Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69501/Gau-15463.inp -scrdir=/home/scan-user-1/run/69501/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15464. 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 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3652567.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g geom=connectivity nosymm ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=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=5,11=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; ------- P1stopt ------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.43138 -2.86421 1.2574 H 4.50137 -2.86439 1.2575 H 3.07488 -1.85534 1.25731 H 3.07454 -3.36849 2.13106 C 1.37803 -3.59014 0. H 1.02138 -2.58134 0.00196 H 1.02136 -4.09285 -0.87463 H 1.02136 -4.09624 0.87267 C 3.43135 -5.0421 0. H 3.07448 -5.54656 -0.87353 H 4.50135 -5.04211 -0.00023 H 3.07487 -5.54643 0.87377 C 3.43138 -2.86421 -1.2574 H 3.07457 -1.85545 -1.2575 H 4.50137 -2.86406 -1.25731 H 3.07485 -3.36871 -2.13106 P 2.91803 -3.59016 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0111 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) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9866 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9867 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0133 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9867 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9867 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0133 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0103 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9897 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0103 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9897 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 3.431375 -2.864208 1.257405 2 1 0 4.501375 -2.864390 1.257502 3 1 0 3.074880 -1.855341 1.257307 4 1 0 3.074543 -3.368493 2.131056 5 6 0 1.378033 -3.590145 0.000000 6 1 0 1.021379 -2.581337 0.001956 7 1 0 1.021360 -4.092849 -0.874628 8 1 0 1.021360 -4.096236 0.872672 9 6 0 3.431349 -5.042096 0.000000 10 1 0 3.074484 -5.546562 -0.873534 11 1 0 4.501348 -5.042109 -0.000235 12 1 0 3.074868 -5.546427 0.873769 13 6 0 3.431375 -2.864208 -1.257405 14 1 0 3.074572 -1.855450 -1.257496 15 1 0 4.501375 -2.864064 -1.257314 16 1 0 3.074850 -3.368711 -2.131056 17 15 0 2.918033 -3.590164 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 3.444314 2.733067 2.732888 0.000000 6 H 2.732078 3.710376 2.513930 3.060746 1.070000 7 H 3.444313 4.262111 3.710597 3.711386 1.070000 8 H 2.733878 3.711610 3.063740 2.515691 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514810 10 H 3.444314 3.710981 4.262112 3.711003 2.732869 11 H 2.733085 2.514828 3.711026 3.062542 3.444314 12 H 2.732869 3.061943 3.710959 2.514790 2.733086 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.733062 3.062506 2.514803 3.711009 2.732894 15 H 2.732894 2.514816 3.061981 3.710977 3.444314 16 H 3.444315 3.711016 3.710970 4.262113 2.733061 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711372 2.515671 3.060718 1.070000 0.000000 11 H 4.262111 3.711600 3.710386 1.070000 1.747303 12 H 3.710611 3.063768 2.513951 1.070000 1.747303 13 C 2.733878 2.732078 3.444313 2.514809 2.733085 14 H 2.515698 3.060755 3.711390 3.444314 3.711029 15 H 3.711613 3.710372 4.262111 2.733060 3.062532 16 H 3.063731 2.513923 3.710593 2.732894 2.514836 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 3.710955 4.262112 1.070000 0.000000 15 H 2.514782 3.710998 1.070000 1.747303 0.000000 16 H 3.061953 3.710986 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471193254 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717023. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -497.949424284 A.U. after 11 cycles Convg = 0.3807D-08 -V/T = 1.9987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -76.75723 -10.29343 -10.29342 -10.29342 -10.29327 Alpha occ. eigenvalues -- -6.77161 -4.93137 -4.93136 -4.93136 -1.13026 Alpha occ. eigenvalues -- -0.95048 -0.95048 -0.95047 -0.74160 -0.69808 Alpha occ. eigenvalues -- -0.69808 -0.69808 -0.64287 -0.64287 -0.59477 Alpha occ. eigenvalues -- -0.59477 -0.59477 -0.56569 -0.56569 -0.56569 Alpha virt. eigenvalues -- -0.10170 -0.06480 -0.06480 -0.06480 -0.02201 Alpha virt. eigenvalues -- -0.02201 -0.01014 -0.01013 -0.01013 0.04767 Alpha virt. eigenvalues -- 0.04767 0.04767 0.06876 0.06877 0.06877 Alpha virt. eigenvalues -- 0.17596 0.31489 0.31490 0.31490 0.40082 Alpha virt. eigenvalues -- 0.42064 0.42065 0.63343 0.63343 0.63343 Alpha virt. eigenvalues -- 0.67621 0.70584 0.70585 0.70585 0.86316 Alpha virt. eigenvalues -- 0.86318 0.86318 0.86700 0.86700 0.86700 Alpha virt. eigenvalues -- 0.87630 0.87630 0.87631 0.89153 0.93219 Alpha virt. eigenvalues -- 0.93220 0.99781 0.99781 0.99781 1.77293 Alpha virt. eigenvalues -- 1.77293 1.77294 1.92974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.215243 0.353537 0.353537 0.353551 -0.133618 -0.005186 2 H 0.353537 0.400534 -0.005388 -0.005389 0.005115 0.000069 3 H 0.353537 -0.005388 0.400540 -0.005389 -0.005167 0.001651 4 H 0.353551 -0.005389 -0.005389 0.400539 -0.005167 -0.000134 5 C -0.133618 0.005115 -0.005167 -0.005167 6.215355 0.353535 6 H -0.005186 0.000069 0.001651 -0.000134 0.353535 0.400541 7 H 0.005115 -0.000062 0.000068 0.000068 0.353554 -0.005389 8 H -0.005146 0.000068 -0.000133 0.001642 0.353555 -0.005389 9 C -0.133619 -0.005165 0.005116 -0.005165 -0.133619 0.005115 10 H 0.005115 0.000068 -0.000062 0.000068 -0.005169 0.000068 11 H -0.005171 0.001646 0.000068 -0.000133 0.005116 -0.000062 12 H -0.005170 -0.000134 0.000069 0.001646 -0.005166 0.000068 13 C -0.133639 -0.005170 -0.005168 0.005115 -0.133618 -0.005149 14 H -0.005165 -0.000133 0.001647 0.000068 -0.005168 0.001642 15 H -0.005164 0.001646 -0.000134 0.000068 0.005115 0.000068 16 H 0.005115 0.000068 0.000068 -0.000062 -0.005165 -0.000133 17 P 0.153837 -0.030873 -0.030872 -0.030884 0.153731 -0.030867 7 8 9 10 11 12 1 C 0.005115 -0.005146 -0.133619 0.005115 -0.005171 -0.005170 2 H -0.000062 0.000068 -0.005165 0.000068 0.001646 -0.000134 3 H 0.000068 -0.000133 0.005116 -0.000062 0.000068 0.000069 4 H 0.000068 0.001642 -0.005165 0.000068 -0.000133 0.001646 5 C 0.353554 0.353555 -0.133619 -0.005169 0.005116 -0.005166 6 H -0.005389 -0.005389 0.005115 0.000068 -0.000062 0.000068 7 H 0.400537 -0.005386 -0.005151 0.001642 0.000068 -0.000133 8 H -0.005386 0.400537 -0.005188 -0.000134 0.000069 0.001650 9 C -0.005151 -0.005188 6.215275 0.353534 0.353546 0.353525 10 H 0.001642 -0.000134 0.353534 0.400509 -0.005388 -0.005384 11 H 0.000068 0.000069 0.353546 -0.005388 0.400510 -0.005388 12 H -0.000133 0.001650 0.353525 -0.005384 -0.005388 0.400515 13 C -0.005182 0.005115 -0.133619 -0.005166 -0.005166 0.005115 14 H -0.000134 0.000068 0.005115 0.000068 0.000069 -0.000062 15 H 0.000069 -0.000062 -0.005171 -0.000134 0.001646 0.000068 16 H 0.001651 0.000068 -0.005168 0.001646 -0.000134 0.000068 17 P -0.030893 -0.030893 0.153915 -0.030877 -0.030874 -0.030874 13 14 15 16 17 1 C -0.133639 -0.005165 -0.005164 0.005115 0.153837 2 H -0.005170 -0.000133 0.001646 0.000068 -0.030873 3 H -0.005168 0.001647 -0.000134 0.000068 -0.030872 4 H 0.005115 0.000068 0.000068 -0.000062 -0.030884 5 C -0.133618 -0.005168 0.005115 -0.005165 0.153731 6 H -0.005149 0.001642 0.000068 -0.000133 -0.030867 7 H -0.005182 -0.000134 0.000069 0.001651 -0.030893 8 H 0.005115 0.000068 -0.000062 0.000068 -0.030893 9 C -0.133619 0.005115 -0.005171 -0.005168 0.153915 10 H -0.005166 0.000068 -0.000134 0.001646 -0.030877 11 H -0.005166 0.000069 0.001646 -0.000134 -0.030874 12 H 0.005115 -0.000062 0.000068 0.000068 -0.030874 13 C 6.215244 0.353546 0.353536 0.353542 0.153836 14 H 0.353546 0.400533 -0.005387 -0.005389 -0.030876 15 H 0.353536 -0.005387 0.400535 -0.005390 -0.030873 16 H 0.353542 -0.005389 -0.005390 0.400545 -0.030881 17 P 0.153836 -0.030876 -0.030873 -0.030881 13.177138 Mulliken atomic charges: 1 1 C -1.013173 2 H 0.289562 3 H 0.289548 4 H 0.289556 5 C -1.013218 6 H 0.289550 7 H 0.289558 8 H 0.289558 9 C -1.013274 10 H 0.289596 11 H 0.289577 12 H 0.289586 13 C -1.013173 14 H 0.289558 15 H 0.289562 16 H 0.289547 17 P 1.578081 