848340 RMS 0.031891779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138514830 RMS 0.031018240 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 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)= 0.10802077 RMS(Int)= 0.01970786 Iteration 2 RMS(Cart)= 0.03938663 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 2.03691 0.01147 0.02980 0.00000 0.02980 2.06671 R2 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R3 2.03691 0.01148 0.02981 0.00000 0.02981 2.06672 R4 3.05462 0.13839 0.28888 0.00000 0.28888 3.34350 R5 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R6 2.03691 0.01148 0.02980 0.00000 0.02980 2.06671 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 2.03692 0.01150 0.02983 0.00000 0.02983 2.06675 R11 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R12 3.05477 0.13851 0.28919 0.00000 0.28919 3.34396 R13 2.03691 0.01148 0.02980 0.00000 0.02980 2.06671 R14 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R15 2.03695 0.01149 0.02989 0.00000 0.02989 2.06684 R16 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 A1 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87260 A2 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87261 A3 1.92295 0.00518 0.02462 0.00000 0.02416 1.94710 A4 1.89804 -0.00530 -0.02518 0.00000 -0.02562 1.87242 A5 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A6 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A7 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87214 A8 1.89796 -0.00535 -0.02534 0.00000 -0.02578 1.87218 A9 1.92311 0.00518 0.02496 0.00000 0.02448 1.94760 A10 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A11 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A12 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A13 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A14 1.89784 -0.00538 -0.02558 0.00000 -0.02603 1.87182 A15 1.92323 0.00524 0.02520 0.00000 0.02472 1.94795 A16 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A17 1.92313 0.00522 0.02500 0.00000 0.02452 1.94765 A18 1.92323 0.00523 0.02520 0.00000 0.02472 1.94795 A19 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A20 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A21 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A22 1.89796 -0.00535 -0.02534 0.00000 -0.02578 1.87218 A23 1.92311 0.00518 0.02496 0.00000 0.02449 1.94760 A24 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A25 1.91059 0.00001 -0.00009 0.00000 -0.00009 1.91049 A26 1.91064 -0.00002 0.00002 0.00000 0.00002 1.91066 A27 1.91059 0.00001 -0.00010 0.00000 -0.00010 1.91049 A28 1.91067 0.00001 0.00007 0.00000 0.00007 1.91073 A29 1.91065 -0.00001 0.00004 0.00000 0.00004 1.91069 A30 1.91067 0.00001 0.00007 0.00000 0.00007 1.91074 D1 1.04699 0.00000 -0.00004 0.00000 -0.00004 1.04695 D2 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D3 -1.04737 0.00000 0.00003 0.00000 0.00003 -1.04734 D4 3.14138 0.00000 -0.00004 0.00000 -0.00004 3.14134 D5 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D6 1.04702 0.00000 0.00003 0.00000 0.00003 1.04705 D7 -1.04741 0.00000 -0.00004 0.00000 -0.00004 -1.04745 D8 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D9 3.14142 0.00000 0.00003 0.00000 0.00003 3.14145 D10 1.04527 0.00000 0.00003 0.00000 0.00003 1.04531 D11 -1.04912 0.00002 0.00003 0.00000 0.00002 -1.04910 D12 3.13959 0.00001 -0.00012 0.00000 -0.00012 3.13947 D13 3.13971 0.00002 0.00011 0.00000 0.00011 3.13983 D14 1.04531 0.00003 0.00011 0.00000 0.00011 1.04542 D15 -1.04916 0.00002 -0.00004 0.00000 -0.00004 -1.04919 D16 -1.04908 0.00001 0.00011 0.00000 0.00011 -1.04897 D17 3.13971 0.00002 0.00010 0.00000 0.00010 3.13981 D18 1.04524 0.00001 -0.00004 0.00000 -0.00004 1.04520 D19 1.04695 -0.00001 -0.00003 0.00000 -0.00003 1.04692 D20 3.14131 -0.00001 -0.00009 0.00000 -0.00009 3.14122 D21 -1.04741 -0.00001 0.00003 0.00000 0.00003 -1.04738 D22 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D23 -1.04746 0.00000 -0.00006 0.00000 -0.00006 -1.04753 D24 1.04700 0.00000 0.00006 0.00000 0.00006 1.04706 D25 -1.04742 0.00001 0.00003 0.00000 0.00003 -1.04739 D26 1.04695 0.00001 -0.00004 0.00000 -0.00004 1.04691 D27 3.14140 0.00000 0.00009 0.00000 0.00009 3.14149 D28 3.14137 -0.00001 -0.00009 0.00000 -0.00009 3.14128 D29 1.04705 -0.00002 0.00006 0.00000 0.00006 1.04711 D30 -1.04742 -0.00002 -0.00008 0.00000 -0.00008 -1.04750 D31 -1.04738 0.00000 -0.00001 0.00000 -0.00001 -1.04739 D32 3.14148 0.00000 0.00014 0.00000 0.00014 -3.14156 D33 1.04702 -0.00001 0.00000 0.00000 0.00000 1.04702 D34 1.04698 0.00000 -0.00008 0.00000 -0.00009 1.04689 D35 -1.04734 -0.00001 0.00007 0.00000 0.00007 -1.04728 D36 3.14137 -0.00002 -0.00008 0.00000 -0.00008 3.14130 Item Value Threshold Converged? Maximum Force 0.138515 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346267 0.001800 NO RMS Displacement 0.147228 0.001200 NO Predicted change in Energy=-4.726954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.633758 0.264636 -0.000003 2 1 0 3.231962 1.281811 0.000195 3 1 0 3.231440 -0.243646 -0.880852 4 1 0 3.231439 -0.243991 0.880642 5 6 0 5.992710 1.098597 1.444730 6 1 0 5.645757 0.611515 2.360398 7 1 0 7.085598 1.117436 1.481157 8 1 0 5.648938 2.136337 1.478722 9 6 0 5.992779 -1.403951 0.000004 10 1 0 5.647422 -1.953242 -0.880474 11 1 0 7.085702 -1.444511 -0.000233 12 1 0 5.647810 -1.953099 0.880725 13 6 0 5.992711 1.098597 -1.444731 14 1 0 7.085601 1.119272 -1.480100 15 1 0 5.647491 0.610292 -2.360402 16 1 0 5.647207 2.135724 -1.479777 17 15 0 5.403061 0.264443 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093657 0.000000 3 H 1.093665 1.761608 0.000000 4 H 1.093663 1.761607 1.761494 0.000000 5 C 2.889186 3.121214 3.851565 3.121755 0.000000 6 H 3.120891 3.441840 4.131092 2.958125 1.093651 7 H 3.851792 4.131680 4.720822 4.131422 1.093658 8 H 3.122634 2.959396 4.132336 3.444991 1.093727 9 C 2.889492 3.851679 3.122052 3.121864 2.889634 10 H 3.122347 4.132262 2.959677 3.443841 3.852209 11 H 3.851895 4.720608 4.131937 4.131893 3.122491 12 H 3.122568 4.132347 3.444449 2.959713 3.122484 13 C 2.889184 3.121396 3.121568 3.851562 2.889461 14 H 3.851792 4.131371 4.131730 4.720821 3.122414 15 H 3.121872 3.443565 2.958983 4.131765 3.851837 16 H 3.121646 2.958528 3.443260 4.131653 3.122138 17 P 1.769302 2.397646 2.397913 2.397911 1.769392 6 7 8 9 10 6 H 0.000000 7 H 1.761296 0.000000 8 H 1.761376 1.761294 0.000000 9 C 3.123138 3.121773 3.852074 0.000000 10 H 4.132944 4.132156 4.721277 1.093724 0.000000 11 H 3.445760 2.959407 4.132078 1.093675 1.761329 12 H 2.960858 3.443245 4.132927 1.093726 1.761199 13 C 3.851835 3.123392 3.121163 2.889638 3.122712 14 H 4.132843 2.961257 3.442825 3.122758 3.445032 15 H 4.720801 4.133150 4.131306 3.122165 2.960049 16 H 4.131605 3.445724 2.958499 3.852074 4.132651 17 P 2.398091 2.398408 2.398137 1.769550 2.398556 11 12 13 14 15 11 H 0.000000 12 H 1.761330 0.000000 13 C 3.122275 3.852214 0.000000 14 H 2.960234 4.132819 1.093658 0.000000 15 H 3.443989 4.132297 1.093651 1.761293 0.000000 16 H 4.132360 4.721275 1.093724 1.761293 1.761375 17 P 2.398292 2.398556 1.769391 2.398409 2.398094 16 17 16 H 0.000000 17 P 2.398132 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4487894 3.4484196 3.4478975 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 267.4188018656 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) = -500.822930061 A.U. after 11 cycles Convg = 0.3886D-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 -0.025242119 -0.000009495 -0.000002316 2 1 0.002098008 0.001333176 0.000000209 3 1 0.002148247 -0.000675950 -0.001193925 4 1 0.002148113 -0.000677104 0.001194379 5 6 0.008417039 0.011928217 0.020623894 6 1 -0.001369245 -0.001962813 -0.000968768 7 1 0.000598098 -0.001231626 -0.002201353 8 1 -0.001350971 0.000102134 -0.002143385 9 6 0.008434908 -0.023854857 0.000002523 10 1 -0.001356737 0.001822912 -0.001202888 11 1 0.000579933 0.002509119 -0.000000266 12 1 -0.001355763 0.001823576 0.001202224 13 6 0.008420492 0.011925442 -0.020623943 14 1 0.000598435 -0.001233740 0.002200030 15 1 -0.001371492 -0.001961562 0.000968964 16 1 -0.001349736 0.000103894 0.002144572 17 15 -0.000047210 0.000058676 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.025242119 RMS 0.007185194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018847748 RMS 0.004369472 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=-1.74141824D-03 EMin= 4.60355374D-02 Quartic linear search produced a step of 0.22312. Iteration 1 RMS(Cart)= 0.02494566 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 2.06671 0.00047 0.00665 -0.00200 0.00465 2.07137 R2 2.06673 0.00048 0.00665 -0.00198 0.00468 2.07140 R3 2.06672 0.00048 0.00665 -0.00197 0.00468 2.07140 R4 3.34350 0.01885 0.06445 0.00861 0.07307 3.41656 R5 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R6 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R7 2.06684 0.00045 0.00667 -0.00207 0.00460 2.07145 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 2.06675 0.00048 0.00665 -0.00199 0.00467 2.07141 R11 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R12 3.34396 0.01879 0.06452 0.00848 0.07300 3.41697 R13 2.06671 0.00051 0.00665 -0.00190 0.00475 2.07146 R14 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R15 2.06684 0.00045 0.00667 -0.00206 0.00460 2.07144 R16 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 A1 1.87260 0.00254 -0.00569 0.02075 0.01491 1.88751 A2 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88751 A3 1.94710 -0.00232 0.00539 -0.01901 -0.01378 1.93332 A4 1.87242 0.00259 -0.00572 0.02106 0.01519 1.88761 A5 1.94745 -0.00241 0.00544 -0.01960 -0.01432 1.93313 A6 1.94745 -0.00241 0.00544 -0.01961 -0.01432 1.93313 A7 1.87214 0.00262 -0.00576 0.02128 0.01536 1.88750 A8 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A9 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A10 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A11 1.94801 -0.00246 0.00552 -0.02001 -0.01465 1.93336 A12 1.94758 -0.00237 0.00546 -0.01933 -0.01403 1.93355 A13 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A14 1.87182 0.00261 -0.00581 0.02132 0.01536 1.88718 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 1.94765 -0.00242 0.00547 -0.01976 -0.01446 1.93319 A18 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A19 1.87214 0.00262 -0.00576 0.02128 0.01536 1.88750 A20 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A21 1.94801 -0.00246 0.00552 -0.02001 -0.01465 1.93336 A22 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A23 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A24 1.94758 -0.00237 0.00546 -0.01933 -0.01404 1.93354 A25 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A26 1.91066 -0.00001 0.00000 -0.00003 -0.00002 1.91064 A27 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A28 1.91073 -0.00002 0.00001 -0.00031 -0.00029 1.91044 A29 1.91069 -0.00002 0.00001 -0.00013 -0.00013 1.91056 A30 1.91074 -0.00002 0.00002 -0.00031 -0.00029 1.91044 D1 1.04695 0.00001 -0.00001 0.00015 0.00015 1.04709 D2 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D3 -1.04734 -0.00001 0.00001 -0.00016 -0.00015 -1.04749 D4 3.14134 0.00001 -0.00001 0.00016 0.00015 3.14149 D5 -1.04740 0.00000 0.00000 0.00000 0.00000 -1.04739 D6 1.04705 -0.00001 0.00001 -0.00015 -0.00015 1.04691 D7 -1.04745 0.00001 -0.00001 0.00015 0.00014 -1.04731 D8 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D9 3.14145 -0.00001 0.00001 -0.00016 -0.00015 3.14130 D10 1.04531 0.00000 0.00001 0.00015 0.00016 1.04546 D11 -1.04910 0.00001 0.00001 0.00014 0.00014 -1.04896 D12 3.13947 0.00005 -0.00003 0.00078 0.00076 3.14023 D13 3.13983 -0.00001 0.00003 0.00003 0.00006 3.13988 D14 1.04542 0.00000 0.00002 0.00002 0.00004 1.04546 D15 -1.04919 0.00004 -0.00001 0.00066 0.00066 -1.04854 D16 -1.04897 -0.00002 0.00002 -0.00009 -0.00006 -1.04903 D17 3.13981 -0.00001 0.00002 -0.00011 -0.00008 3.13973 D18 1.04520 0.00003 -0.00001 0.00054 0.00053 1.04573 D19 1.04692 0.00001 -0.00001 0.00009 0.00008 1.04700 D20 3.14122 0.00003 -0.00002 0.00036 0.00034 3.14155 D21 -1.04738 -0.00002 0.00001 -0.00018 -0.00018 -1.04756 D22 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D23 -1.04753 0.00002 -0.00001 0.00027 0.00026 -1.04727 D24 1.04706 -0.00002 0.00001 -0.00027 -0.00026 1.04680 D25 -1.04739 -0.00001 0.00001 -0.00009 -0.00008 -1.04747 D26 1.04691 0.00002 -0.00001 0.00018 0.00018 1.04708 D27 3.14149 -0.00003 0.00002 -0.00036 -0.00034 3.14116 D28 3.14128 0.00001 -0.00002 0.00005 0.00003 3.14131 D29 1.04711 -0.00004 0.00001 -0.00058 -0.00057 1.04654 D30 -1.04750 0.00001 -0.00002 0.00006 0.00004 -1.04746 D31 -1.04739 0.00000 0.00000 -0.00007 -0.00007 -1.04746 D32 -3.14156 -0.00005 0.00003 -0.00070 -0.00067 3.14096 D33 1.04702 0.00000 0.00000 -0.00006 -0.00005 1.04696 D34 1.04689 0.00002 -0.00002 0.00017 0.00015 1.04704 D35 -1.04728 -0.00003 0.00001 -0.00046 -0.00045 -1.04773 D36 3.14130 0.00002 -0.00002 0.00018 0.00016 3.14146 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=-1.880252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.594764 0.264573 -0.000008 2 1 0 3.205987 1.289430 0.000190 3 1 0 3.206261 -0.247760 -0.887760 4 1 0 3.206255 -0.248110 0.887538 5 6 0 6.005729 1.116791 1.476182 6 1 0 5.650764 0.617608 2.385227 7 1 0 7.101620 1.127659 1.498420 8 1 0 5.653883 2.154738 1.497157 9 6 0 6.005559 -1.440068 0.000008 10 1 0 5.651991 -1.977747 -0.887430 11 1 0 7.101427 -1.464731 -0.000228 12 1 0 5.652379 -1.977601 0.887690 13 6 0 6.005738 1.116785 -1.476182 14 1 0 7.101631 1.129429 -1.497395 15 1 0 5.652450 0.616414 -2.385228 16 1 0 5.652215 2.154140 -1.498183 17 15 0 5.402732 0.264668 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096120 0.000000 3 H 1.096140 1.775220 0.000000 4 H 1.096139 1.775222 1.775297 0.000000 5 C 2.952654 3.169687 3.909890 3.169623 0.000000 6 H 3.168772 3.480902 4.175751 2.994689 1.096151 7 H 3.910018 4.176939 4.770687 4.176096 1.096170 8 H 3.170835 2.996976 4.177400 3.483704 1.096161 9 C 2.952581 3.909956 3.169510 3.169318 2.952391 10 H 3.169811 4.176751 2.995738 3.481922 3.909982 11 H 3.909882 4.770729 4.176248 4.176201 3.169320 12 H 3.170037 4.176839 3.482537 2.995774 3.169612 13 C 2.952651 3.169872 3.169431 3.909887 2.952365 14 H 3.910020 4.176650 4.176387 4.770688 3.169120 15 H 3.169722 3.482578 2.995504 4.176394 3.909689 16 H 3.169873 2.996143 3.482015 4.176743 3.169844 17 P 1.807968 2.424010 2.423877 2.423876 1.807992 6 7 8 9 10 6 H 0.000000 7 H 1.775264 0.000000 8 H 1.775231 1.775059 0.000000 9 C 3.170044 3.168566 3.909956 0.000000 10 H 4.176860 4.175794 4.771131 1.096201 0.000000 11 H 3.482952 2.994400 4.175895 1.096146 1.775156 12 H 2.996286 3.480794 4.177041 1.096201 1.775120 13 C 3.909689 3.170069 3.168895 2.952394 3.169842 14 H 4.176330 2.995816 3.480599 3.169527 3.482536 15 H 4.770455 4.176624 4.176045 3.169093 2.995509 16 H 4.176339 3.483399 2.995340 3.909956 4.176783 17 P 2.423922 2.424096 2.424236 1.808182 2.424476 11 12 13 14 15 11 H 0.000000 12 H 1.775155 0.000000 13 C 3.169101 3.909985 0.000000 14 H 2.995192 4.176433 1.096171 0.000000 15 H 3.481224 4.176231 1.096151 1.775262 0.000000 16 H 4.176160 4.771129 1.096161 1.775061 1.775232 17 P 2.424125 2.424477 1.807992 2.424100 2.423921 16 17 16 H 0.000000 17 P 2.424231 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3253989 3.3250900 3.3250200 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 263.1441368567 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) = -500.826589274 A.U. after 10 cycles Convg = 0.3844D-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 -0.008289576 -0.000023908 -0.000001561 2 1 0.002067489 -0.000903372 -0.000000128 3 1 0.002099708 0.000442313 0.000768405 4 1 0.002099718 0.000442524 -0.000768071 5 6 0.002781240 0.003916950 0.006802400 6 1 -0.000259866 -0.000404847 -0.002234961 7 1 -0.001546065 -0.000831984 -0.001480506 8 1 -0.000288616 -0.001742412 -0.001444853 9 6 0.002785273 -0.007893471 0.000001617 10 1 -0.000264190 0.002138072 0.000769627 11 1 -0.001545252 0.001708251 0.000000168 12 1 -0.000264589 0.002137975 -0.000770093 13 6 0.002784276 0.003915195 -0.006802463 14 1 -0.001546414 -0.000837353 0.001477371 15 1 -0.000265238 -0.000401101 0.002235096 16 1 -0.000283793 -0.001740530 0.001447779 17 15 -0.000064105 0.000077697 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289576 RMS 0.002582622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002037066 RMS 0.001174819 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.66D-03 DEPred=-1.88D-03 R= 1.95D+00 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=-4.73607487D-04 EMin= 4.60350675D-02 Quartic linear search produced a step of 0.23353. Iteration 1 RMS(Cart)= 0.00541343 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 2.07137 -0.00157 0.00109 -0.00509 -0.00400 2.06737 R2 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06739 R3 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06738 R4 3.41656 0.00202 0.01706 -0.00088 0.01618 3.43275 R5 2.07142 -0.00158 0.00110 -0.00515 -0.00404 2.06738 R6 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R7 2.07145 -0.00159 0.00107 -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 2.07141 -0.00159 0.00109 -0.00515 -0.00406 2.06735 R11 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R12 3.41697 0.00204 0.01705 -0.00083 0.01622 3.43319 R13 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R14 2.07142 -0.00159 0.00110 -0.00515 -0.00404 2.06738 R15 2.07144 -0.00159 0.00108 -0.00513 -0.00406 2.06739 R16 3.41661 0.00201 0.01703 -0.00087 0.01616 3.43277 A1 1.88751 0.00169 0.00348 0.00932 0.01270 1.90022 A2 1.88751 0.00169 0.00348 0.00932 0.01270 1.90022 A3 1.93332 -0.00159 -0.00322 -0.00878 -0.01209 1.92123 A4 1.88761 0.00171 0.00355 0.00940 0.01285 1.90046 A5 1.93313 -0.00163 -0.00335 -0.00901 -0.01245 1.92068 A6 1.93313 -0.00163 -0.00335 -0.00901 -0.01245 1.92067 A7 1.88750 0.00171 0.00359 0.00937 0.01285 1.90036 A8 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A9 1.93315 -0.00163 -0.00337 -0.00891 -0.01239 1.92076 A10 1.88717 0.00171 0.00353 0.00941 0.01284 1.90001 A11 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92065 A12 1.93355 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A13 1.88730 0.00171 0.00355 0.00942 0.01288 1.90018 A14 1.88718 0.00171 0.00359 0.00947 0.01296 1.90013 A15 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A16 1.88730 0.00171 0.00355 0.00942 0.01288 1.90018 A17 1.93319 -0.00166 -0.00338 -0.00919 -0.01267 1.92052 A18 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A19 1.88750 0.00171 0.00359 0.00937 0.01285 1.90035 A20 1.88717 0.00171 0.00353 0.00941 0.01285 1.90002 A21 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92066 