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144506 5 C -0.144552 9 C -0.144515 13 C -0.144507 17 P 1.578081 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4296.6305 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0160 Y= -17.2443 Z= 0.0000 Tot= 22.2219 Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8039 YY= 28.8148 ZZ= -33.0953 XY= -50.3199 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6295 YY= 27.6403 ZZ= -34.2698 XY= -50.3199 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -167.7410 YYY= 136.0451 ZZZ= -0.0048 XYY= 82.7682 XXY= -28.0182 XXZ= -0.0001 XZZ= -97.8898 YZZ= 116.9557 YYZ= 0.0049 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1498.4336 YYYY= -1976.9950 ZZZZ= -188.8098 XXXY= 602.2131 XXXZ= -0.0012 YYYX= 408.0266 YYYZ= -0.0530 ZZZX= -0.0039 ZZZY= 0.0170 XXYY= -254.0368 XXZZ= -354.6342 YYZZ= -476.1423 XXYZ= 0.0003 YYXZ= 0.0048 ZZXY= 349.1332 N-N= 3.004471193254D+02 E-N=-1.764535811745D+03 KE= 4.986023724708D+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 0.072199905 0.102034213 0.176852231 2 1 0.018680831 0.006568086 0.011311364 3 1 -0.000116219 0.019827102 0.011273889 4 1 -0.000106431 -0.000120164 0.022762079 5 6 -0.216755498 0.000040736 -0.000002367 6 1 -0.018389686 0.013310551 0.000012769 7 1 -0.018428647 -0.006673720 -0.011515613 8 1 -0.018430726 -0.006692342 0.011506099 9 6 0.072246701 -0.204232323 -0.000007579 10 1 -0.000098931 -0.019751017 -0.011500541 11 1 0.018693006 -0.013014720 -0.000003977 12 1 -0.000093241 -0.019747009 0.011501578 13 6 0.072199787 0.102047947 -0.176844602 14 1 -0.000121811 0.019827703 -0.011277167 15 1 0.018680533 0.006574632 -0.011307721 16 1 -0.000100725 -0.000122636 -0.022759812 17 15 -0.000058848 0.000122961 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.216755498 RMS 0.061667001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.272310751 RMS 0.060947946 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=-3.20519000D-01 EMin= 4.60355380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.07424043 RMS(Int)= 0.00009277 Iteration 2 RMS(Cart)= 0.00006993 RMS(Int)= 0.00005509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01869 0.00000 0.01383 0.01383 2.03583 R2 2.02201 0.01873 0.00000 0.01386 0.01386 2.03586 R3 2.02201 0.01868 0.00000 0.01382 0.01382 2.03583 R4 2.91018 0.27213 0.00000 0.14402 0.14402 3.05419 R5 2.02201 0.01869 0.00000 0.01383 0.01383 2.03584 R6 2.02201 0.01869 0.00000 0.01383 0.01383 2.03583 R7 2.02201 0.01869 0.00000 0.01383 0.01383 2.03584 R8 2.91018 0.27200 0.00000 0.14395 0.14395 3.05413 R9 2.02201 0.01874 0.00000 0.01387 0.01387 2.03587 R10 2.02201 0.01868 0.00000 0.01383 0.01383 2.03583 R11 2.02201 0.01874 0.00000 0.01386 0.01386 2.03587 R12 2.91018 0.27231 0.00000 0.14411 0.14411 3.05429 R13 2.02201 0.01873 0.00000 0.01386 0.01386 2.03587 R14 2.02201 0.01869 0.00000 0.01383 0.01383 2.03583 R15 2.02201 0.01867 0.00000 0.01382 0.01382 2.03583 R16 2.91018 0.27213 0.00000 0.14402 0.14402 3.05420 A1 1.91063 -0.01320 0.00000 -0.01408 -0.01418 1.89645 A2 1.91063 -0.01318 0.00000 -0.01406 -0.01416 1.89648 A3 1.91063 0.01325 0.00000 0.01414 0.01403 1.92467 A4 1.91063 -0.01316 0.00000 -0.01404 -0.01414 1.89649 A5 1.91063 0.01314 0.00000 0.01402 0.01392 1.92455 A6 1.91063 0.01314 0.00000 0.01402 0.01392 1.92455 A7 1.91063 -0.01305 0.00000 -0.01393 -0.01402 1.89661 A8 1.91063 -0.01305 0.00000 -0.01393 -0.01403 1.89661 A9 1.91063 0.01301 0.00000 0.01388 0.01378 1.92441 A10 1.91063 -0.01310 0.00000 -0.01398 -0.01408 1.89656 A11 1.91063 0.01310 0.00000 0.01397 0.01387 1.92450 A12 1.91063 0.01310 0.00000 0.01397 0.01387 1.92451 A13 1.91063 -0.01319 0.00000 -0.01407 -0.01417 1.89646 A14 1.91063 -0.01325 0.00000 -0.01414 -0.01424 1.89639 A15 1.91063 0.01324 0.00000 0.01413 0.01402 1.92466 A16 1.91063 -0.01319 0.00000 -0.01407 -0.01417 1.89646 A17 1.91063 0.01315 0.00000 0.01403 0.01393 1.92456 A18 1.91063 0.01324 0.00000 0.01413 0.01402 1.92465 A19 1.91063 -0.01320 0.00000 -0.01408 -0.01418 1.89645 A20 1.91063 -0.01316 0.00000 -0.01404 -0.01414 1.89649 A21 1.91063 0.01314 0.00000 0.01402 0.01392 1.92455 A22 1.91063 -0.01318 0.00000 -0.01405 -0.01416 1.89648 A23 1.91063 0.01325 0.00000 0.01414 0.01403 1.92467 A24 1.91063 0.01314 0.00000 0.01402 0.01392 1.92455 A25 1.91063 -0.00003 0.00000 -0.00004 -0.00004 1.91059 A26 1.91063 0.00002 0.00000 0.00002 0.00002 1.91065 A27 1.91063 0.00002 0.00000 0.00002 0.00002 1.91066 A28 1.91063 0.00001 0.00000 0.00001 0.00001 1.91065 A29 1.91063 -0.00003 0.00000 -0.00004 -0.00004 1.91059 A30 1.91063 0.00002 0.00000 0.00002 0.00002 1.91066 D1 3.14140 0.00003 0.00000 0.00004 0.00004 3.14143 D2 1.04700 0.00002 0.00000 0.00003 0.00003 1.04703 D3 -1.04739 -0.00002 0.00000 -0.00002 -0.00002 -1.04741 D4 -1.04739 0.00003 0.00000 0.00004 0.00004 -1.04736 D5 3.14140 0.00002 0.00000 0.00003 0.00003 3.14143 D6 1.04700 -0.00002 0.00000 -0.00002 -0.00002 1.04698 D7 1.04700 0.00001 0.00000 0.00001 0.00001 1.04701 D8 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D9 3.14140 -0.00004 0.00000 -0.00005 -0.00005 3.14135 D10 1.04526 0.00000 0.00000 0.00000 0.00000 1.04526 D11 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D12 -1.04914 0.00002 0.00000 0.00002 0.00002 -1.04911 D13 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D14 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D15 1.04526 0.00002 0.00000 0.00003 0.00003 1.04528 D16 -1.04914 0.00000 0.00000 0.00000 0.00000 -1.04913 D17 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D18 3.13965 0.00002 0.00000 0.00002 0.00002 3.13968 D19 3.14136 -0.00003 0.00000 -0.00004 -0.00004 3.14132 D20 1.04696 -0.00001 0.00000 -0.00001 -0.00001 1.04695 D21 -1.04743 0.00001 0.00000 0.00002 0.00002 -1.04741 D22 -1.04743 -0.00002 0.00000 -0.00003 -0.00003 -1.04746 D23 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D24 1.04696 0.00002 0.00000 0.00003 0.00003 1.04699 D25 1.04696 -0.00001 0.00000 -0.00002 -0.00002 1.04695 D26 -1.04743 0.00001 0.00000 0.00001 0.00001 -1.04742 D27 3.14136 0.00003 0.00000 0.00004 0.00004 3.14140 D28 -1.04738 0.00002 0.00000 0.00002 0.00002 -1.04736 D29 1.04702 -0.00003 0.00000 -0.00004 -0.00004 1.04698 D30 3.14141 -0.00002 0.00000 -0.00003 -0.00003 3.14138 D31 1.04702 0.00002 0.00000 0.00002 0.00002 1.04704 D32 3.14141 -0.00003 0.00000 -0.00004 -0.00004 3.14138 D33 -1.04738 -0.00002 0.00000 -0.00003 -0.00003 -1.04741 D34 3.14141 0.00004 0.00000 0.00005 0.00005 3.14146 D35 -1.04738 -0.00001 0.00000 -0.00001 -0.00001 -1.04738 D36 1.04702 0.00000 0.00000 0.00000 0.00000 1.04702 Item Value Threshold Converged? Maximum Force 0.272311 0.000450 NO RMS Force 0.060948 0.000300 NO Maximum Displacement 0.175145 0.001800 NO RMS Displacement 0.074240 0.001200 NO Predicted change in Energy=-1.366222D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.456741 -2.828278 1.319641 2 1 0 4.533951 -2.820879 1.332851 3 1 0 3.104883 -1.810105 1.332525 4 1 0 3.104543 -3.325960 2.207827 5 6 0 1.301859 -3.590104 0.000000 6 1 0 0.928831 -2.579430 0.001948 7 1 0 0.928680 -4.093716 -0.876199 8 1 0 0.928677 -4.097088 0.874252 9 6 0 3.456747 -5.114009 -0.000001 10 1 0 3.104576 -5.634470 -0.875074 11 1 0 4.533958 -5.129040 -0.000237 12 1 0 3.104961 -5.634334 0.875306 13 6 0 3.456741 -2.828276 -1.319640 14 1 0 3.104574 -1.810211 -1.332712 15 1 0 4.533951 -2.820548 -1.332661 16 1 0 3.104852 -3.326174 -2.207826 17 15 0 2.918034 -3.590169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077317 0.000000 3 H 1.077333 1.750400 0.000000 4 H 1.077314 1.750399 1.750420 0.000000 5 C 2.639195 3.579752 2.862677 2.862506 0.000000 6 H 2.861567 3.850518 2.664113 3.186994 1.077318 7 H 3.579684 4.415654 3.850871 3.851629 1.077317 8 H 2.863452 3.851886 3.190013 2.665981 1.077318 9 C 2.639322 2.862745 3.579835 2.862808 2.639285 10 H 3.579875 3.851537 4.415797 3.851428 2.862687 11 H 2.862862 2.665470 3.851472 3.189023 3.579775 12 H 2.862714 3.188556 3.851464 2.665371 2.862903 13 C 2.639281 2.862891 2.862596 3.579771 2.639195 14 H 2.862771 3.189012 2.665237 3.851352 2.862503 15 H 2.862717 2.665512 3.188487 3.851455 3.579752 16 H 3.579770 3.851499 3.851305 4.415653 2.862681 17 P 1.616210 2.231477 2.231404 2.231388 1.616175 6 7 8 9 10 6 H 0.000000 7 H 1.750487 