A22 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A23 1.93315 -0.00163 -0.00337 -0.00891 -0.01239 1.92076 A24 1.93354 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A25 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A26 1.91064 -0.00001 -0.00001 -0.00004 -0.00004 1.91060 A27 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A28 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91017 A29 1.91056 -0.00001 -0.00003 -0.00002 -0.00005 1.91051 A30 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91018 D1 1.04709 0.00001 0.00003 0.00013 0.00016 1.04725 D2 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D3 -1.04749 -0.00001 -0.00003 -0.00013 -0.00016 -1.04765 D4 3.14149 0.00001 0.00003 0.00014 0.00017 -3.14152 D5 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 D6 1.04691 -0.00001 -0.00003 -0.00011 -0.00015 1.04676 D7 -1.04731 0.00001 0.00003 0.00011 0.00015 -1.04716 D8 1.04699 0.00000 0.00000 -0.00001 -0.00001 1.04698 D9 3.14130 -0.00001 -0.00004 -0.00014 -0.00018 3.14112 D10 1.04546 0.00000 0.00004 0.00017 0.00021 1.04567 D11 -1.04896 0.00001 0.00003 0.00020 0.00023 -1.04873 D12 3.14023 0.00004 0.00018 0.00058 0.00075 3.14098 D13 3.13988 -0.00001 0.00001 0.00005 0.00006 3.13994 D14 1.04546 0.00000 0.00001 0.00007 0.00008 1.04554 D15 -1.04854 0.00003 0.00015 0.00045 0.00060 -1.04793 D16 -1.04903 -0.00001 -0.00001 0.00002 0.00000 -1.04903 D17 3.13973 -0.00001 -0.00002 0.00004 0.00003 3.13976 D18 1.04573 0.00003 0.00012 0.00042 0.00055 1.04628 D19 1.04700 0.00001 0.00002 0.00007 0.00009 1.04709 D20 3.14155 0.00002 0.00008 0.00021 0.00029 -3.14134 D21 -1.04756 -0.00001 -0.00004 -0.00006 -0.00010 -1.04766 D22 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D23 -1.04727 0.00001 0.00006 0.00013 0.00019 -1.04708 D24 1.04680 -0.00001 -0.00006 -0.00013 -0.00019 1.04661 D25 -1.04747 -0.00001 -0.00002 -0.00007 -0.00009 -1.04756 D26 1.04708 0.00001 0.00004 0.00006 0.00010 1.04719 D27 3.14116 -0.00002 -0.00008 -0.00021 -0.00029 3.14087 D28 3.14131 0.00001 0.00001 0.00003 0.00003 3.14134 D29 1.04654 -0.00003 -0.00013 -0.00038 -0.00051 1.04603 D30 -1.04746 0.00001 0.00001 0.00000 0.00001 -1.04745 D31 -1.04746 0.00000 -0.00002 -0.00010 -0.00012 -1.04758 D32 3.14096 -0.00004 -0.00016 -0.00051 -0.00066 3.14030 D33 1.04696 0.00000 -0.00001 -0.00013 -0.00014 1.04682 D34 1.04704 0.00001 0.00003 0.00005 0.00009 1.04712 D35 -1.04773 -0.00002 -0.00011 -0.00035 -0.00046 -1.04819 D36 3.14146 0.00001 0.00004 0.00002 0.00006 3.14152 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.016751 0.001800 NO RMS Displacement 0.005437 0.001200 NO Predicted change in Energy=-3.328068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.585900 0.264526 -0.000013 2 1 0 3.210126 1.291967 0.000184 3 1 0 3.210995 -0.249254 -0.890150 4 1 0 3.210984 -0.249603 0.889916 5 6 0 6.008692 1.120785 1.483138 6 1 0 5.648358 0.613184 2.382783 7 1 0 7.102679 1.124710 1.492974 8 1 0 5.651181 2.154691 1.492759 9 6 0 6.008288 -1.447888 0.000013 10 1 0 5.649081 -1.973353 -0.889837 11 1 0 7.102231 -1.458536 -0.000221 12 1 0 5.649465 -1.973204 0.890106 13 6 0 6.008708 1.120774 -1.483138 14 1 0 7.102697 1.126399 -1.491988 15 1 0 5.649982 0.612031 -2.382780 16 1 0 5.649590 2.154113 -1.493748 17 15 0 5.402430 0.264877 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094003 0.000000 3 H 1.094013 1.779903 0.000000 4 H 1.094013 1.779905 1.780066 0.000000 5 C 2.966958 3.171818 3.916198 3.171284 0.000000 6 H 3.170650 3.475990 4.170926 2.985606 1.094011 7 H 3.916206 4.172334 4.765738 4.171055 1.094039 8 H 3.172772 2.988449 4.172734 3.478305 1.094015 9 C 2.966534 3.916186 3.170798 3.170603 2.966099 10 H 3.171215 4.171685 2.986098 3.476083 3.915868 11 H 3.915805 4.765894 4.170858 4.170811 3.170028 12 H 3.171443 4.171772 3.476701 2.986133 3.170725 13 C 2.966954 3.172004 3.171089 3.916194 2.966276 14 H 3.916207 4.172062 4.171328 4.765740 3.169899 15 H 3.171557 3.477603 2.986371 4.171530 3.915716 16 H 3.171845 2.987660 3.476672 4.172110 3.171525 17 P 1.816531 2.420973 2.420555 2.420553 1.816543 6 7 8 9 10 6 H 0.000000 7 H 1.780019 0.000000 8 H 1.779998 1.779805 0.000000 9 C 3.170987 3.169367 3.915915 0.000000 10 H 4.171357 4.169980 4.766290 1.094064 0.000000 11 H 3.476273 2.983755 4.170125 1.093995 1.779916 12 H 2.986216 3.474530 4.171656 1.094064 1.779943 13 C 3.915718 3.170809 3.170611 2.966102 3.170956 14 H 4.170413 2.984963 3.474622 3.170293 3.476213 15 H 4.765564 4.170688 4.171284 3.170072 2.985481 16 H 4.171565 3.477304 2.986507 3.915916 4.171413 17 P 2.420631 2.420564 2.421075 1.816763 2.421224 11 12 13 14 15 11 H 0.000000 12 H 1.779914 0.000000 13 C 3.169807 3.915871 0.000000 14 H 2.984504 4.170588 1.094039 0.000000 15 H 3.474603 4.170759 1.094011 1.780019 0.000000 16 H 4.170374 4.766288 1.094014 1.779808 1.779998 17 P 2.420636 2.421224 1.816543 2.420569 2.420628 16 17 16 H 0.000000 17 P 2.421070 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3071049 3.3061475 3.3058690 Standard basis: 6-31G(d,p) (6D, 7F) 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 262.5660005378 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) = -500.826991220 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 -0.000931533 -0.000012172 -0.000001277 2 1 0.000402524 -0.000331237 -0.000000034 3 1 0.000426369 0.000148904 0.000275923 4 1 0.000426381 0.000149051 -0.000275809 5 6 0.000324719 0.000447972 0.000783080 6 1 0.000027755 0.000007125 -0.000532160 7 1 -0.000448263 -0.000130675 -0.000262958 8 1 -0.000004458 -0.000470131 -0.000240859 9 6 0.000322300 -0.000938824 0.000001307 10 1 0.000027973 0.000452892 0.000277563 11 1 -0.000435845 0.000306386 0.000000064 12 1 0.000027722 0.000452812 -0.000277727 13 6 0.000327089 0.000446479 -0.000783123 14 1 -0.000448472 -0.000134748 0.000260594 15 1 0.000023758 0.000009973 0.000532193 16 1 -0.000000746 -0.000468809 0.000243085 17 15 -0.000067272 0.000065003 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938824 RMS 0.000372661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450071 RMS 0.000242555 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=-8.70432919D-06 EMin= 4.60282763D-02 Quartic linear search produced a step of 0.14572. Iteration 1 RMS(Cart)= 