0.000000 8 H 1.750485 1.750454 0.000000 9 C 3.579727 2.863537 2.861745 0.000000 10 H 3.851792 2.666168 3.187197 1.077338 0.000000 11 H 4.415591 3.851913 3.850676 1.077316 1.750409 12 H 3.851068 3.190215 2.664458 1.077337 1.750380 13 C 2.863363 2.861655 3.579686 2.639322 2.862933 14 H 2.665872 3.187054 3.851626 3.579836 3.851544 15 H 3.851780 3.850623 4.415656 2.862920 3.189146 16 H 3.189952 2.664222 3.850877 2.862634 2.665419 17 P 2.231260 2.231326 2.231328 1.616261 2.231529 11 12 13 14 15 11 H 0.000000 12 H 1.750408 0.000000 13 C 2.862645 3.579874 0.000000 14 H 3.851396 4.415797 1.077334 0.000000 15 H 2.665424 3.851561 1.077317 1.750400 0.000000 16 H 3.188435 3.851403 1.077313 1.750420 1.750399 17 P 2.231442 2.231527 1.616210 2.231405 2.231477 16 17 16 H 0.000000 17 P 2.231387 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): 4.0845446 4.0844243 4.0842213 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.5123251036 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717023. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.079803400 A.U. after 12 cycles Convg = 0.4619D-08 -V/T = 2.0011 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 0.043942461 0.062088054 0.107612880 2 1 0.012918636 0.003732693 0.006354024 3 1 -0.000848798 0.013416116 0.006390269 4 1 -0.000852462 -0.001198315 0.014777179 5 6 -0.131916718 0.000026771 -0.000001328 6 1 -0.011201037 0.009722149 0.000009850 7 1 -0.011193312 -0.004883811 -0.008445396 8 1 -0.011194056 -0.004899029 0.008437449 9 6 0.043956505 -0.124272311 -0.000006265 10 1 -0.000841259 -0.012269174 -0.008448509 11 1 0.012941656 -0.007358053 -0.000002737 12 1 -0.000838721 -0.012266232 0.008450245 13 6 0.043942376 0.062099413 -0.107606525 14 1 -0.000851636 0.013415786 -0.006393040 15 1 0.012918450 0.003736908 -0.006351575 16 1 -0.000849158 -0.001200527 -0.014776073 17 15 -0.000032928 0.000109560 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.131916718 RMS 0.037616473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165640559 RMS 0.037104949 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= -1.30D-01 DEPred=-1.37D-01 R= 9.54D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.54D-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)= 0.10955615 RMS(Int)= 0.01951237 Iteration 2 RMS(Cart)= 0.03894531 RMS(Int)= 0.00030612 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00030612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03583 0.01303 0.02765 0.00000 0.02765 2.06349 R2 2.03586 0.01303 0.02771 0.00000 0.02771 2.06358 R3 2.03583 0.01302 0.02764 0.00000 0.02764 2.06347 R4 3.05419 0.16551 0.28803 0.00000 0.28803 3.34223 R5 2.03584 0.01301 0.02766 0.00000 0.02766 2.06350 R6 2.03583 0.01302 0.02765 0.00000 0.02765 2.06349 R7 2.03584 0.01303 0.02766 0.00000 0.02766 2.06349 R8 3.05413 0.16551 0.28790 0.00000 0.28790 3.34203 R9 2.03587 0.01307 0.02773 0.00000 0.02773 2.06361 R10 2.03583 0.01303 0.02765 0.00000 0.02765 2.06348 R11 2.03587 0.01307 0.02773 0.00000 0.02773 2.06360 R12 3.05429 0.16564 0.28822 0.00000 0.28822 3.34252 R13 2.03587 0.01303 0.02772 0.00000 0.02772 2.06358 R14 2.03583 0.01303 0.02765 0.00000 0.02765 2.06349 R15 2.03583 0.01301 0.02764 0.00000 0.02764 2.06346 R16 3.05420 0.16551 0.28803 0.00000 0.28803 3.34223 A1 1.89645 -0.00733 -0.02836 0.00000 -0.02891 1.86754 A2 1.89648 -0.00728 -0.02831 0.00000 -0.02886 1.86762 A3 1.92467 0.00711 0.02807 0.00000 0.02748 1.95214 A4 1.89649 -0.00730 -0.02829 0.00000 -0.02883 1.86766 A5 1.92455 0.00712 0.02784 0.00000 0.02725 1.95180 A6 1.92455 0.00706 0.02783 0.00000 0.02724 1.95179 A7 1.89661 -0.00725 -0.02805 0.00000 -0.02858 1.86803 A8 1.89661 -0.00725 -0.02805 0.00000 -0.02859 1.86802 A9 1.92441 0.00706 0.02756 0.00000 0.02698 1.95139 A10 1.89656 -0.00725 -0.02815 0.00000 -0.02869 1.86787 A11 1.92450 0.00705 0.02774 0.00000 0.02716 1.95166 A12 1.92451 0.00705 0.02775 0.00000 0.02716 1.95167 A13 1.89646 -0.00732 -0.02834 0.00000 -0.02889 1.86757 A14 1.89639 -0.00733 -0.02849 0.00000 -0.02904 1.86735 A15 1.92466 0.00712 0.02805 0.00000 0.02745 1.95211 A16 1.89646 -0.00732 -0.02834 0.00000 -0.02889 1.86758 A17 1.92456 0.00710 0.02785 0.00000 0.02726 1.95182 A18 1.92465 0.00712 0.02804 0.00000 0.02745 1.95210 A19 1.89645 -0.00733 -0.02836 0.00000 -0.02891 1.86754 A20 1.89649 -0.00730 -0.02829 0.00000 -0.02883 1.86766 A21 1.92455 0.00712 0.02784 0.00000 0.02725 1.95180 A22 1.89648 -0.00728 -0.02831 0.00000 -0.02886 1.86762 A23 1.92467 0.00711 0.02807 0.00000 0.02748 1.95214 A24 1.92455 0.00706 0.02783 0.00000 0.02724 1.95179 A25 1.91059 0.00000 -0.00008 0.00000 -0.00008 1.91051 A26 1.91065 0.00000 0.00004 0.00000 0.00004 1.91070 A27 1.91066 0.00000 0.00004 0.00000 0.00004 1.91070 A28 1.91065 -0.00001 0.00003 0.00000 0.00003 1.91067 A29 1.91059 0.00000 -0.00008 0.00000 -0.00008 1.91051 A30 1.91066 0.00000 0.00004 0.00000 0.00004 1.91070 D1 3.14143 0.00001 0.00007 0.00000 0.00007 3.14151 D2 1.04703 0.00002 0.00006 0.00000 0.00006 1.04709 D3 -1.04741 0.00002 -0.00005 0.00000 -0.00005 -1.04746 D4 -1.04736 0.00001 0.00007 0.00000 0.00007 -1.04728 D5 3.14143 0.00002 0.00006 0.00000 0.00006 3.14149 D6 1.04698 0.00001 -0.00005 0.00000 -0.00005 1.04694 D7 1.04701 0.00000 0.00001 0.00000 0.00001 1.04702 D8 -1.04739 0.00001 0.00000 0.00000 0.00000 -1.04739 D9 3.14135 0.00001 -0.00011 0.00000 -0.00011 3.14124 D10 1.04526 0.00001 0.00000 0.00000 0.00000 1.04526 D11 3.13967 0.00001 0.00002 0.00000 0.00002 3.13969 D12 -1.04911 0.00001 0.00005 0.00000 0.00005 -1.04907 D13 3.13966 0.00001 0.00001 0.00000 0.00001 3.13966 D14 -1.04912 0.00001 0.00003 0.00000 0.00003 -1.04910 D15 1.04528 0.00001 0.00005 0.00000 0.00005 1.04533 D16 -1.04913 0.00000 0.00000 0.00000 0.00000 -1.04913 D17 1.04527 0.00000 0.00002 0.00000 0.00002 1.04530 D18 3.13968 0.00000 0.00005 0.00000 0.00005 3.13972 D19 3.14132 0.00000 -0.00007 0.00000 -0.00007 3.14125 D20 1.04695 0.00000 -0.00002 0.00000 -0.00002 1.04694 D21 -1.04741 0.00000 0.00003 0.00000 0.00003 -1.04738 D22 -1.04746 0.00000 -0.00005 0.00000 -0.00005 -1.04751 D23 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D24 1.04699 0.00000 0.00005 0.00000 0.00005 1.04704 D25 1.04695 0.00000 -0.00003 0.00000 -0.00004 1.04691 D26 -1.04742 0.00000 0.00002 0.00000 0.00002 -1.04740 D27 3.14140 0.00000 0.00007 0.00000 0.00007 3.14147 D28 -1.04736 -0.00001 0.00004 0.00000 0.00004 -1.04731 D29 1.04698 -0.00001 -0.00007 0.00000 -0.00008 1.04690 D30 3.14138 -0.00002 -0.00006 0.00000 -0.00006 3.14132 D31 1.04704 -0.00002 0.00004 0.00000 0.00004 1.04708 D32 3.14138 -0.00001 -0.00007 0.00000 -0.00008 3.14130 D33 -1.04741 -0.00002 -0.00006 0.00000 -0.00006 -1.04747 D34 3.14146 -0.00001 0.00010 0.00000 0.00011 3.14157 D35 -1.04738 0.00000 -0.00001 0.00000 -0.00001 -1.04740 D36 1.04702 -0.00001 0.00000 0.00000 0.00000 1.04701 Item Value Threshold Converged? Maximum Force 0.165641 0.000450 NO RMS Force 0.037105 0.000300 NO Maximum Displacement 0.349823 0.001800 NO RMS Displacement 0.148315 0.001200 NO Predicted change in Energy=-7.118684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.507471 -2.756422 1.444117 2 1 0 4.598478 -2.733879 1.483515 3 1 0 3.165069 -1.720219 1.482930 4 1 0 3.164722 -3.240634 2.360848 5 6 0 1.149521 -3.590016 0.000000 6 1 0 0.743982 -2.576162 0.001931 7 1 0 0.743566 -4.095162 -0.878855 8 1 0 0.743558 -4.098501 0.876927 9 6 0 3.507548 -5.257842 -0.000004 10 1 0 3.164953 -5.809966 -0.877660 11 1 0 4.598567 -5.302863 -0.000241 12 1 0 3.165339 -5.809828 0.877885 13 6 0 3.507471 -2.756414 -1.444113 14 1 0 3.164756 -1.720318 -1.483113 15 1 0 4.598477 -2.733538 -1.483321 16 1 0 3.165034 -3.240841 -2.360844 17 15 0 2.918046 -3.590184 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091951 0.000000 3 H 1.091999 1.755610 0.000000 4 H 1.091941 1.755611 1.755677 0.000000 5 C 2.887955 3.850857 3.123725 3.123572 0.000000 6 H 3.122381 4.132445 2.964399 3.444705 1.091955 7 H 3.850662 4.721677 4.133045 4.133750 1.091951 8 H 3.124435 4.134072 3.447779 2.966477 1.091954 9 C 2.888354 3.124316 3.851125 3.124144 2.888241 10 H 3.851246 4.134302 4.722120 4.133933 3.124169 11 H 3.124264 2.966684 4.134012 3.447237 3.850943 12 H 3.124254 3.447048 4.134124 2.966469 3.124383 13 C 2.888230 3.124390 3.123864 