0.00169631 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 2.06737 -0.00044 -0.00058 -0.00069 -0.00128 2.06609 R2 2.06739 -0.00044 -0.00059 -0.00070 -0.00129 2.06610 R3 2.06738 -0.00044 -0.00059 -0.00070 -0.00129 2.06609 R4 3.43275 -0.00032 0.00236 -0.00219 0.00017 3.43291 R5 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R6 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 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 2.06735 -0.00045 -0.00059 -0.00071 -0.00130 2.06605 R11 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R12 3.43319 -0.00028 0.00236 -0.00212 0.00025 3.43343 R13 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R14 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R15 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06608 R16 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 A1 1.90022 0.00029 0.00185 0.00031 0.00215 1.90236 A2 1.90022 0.00029 0.00185 0.00031 0.00215 1.90236 A3 1.92123 -0.00027 -0.00176 -0.00020 -0.00198 1.91925 A4 1.90046 0.00030 0.00187 0.00033 0.00219 1.90265 A5 1.92068 -0.00030 -0.00181 -0.00036 -0.00219 1.91849 A6 1.92067 -0.00030 -0.00181 -0.00036 -0.00219 1.91848 A7 1.90036 0.00030 0.00187 0.00030 0.00215 1.90251 A8 1.90035 0.00029 0.00188 0.00034 0.00220 1.90256 A9 1.92076 -0.00029 -0.00181 -0.00031 -0.00212 1.91864 A10 1.90001 0.00030 0.00187 0.00032 0.00218 1.90220 A11 1.92065 -0.00030 -0.00185 -0.00039 -0.00226 1.91839 A12 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A13 1.90018 0.00030 0.00188 0.00031 0.00217 1.90235 A14 1.90013 0.00030 0.00189 0.00034 0.00221 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 1.92052 -0.00030 -0.00185 -0.00039 -0.00225 1.91827 A18 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A19 1.90035 0.00030 0.00187 0.00030 0.00216 1.90251 A20 1.90002 0.00030 0.00187 0.00032 0.00218 1.90220 A21 1.92066 -0.00030 -0.00185 -0.00039 -0.00226 1.91840 A22 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A23 1.92076 -0.00029 -0.00181 -0.00031 -0.00213 1.91863 A24 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A25 1.91117 0.00001 0.00005 0.00013 0.00018 1.91135 A26 1.91060 -0.00001 -0.00001 -0.00004 -0.00005 1.91055 A27 1.91117 0.00001 0.00005 0.00013 0.00017 1.91134 A28 1.91017 -0.00001 -0.00004 -0.00010 -0.00014 1.91003 A29 1.91051 0.00000 -0.00001 -0.00002 -0.00002 1.91049 A30 1.91018 -0.00001 -0.00004 -0.00010 -0.00014 1.91004 D1 1.04725 0.00001 0.00002 0.00007 0.00009 1.04735 D2 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D3 -1.04765 -0.00001 -0.00002 -0.00007 -0.00009 -1.04774 D4 -3.14152 0.00001 0.00003 0.00009 0.00012 -3.14140 D5 -1.04738 0.00000 0.00000 0.00002 0.00003 -1.04736 D6 1.04676 0.00000 -0.00002 -0.00004 -0.00007 1.04669 D7 -1.04716 0.00000 0.00002 0.00004 0.00007 -1.04709 D8 1.04698 0.00000 0.00000 -0.00002 -0.00003 1.04695 D9 3.14112 -0.00001 -0.00003 -0.00009 -0.00012 3.14100 D10 1.04567 0.00000 0.00003 0.00015 0.00018 1.04585 D11 -1.04873 0.00001 0.00003 0.00018 0.00021 -1.04851 D12 3.14098 0.00003 0.00011 0.00038 0.00048 3.14146 D13 3.13994 0.00000 0.00001 0.00007 0.00008 3.14002 D14 1.04554 0.00000 0.00001 0.00010 0.00012 1.04566 D15 -1.04793 0.00002 0.00009 0.00030 0.00039 -1.04755 D16 -1.04903 0.00000 0.00000 0.00007 0.00008 -1.04896 D17 3.13976 0.00000 0.00000 0.00011 0.00011 3.13987 D18 1.04628 0.00002 0.00008 0.00030 0.00038 1.04666 D19 1.04709 0.00000 0.00001 0.00004 0.00005 1.04714 D20 -3.14134 0.00001 0.00004 0.00011 0.00015 -3.14120 D21 -1.04766 0.00000 -0.00001 -0.00004 -0.00005 -1.04771 D22 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D23 -1.04708 0.00001 0.00003 0.00007 0.00010 -1.04698 D24 1.04661 -0.00001 -0.00003 -0.00007 -0.00010 1.04651 D25 -1.04756 0.00000 -0.00001 -0.00003 -0.00005 -1.04761 D26 1.04719 0.00000 0.00002 0.00004 0.00005 1.04724 D27 3.14087 -0.00001 -0.00004 -0.00011 -0.00015 3.14073 D28 3.14134 0.00000 0.00000 -0.00002 -0.00001 3.14132 D29 1.04603 -0.00002 -0.00007 -0.00024 -0.00032 1.04571 D30 -1.04745 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D31 -1.04758 0.00000 -0.00002 -0.00009 -0.00011 -1.04769 D32 3.14030 -0.00002 -0.00010 -0.00032 -0.00042 3.13988 D33 1.04682 -0.00001 -0.00002 -0.00013 -0.00015 1.04668 D34 1.04712 0.00001 0.00001 -0.00002 -0.00001 1.04711 D35 -1.04819 -0.00002 -0.00007 -0.00025 -0.00032 -1.04850 D36 3.14152 0.00000 0.00001 -0.00005 -0.00005 3.14147 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.004780 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-1.094968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.585644 0.264512 -0.000017 2 1 0 3.212053 1.292030 0.000178 3 1 0 3.213267 -0.249409 -0.890293 4 1 0 3.213253 -0.249755 0.890053 5 6 0 6.008787 1.120824 1.483208 6 1 0 5.647857 0.611801 2.380969 7 1 0 7.102111 1.123574 1.490693 8 1 0 5.650395 2.153709 1.491088 9 6 0 6.008219 -1.447861 0.000017 10 1 0 5.648211 -1.971099 -0.889977 11 1 0 7.101497 -1.456006 -0.000215 12 1 0 5.648590 -1.970948 0.890252 13 6 0 6.008808 1.120809 -1.483208 14 1 0 7.102133 1.125200 -1.489739 15 1 0 5.649432 0.610683 -2.380965 16 1 0 5.648865 2.153147 -1.492046 17 15 0 5.402263 0.265008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093327 0.000000 3 H 1.093330 1.780162 0.000000 4 H 1.093330 1.780163 1.780346 0.000000 5 C 2.967296 3.170238 3.914841 3.169437 0.000000 6 H 3.168979 3.473330 4.167742 2.982015 1.093320 7 H 3.914811 4.169240 4.762067 4.167736 1.093353 8 H 3.171065 2.985098 4.169598 3.475277 1.093324 9 C 2.966663 3.914786 3.168706 3.168511 2.966143 10 H 3.169253 4.168363 2.982141 3.472830 3.914334 11 H 3.914256 4.762297 4.167307 4.167260 3.167746 12 H 3.169481 4.168450 3.473448 2.982176 3.168658 13 C 2.967292 3.170424 3.169242 3.914836 2.966416 14 H 3.914812 4.168981 4.167993 4.762069 3.167624 15 H 3.169853 3.474894 2.982743 4.168318 3.914232 16 H 3.170169 2.984343 3.473689 4.168998 3.169759 17 P 1.816619 2.419048 2.418460 2.418458 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780269 0.000000 8 H 1.780274 1.780073 0.000000 9 C 3.168755 3.167174 3.914414 0.000000 10 H 4.167789 4.166343 4.762721 1.093377 0.000000 11 H 3.472597 2.979436 4.166500 1.093308 1.780179 12 H 2.982085 3.471213 4.168190 1.093377 1.780230 13 C 3.914235 3.168502 3.168876 2.966146 3.168888 14 H 4.166638 2.980432 3.471412 3.168069 3.472847 15 H 4.761934 4.166902 4.168180 3.167871 2.981383 16 H 4.168452 3.474000 2.983134 3.914415 4.167960 17 P 2.418593 2.418426 2.419112 1.816894 2.419241 11 12 13 14 15 11 H 0.000000 12 H 1.780178 0.000000 13 C 3.167525 3.914337 0.000000 14 H 2.980152 4.166927 1.093354 0.000000 15 H 3.470975 4.167215 1.093320 1.780268 0.000000 16 H 4.166736 4.762720 1.093324 1.780076 1.780273 17 P 2.418530 2.419241 1.816645 2.418431 2.418590 16 17 16 H 0.000000 17 P 2.419108 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088056 3.3075696 3.3071148 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 262.6381981658 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) = -500.827002882 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 0.000066914 -0.000002668 -0.000001176 2 1 0.000017135 -0.000037162 0.000000000 3 1 0.000032069 -0.000001785 0.000020121 4 1 0.000032055 -0.000001722 -0.000020056 5 6 -0.000013047 -0.000025350 -0.000040447 6 1 0.000015038 -0.000005453 -0.000036362 7 1 -0.000035649 0.000007786 -0.000024645 8 1 -0.000015246 -0.000035204 -0.000006993 9 6 -0.000013052 0.000020100 0.000001209 10 1 0.000017541 0.000031599 0.000020132 11 1 -0.000021657 0.000029782 0.000000036 12 1 0.000017409 0.000031568 -0.000020224 13 6 -0.000011023 -0.000026747 0.000040394 14 1 -0.000035744 0.000004349 0.000022640 15 1 0.000011710 -0.000003096 0.000036367 16 1 -0.000012051 -0.000034081 0.000008918 17 15 -0.000052402 0.000048084 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066914 RMS 0.000025843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148171 RMS 0.000033327 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 3.4638D-02 Trust test= 1.07D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04589 0.04604 0.04604 0.04604 0.08274 Eigenvalues --- 0.08312 0.08314 0.08499 0.08503 0.08503 Eigenvalues --- 0.08504 0.08506 0.08506 0.08507 0.08507 Eigenvalues --- 0.12111 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 --- 0.36422 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.64819 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.80455517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06793 -0.06793 Iteration 1 RMS(Cart)= 0.00031258 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 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06599 R2 2.06610 -0.00003 -0.00009 -0.00001 -0.00010 2.06600 R3 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06600 R4 3.43291 -0.00015 0.00001 -0.00053 -0.00052 3.43239 R5 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R6 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 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 2.06605 -0.00003 -0.00009 -0.00001 -0.00010 2.06596 R11 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R12 3.43343 -0.00011 0.00002 -0.00047 -0.00045 3.43298 R13 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 R14 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R15 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R16 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 A1 1.90236 0.00002 0.00015 -0.00006 0.00008 1.90245 A2 1.90236 0.00002 0.00015 -0.00006 0.00008 1.90245 A3 1.91925 -0.00001 -0.00013 0.00012 -0.00002 1.91923 A4 1.90265 0.00002 0.00015 -0.00006 0.00008 1.90273 A5 1.91849 -0.00002 -0.00015 0.00003 -0.00012 1.91837 A6 1.91848 -0.00002 -0.00015 0.00003 -0.00012 1.91837 A7 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A8 1.90256 0.00002 0.00015 -0.00005 0.00010 1.90265 A9 1.91864 -0.00002 -0.00014 0.00007 -0.00008 1.91856 A10 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90228 A11 1.91839 -0.00003 -0.00015 0.00001 -0.00015 1.91824 A12 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91928 A13 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A14 1.90235 0.00002 0.00015 -0.00005 0.00010 1.90245 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 1.91827 -0.00002 -0.00015 0.00003 -0.00013 1.91815 A18 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A19 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A20 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90229 A21 1.91840 -0.00003 -0.00015 0.00001 -0.00015 1.91825 A22 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A23 1.91863 -0.00002 -0.00014 0.00007 -0.00008 1.91855 A24 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91927 A25 1.91135 0.00001 0.00001 0.00009 0.00010 1.91145 A26 1.91055 0.00000 0.00000 -0.00003 -0.00003 1.91052 A27 1.91134 0.00001 0.00001 0.00009 0.00010 1.91144 A28 1.91003 -0.00001 -0.00001 -0.00007 -0.00008 1.90995 A29 1.91049 0.00000 0.00000 -0.00001 -0.00001 1.91048 A30 1.91004 -0.00001 -0.00001 -0.00007 -0.00008 1.90996 D1 1.04735 0.00000 0.00001 0.00005 0.00006 1.04740 D2 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D3 -1.04774 0.00000 -0.00001 -0.00005 -0.00005 -1.04780 D4 -3.14140 0.00001 0.00001 0.00007 0.00008 -3.14133 D5 -1.04736 0.00000 0.00000 0.00002 0.00002 -1.04733 D6 1.04669 0.00000 0.00000 -0.00003 -0.00003 1.04666 D7 -1.04709 0.00000 0.00000 0.00003 0.00003 -1.04706 D8 1.04695 0.00000 0.00000 -0.00002 -0.00002 1.04693 D9 3.14100 -0.00001 -0.00001 -0.00007 -0.00008 3.14093 D10 1.04585 0.00001 0.00001 0.00016 0.00017 1.04602 D11 -1.04851 0.00001 0.00001 0.00018 0.00019 -1.04832 D12 3.14146 0.00002 0.00003 0.00031 0.00035 -3.14138 D13 3.14002 0.00000 0.00001 0.00011 0.00011 3.14014 D14 1.04566 0.00000 0.00001 0.00013 0.00014 1.04580 D15 -1.04755 0.00002 0.00003 0.00026 0.00029 -1.04726 D16 -1.04896 0.00000 0.00001 0.00011 0.00011 -1.04884 D17 3.13987 0.00000 0.00001 0.00013 0.00014 3.14000 D18 1.04666 0.00002 0.00003 0.00026 0.00029 1.04695 D19 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D20 -3.14120 0.00001 0.00001 0.00007 0.00008 -3.14112 D21 -1.04771 0.00000 0.00000 -0.00003 -0.00003 -1.04774 D22 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D23 -1.04698 0.00000 0.00001 0.00005 0.00006 -1.04692 D24 1.04651 0.00000 -0.00001 -0.00005 -0.00005 1.04646 D25 -1.04761 0.00000 0.00000 -0.00002 -0.00002 -1.04763 D26 1.04724 0.00000 0.00000 0.00003 0.00003 1.04727 D27 3.14073 -0.00001 -0.00001 -0.00007 -0.00008 3.14065 D28 3.14132 0.00000 0.00000 -0.00005 -0.00006 3.14127 D29 1.04571 -0.00001 -0.00002 -0.00021 -0.00023 1.04548 D30 -1.04750 0.00000 0.00000 -0.00008 -0.00008 -1.04758 D31 -1.04769 0.00000 -0.00001 -0.00010 -0.00011 -1.04780 D32 3.13988 -0.00002 -0.00003 -0.00026 -0.00029 3.13960 D33 1.04668 -0.00001 -0.00001 -0.00012 -0.00013 1.04654 D34 1.04711 0.00000 0.00000 -0.00005 -0.00005 1.04706 D35 -1.04850 -0.00001 -0.00002 -0.00021 -0.00023 -1.04873 D36 3.14147 0.00000 0.00000 -0.00007 -0.00008 3.14140 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.853525D-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) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8166 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0934 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8166 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8169 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8166 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.9973 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9975 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9649 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0137 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9211 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.921 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0058 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0084 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9298 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.9877 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9156 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.968 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9969 -DE/DX = 0.0 ! ! A14 A(10,9,12) 108.9964 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9581 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.9968 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9089 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9581 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0057 -DE/DX = 0.0 ! ! A20 A(14,13,16) 108.988 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.916 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0083 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9296 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9677 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.5122 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4664 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.5119 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4368 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4629 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.437 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0086 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9886 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0313 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9891 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.009 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9711 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.994 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.986 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9661 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9228 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0753 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -180.0074 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9102 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.912 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.02 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.1007 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9011 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9691 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9966 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9773 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0294 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9865 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9873 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9606 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0236 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0025 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9504 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9846 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9146 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0173 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.028 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.902 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9701 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9951 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0749 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.585644 0.264512 -0.000017 2 1 0 3.212053 1.292030 0.000178 3 1 0 3.213267 -0.249409 -0.890293 4 1 0 3.213253 -0.249755 0.890053 5 6 0 6.008787 1.120824 1.483208 6 1 0 5.647857 0.611801 2.380969 7 1 0 7.102111 1.123574 1.490693 8 1 0 5.650395 2.153709 1.491088 9 6 0 6.008219 -1.447861 0.000017 10 1 0 5.648211 -1.971099 -0.889977 11 1 0 7.101497 -1.456006 -0.000215 12 1 0 5.648590 -1.970948 0.890252 13 6 0 6.008808 1.120809 -1.483208 14 1 0 7.102133 1.125200 -1.489739 15 1 0 5.649432 0.610683 -2.380965 16 1 0 5.648865 2.153147 -1.492046 17 15 0 5.402263 0.265008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093327 0.000000 3 H 1.093330 1.780162 0.000000 4 H 1.093330 1.780163 1.780346 0.000000 5 C 2.967296 3.170238 3.914841 3.169437 0.000000 6 H 3.168979 3.473330 4.167742 2.982015 1.093320 7 H 3.914811 4.169240 4.762067 4.167736 1.093353 8 H 3.171065 2.985098 4.169598 3.475277 1.093324 9 C 2.966663 3.914786 3.168706 3.168511 2.966143 10 H 3.169253 4.168363 2.982141 3.472830 3.914334 11 H 3.914256 4.762297 4.167307 4.167260 3.167746 12 H 3.169481 4.168450 3.473448 2.982176 3.168658 13 C 2.967292 3.170424 3.169242 3.914836 2.966416 14 H 3.914812 4.168981 4.167993 4.762069 3.167624 15 H 3.169853 3.474894 2.982743 4.168318 3.914232 16 H 3.170169 2.984343 3.473689 4.168998 3.169759 17 P 1.816619 2.419048 2.418460 2.418458 1.816645 6 7 8 9 10 6 H 0.000000 7 H 1.780269 0.000000 8 H 1.780274 1.780073 0.000000 9 C 3.168755 3.167174 3.914414 0.000000 10 H 4.167789 4.166343 4.762721 1.093377 0.000000 11 