3.850932 2.887955 14 H 3.124042 3.447281 2.966043 4.133690 3.123551 15 H 3.124213 2.966836 3.446755 4.134058 3.850857 16 H 3.850929 4.134111 4.133630 4.721692 3.123748 17 P 1.768631 2.399569 2.399349 2.399299 1.768526 6 7 8 9 10 6 H 0.000000 7 H 1.755888 0.000000 8 H 1.755885 1.755786 0.000000 9 C 3.850805 3.124708 3.122934 0.000000 10 H 4.134279 2.967098 3.445409 1.092013 0.000000 11 H 4.721517 4.134191 4.132917 1.091948 1.755638 12 H 4.133625 3.448362 2.965411 1.092010 1.755545 13 C 3.124164 3.122648 3.850667 2.888355 3.124479 14 H 2.966137 3.444876 4.133732 3.851128 4.134222 15 H 4.133748 4.132764 4.721683 3.124495 3.447641 16 H 3.447607 2.964736 4.133072 3.123967 2.966519 17 P 2.398916 2.399115 2.399122 1.768783 2.399725 11 12 13 14 15 11 H 0.000000 12 H 1.755637 0.000000 13 C 3.124046 3.851242 0.000000 14 H 4.133927 4.722118 1.092002 0.000000 15 H 2.966641 4.134337 1.091950 1.755611 0.000000 16 H 3.446650 4.133891 1.091938 1.755677 1.755610 17 P 2.399462 2.399720 1.768631 2.399352 2.399569 16 17 16 H 0.000000 17 P 2.399297 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): 3.4496793 3.4493925 3.4488928 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.5096004372 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717607. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.191677576 A.U. after 12 cycles Convg = 0.6302D-08 -V/T = 2.0046 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 0.014281095 0.020198632 0.034973914 2 1 0.002463135 -0.001438789 -0.002554044 3 1 -0.002169562 0.001801599 -0.002502993 4 1 -0.002190650 -0.003114155 0.000317603 5 6 -0.042828984 -0.000015014 0.000000470 6 1 0.001875053 0.003224534 0.000001315 7 1 0.001909880 -0.001617058 -0.002833517 8 1 0.001910006 -0.001620107 0.002830797 9 6 0.014263797 -0.040405241 -0.000004701 10 1 -0.002164830 0.001281690 -0.002843972 11 1 0.002449058 0.002921007 -0.000000808 12 1 -0.002165252 0.001281925 0.002846320 13 6 0.014280809 0.020206953 -0.034969221 14 1 -0.002169688 0.001799843 0.002501809 15 1 0.002463355 -0.001437701 0.002554855 16 1 -0.002190772 -0.003116141 -0.000318364 17 15 -0.000016449 0.000048026 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.042828984 RMS 0.012137617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037134043 RMS 0.008389997 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 0.08250 Eigenvalues --- 0.08251 0.08251 0.08251 0.08252 0.08252 Eigenvalues --- 0.08254 0.08255 0.08311 0.08312 0.08313 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16258 0.16259 0.16607 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 --- 0.37552 0.44271 0.64821 0.64821 0.64821 RFO step: Lambda=-4.00412212D-03 EMin= 4.60355379D-02 Quartic linear search produced a step of 0.46412. Iteration 1 RMS(Cart)= 0.05739821 RMS(Int)= 0.00024021 Iteration 2 RMS(Cart)= 0.00022685 RMS(Int)= 0.00016138 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06349 0.00234 0.01283 0.00052 0.01335 2.07684 R2 2.06358 0.00230 0.01286 0.00037 0.01323 2.07681 R3 2.06347 0.00234 0.01283 0.00051 0.01333 2.07680 R4 3.34223 0.03704 0.13368 0.01446 0.14814 3.49037 R5 2.06350 0.00230 0.01284 0.00039 0.01322 2.07672 R6 2.06349 0.00232 0.01284 0.00043 0.01326 2.07675 R7 2.06349 0.00232 0.01284 0.00042 0.01326 2.07675 R8 3.34203 0.03713 0.13362 0.01465 0.14827 3.49030 R9 2.06361 0.00232 0.01287 0.00040 0.01327 2.07688 R10 2.06348 0.00232 0.01283 0.00044 0.01327 2.07675 R11 2.06360 0.00232 0.01287 0.00041 0.01328 2.07688 R12 3.34252 0.03705 0.13377 0.01443 0.14820 3.49071 R13 2.06358 0.00230 0.01286 0.00036 0.01323 2.07681 R14 2.06349 0.00234 0.01283 0.00052 0.01335 2.07684 R15 2.06346 0.00234 0.01283 0.00051 0.01334 2.07680 R16 3.34223 0.03704 0.13368 0.01446 0.14814 3.49037 A1 1.86754 0.00309 -0.01342 0.03190 0.01819 1.88574 A2 1.86762 0.00312 -0.01339 0.03212 0.01843 1.88604 A3 1.95214 -0.00290 0.01275 -0.02985 -0.01740 1.93474 A4 1.86766 0.00309 -0.01338 0.03202 0.01835 1.88601 A5 1.95180 -0.00281 0.01265 -0.02923 -0.01689 1.93491 A6 1.95179 -0.00287 0.01264 -0.02959 -0.01725 1.93454 A7 1.86803 0.00304 -0.01327 0.03149 0.01794 1.88597 A8 