H 3.472597 2.979436 4.166500 1.093308 1.780179 12 H 2.982085 3.471213 4.168190 1.093377 1.780230 13 C 3.914235 3.168502 3.168876 2.966146 3.168888 14 H 4.166638 2.980432 3.471412 3.168069 3.472847 15 H 4.761934 4.166902 4.168180 3.167871 2.981383 16 H 4.168452 3.474000 2.983134 3.914415 4.167960 17 P 2.418593 2.418426 2.419112 1.816894 2.419241 11 12 13 14 15 11 H 0.000000 12 H 1.780178 0.000000 13 C 3.167525 3.914337 0.000000 14 H 2.980152 4.166927 1.093354 0.000000 15 H 3.470975 4.167215 1.093320 1.780268 0.000000 16 H 4.166736 4.762720 1.093324 1.780076 1.780273 17 P 2.418530 2.419241 1.816645 2.418431 2.418590 16 17 16 H 0.000000 17 P 2.419108 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088056 3.3075696 3.3071148 ********************************************************************** 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 5.135753 0.377505 0.377505 0.377504 -0.032191 -0.001793 2 H 0.377505 0.484017 -0.016377 -0.016377 -0.001784 -0.000137 3 H 0.377505 -0.016377 0.484059 -0.016363 0.001664 0.000006 4 H 0.377504 -0.016377 -0.016363 0.484059 -0.001792 0.000784 5 C -0.032191 -0.001784 0.001664 -0.001792 5.135820 0.377507 6 H -0.001793 -0.000137 0.000006 0.000784 0.377507 0.484080 7 H 0.001665 0.000006 -0.000029 0.000006 0.377477 -0.016371 8 H -0.001781 0.000779 0.000005 -0.000137 0.377522 -0.016361 9 C -0.032229 0.001664 -0.001795 -0.001795 -0.032245 -0.001789 10 H -0.001787 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001798 -0.000137 12 H -0.001787 0.000005 -0.000137 0.000783 -0.001788 0.000785 13 C -0.032191 -0.001785 -0.001791 0.001664 -0.032249 0.001667 14 H 0.001665 0.000006 0.000006 -0.000029 -0.001800 0.000006 15 H -0.001788 -0.000137 0.000782 0.000005 0.001667 -0.000029 16 H -0.001786 0.000781 -0.000137 0.000006 -0.001783 0.000006 17 P 0.345203 -0.021406 -0.021421 -0.021420 0.345259 -0.021436 7 8 9 10 11 12 1 C 0.001665 -0.001781 -0.032229 -0.001787 0.001666 -0.001787 2 H 0.000006 0.000779 0.001664 0.000006 -0.000029 0.000005 3 H -0.000029 0.000005 -0.001795 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000783 5 C 0.377477 0.377522 -0.032245 0.001666 -0.001798 -0.001788 6 H -0.016371 -0.016361 -0.001789 0.000006 -0.000137 0.000785 7 H 0.484107 -0.016385 -0.001803 0.000006 0.000788 -0.000138 8 H -0.016385 0.484018 0.001666 -0.000029 0.000006 0.000006 9 C -0.001803 0.001666 5.135911 0.377497 0.377485 0.377498 10 H 0.000006 -0.000029 0.377497 0.484081 -0.016380 -0.016374 11 H 0.000788 0.000006 0.377485 -0.016380 0.484147 -0.016379 12 H -0.000138 0.000006 0.377498 -0.016374 -0.016379 0.484081 13 C -0.001797 -0.001786 -0.032245 -0.001789 -0.001798 0.001666 14 H 0.000785 -0.000138 -0.001799 -0.000137 0.000786 0.000006 15 H 0.000006 0.000006 -0.001793 0.000786 -0.000138 0.000006 16 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 17 P -0.021392 -0.021424 0.345317 -0.021416 -0.021410 -0.021417 13 14 15 16 17 1 C -0.032191 0.001665 -0.001788 -0.001786 0.345203 2 H -0.001785 0.000006 -0.000137 0.000781 -0.021406 3 H -0.001791 0.000006 0.000782 -0.000137 -0.021421 4 H 0.001664 -0.000029 0.000005 0.000006 -0.021420 5 C -0.032249 -0.001800 0.001667 -0.001783 0.345259 6 H 0.001667 0.000006 -0.000029 0.000006 -0.021436 7 H -0.001797 0.000785 0.000006 -0.000137 -0.021392 8 H -0.001786 -0.000138 0.000006 0.000784 -0.021424 9 C -0.032245 -0.001799 -0.001793 0.001666 0.345317 10 H -0.001789 -0.000137 0.000786 0.000006 -0.021416 11 H -0.001798 0.000786 -0.000138 0.000006 -0.021410 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021417 13 C 5.135820 0.377478 0.377507 0.377521 0.345259 14 H 0.377478 0.484105 -0.016371 -0.016385 -0.021393 15 H 0.377507 -0.016371 0.484080 -0.016362 -0.021436 16 H 0.377521 -0.016385 -0.016362 0.484018 -0.021422 17 P 0.345259 -0.021393 -0.021436 -0.021422 13.149989 Mulliken atomic charges: 1 1 C -0.511132 2 H 0.193266 3 H 0.193235 4 H 0.193233 5 C -0.511150 6 H 0.193211 7 H 0.193208 8 H 0.193251 9 C -0.511212 10 H 0.193213 11 H 0.193173 12 H 0.193214 13 C -0.511150 14 H 0.193210 15 H 0.193211 16 H 0.193249 17 P 0.725968 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068602 5 C 0.068520 9 C 0.068389 13 C 0.068520 17 P 0.725968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 5827.7321 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9495 Y= 1.2723 Z= 0.0000 Tot= 25.9807 Quadrupole moment (field-independent basis, Debye-Ang): XX= 108.9357 YY= -30.9262 ZZ= -31.2627 XY= 6.8759 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 93.3534 YY= -46.5085 ZZ= -46.8450 XY= 6.8759 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 248.4537 YYY= -26.3526 ZZZ= 0.0001 XYY= -165.9337 XXY= 28.8939 XXZ= 0.0017 XZZ= -167.7543 YZZ= -6.6469 YYZ= -0.0016 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1663.7769 YYYY= -249.8090 ZZZZ= -235.0570 XXXY= 66.1906 XXXZ= 0.0288 YYYX= -147.0507 YYYZ= -0.0025 ZZZX= -0.0056 ZZZY= 0.0042 XXYY= -974.7791 XXZZ= -982.4451 YYZZ= -79.6581 XXYZ= 0.0033 YYXZ= -0.0062 ZZXY= -30.0319 N-N= 2.626381981658D+02 E-N=-1.693491970764D+03 KE= 4.978515997801D+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) nosymm geom=connectivity\\P(CH3)4_ opt_HCP\\1,1\C,3.5856441948,0.2645121898,-0.0000168387\H,3.2120534854, 1.2920304371,0.0001780751\H,3.2132671258,-0.2494088037,-0.8902931368\H ,3.2132527595,-0.2497553527,0.8900527891\C,6.008786941,1.1208240482,1. 4832084637\H,5.6478574877,0.611801397,2.3809690283\H,7.1021112217,1.12 35737025,1.4906930872\H,5.6503953372,2.1537091211,1.4910877441\C,6.008 2191559,-1.4478612722,0.000016611\H,5.6482108246,-1.9710989266,-0.8899 770698\H,7.1014965538,-1.4560064524,-0.0002145655\H,5.6485900976,-1.97 094832,0.8902523838\C,6.0088079592,1.1208092378,-1.4832076841\H,7.1021 334131,1.1251995941,-1.4897385605\H,5.6494317748,0.6106828728,-2.38096 4743\H,5.6488653415,2.1531467628,-1.4920459106\P,5.4022629164,0.265008 4343,0.0000004065\\Version=EM64L-G09RevC.01\HF=-500.8270029\RMSD=1.859 e-09\RMSF=2.584e-05\Dipole=-0.000405,0.0004043,-0.0000003\Quadrupole=6 9.4060007,-34.577899,-34.8281017,5.1120865,0.0000139,-0.0000073\PG=C01 [X(C4H12P1)]\\@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 9 minutes 23.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:54:24 2012.