1.86802 0.00304 -0.01327 0.03150 0.01795 1.88596 A9 1.95139 -0.00278 0.01252 -0.02893 -0.01670 1.93469 A10 1.86787 0.00308 -0.01331 0.03184 0.01823 1.88610 A11 1.95166 -0.00284 0.01261 -0.02934 -0.01703 1.93463 A12 1.95167 -0.00284 0.01261 -0.02933 -0.01703 1.93464 A13 1.86757 0.00309 -0.01341 0.03194 0.01824 1.88581 A14 1.86735 0.00311 -0.01348 0.03217 0.01840 1.88576 A15 1.95211 -0.00285 0.01274 -0.02946 -0.01702 1.93509 A16 1.86758 0.00309 -0.01341 0.03194 0.01824 1.88582 A17 1.95182 -0.00287 0.01265 -0.02974 -0.01739 1.93443 A18 1.95210 -0.00286 0.01274 -0.02947 -0.01703 1.93507 A19 1.86754 0.00309 -0.01342 0.03190 0.01819 1.88574 A20 1.86766 0.00309 -0.01338 0.03202 0.01835 1.88601 A21 1.95180 -0.00281 0.01265 -0.02922 -0.01688 1.93492 A22 1.86762 0.00312 -0.01339 0.03212 0.01843 1.88605 A23 1.95214 -0.00290 0.01275 -0.02984 -0.01740 1.93474 A24 1.95179 -0.00288 0.01264 -0.02960 -0.01726 1.93453 A25 1.91051 0.00003 -0.00004 0.00037 0.00033 1.91085 A26 1.91070 -0.00002 0.00002 -0.00032 -0.00030 1.91040 A27 1.91070 -0.00001 0.00002 -0.00012 -0.00010 1.91060 A28 1.91067 -0.00001 0.00001 0.00004 0.00006 1.91073 A29 1.91051 0.00003 -0.00004 0.00035 0.00032 1.91083 A30 1.91070 -0.00002 0.00002 -0.00032 -0.00030 1.91040 D1 3.14151 -0.00001 0.00003 -0.00003 0.00000 3.14151 D2 1.04709 -0.00001 0.00003 -0.00011 -0.00008 1.04701 D3 -1.04746 0.00004 -0.00002 0.00055 0.00053 -1.04693 D4 -1.04728 -0.00002 0.00003 -0.00015 -0.00012 -1.04740 D5 3.14149 -0.00001 0.00003 -0.00023 -0.00020 3.14129 D6 1.04694 0.00003 -0.00002 0.00043 0.00041 1.04735 D7 1.04702 0.00000 0.00000 0.00007 0.00007 1.04709 D8 -1.04739 0.00000 0.00000 -0.00001 -0.00002 -1.04741 D9 3.14124 0.00004 -0.00005 0.00065 0.00060 -3.14135 D10 1.04526 0.00001 0.00000 0.00022 0.00022 1.04548 D11 3.13969 0.00000 0.00001 0.00008 0.00009 3.13978 D12 -1.04907 -0.00001 0.00002 -0.00007 -0.00005 -1.04912 D13 3.13966 0.00001 0.00000 0.00017 0.00017 3.13983 D14 -1.04910 0.00000 0.00001 0.00003 0.00004 -1.04906 D15 1.04533 -0.00001 0.00002 -0.00012 -0.00010 1.04523 D16 -1.04913 0.00001 0.00000 0.00026 0.00026 -1.04887 D17 1.04530 0.00000 0.00001 0.00012 0.00013 1.04543 D18 3.13972 0.00000 0.00002 -0.00003 -0.00001 3.13972 D19 3.14125 0.00003 -0.00003 0.00044 0.00040 -3.14154 D20 1.04694 0.00001 -0.00001 0.00015 0.00014 1.04708 D21 -1.04738 -0.00001 0.00002 -0.00011 -0.00010 -1.04747 D22 -1.04751 0.00002 -0.00003 0.00028 0.00025 -1.04726 D23 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D24 1.04704 -0.00002 0.00002 -0.00027 -0.00024 1.04680 D25 1.04691 0.00001 -0.00002 0.00012 0.00010 1.04701 D26 -1.04740 -0.00001 0.00001 -0.00016 -0.00015 -1.04756 D27 3.14147 -0.00003 0.00003 -0.00043 -0.00039 3.14108 D28 -1.04731 -0.00003 0.00002 -0.00044 -0.00042 -1.04773 D29 1.04690 0.00002 -0.00004 0.00015 0.00012 1.04702 D30 3.14132 0.00001 -0.00003 0.00023 0.00020 3.14151 D31 1.04708 -0.00004 0.00002 -0.00055 -0.00053 1.04655 D32 3.14130 0.00001 -0.00003 0.00004 0.00000 3.14130 D33 -1.04747 0.00001 -0.00003 0.00011 0.00008 -1.04739 D34 3.14157 -0.00004 0.00005 -0.00066 -0.00060 3.14097 D35 -1.04740 0.00000 -0.00001 -0.00006 -0.00007 -1.04746 D36 1.04701 0.00000 0.00000 0.00001 0.00001 1.04703 Item Value Threshold Converged? Maximum Force 0.037134 0.000450 NO RMS Force 0.008390 0.000300 NO Maximum Displacement 0.148905 0.001800 NO RMS Displacement 0.057213 0.001200 NO Predicted change in Energy=-4.576803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.533736 -2.719529 1.508077 2 1 0 4.632440 -2.706460 1.530866 3 1 0 3.180355 -1.679150 1.531259 4 1 0 3.179924 -3.219943 2.420326 5 6 0 1.070723 -3.590030 -0.000005 6 1 0 0.679572 -2.563047 0.001866 7 1 0 0.679658 -4.101887 -0.890400 8 1 0 0.679635 -4.105132 0.888507 9 6 0 3.533641 -5.331493 -0.000011 10 1 0 3.180039 -5.871889 -0.889291 11 1 0 4.632303 -5.357516 -0.000250 12 1 0 3.180422 -5.871751 0.889504 13 6 0 3.533725 -2.719501 -1.508059 14 1 0 3.180025 -1.679234 -1.531426 15 1 0 4.632429 -2.706091 -1.530663 16 1 0 3.180218 -3.220136 -2.420305 17 15 0 2.917712 -3.590001 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099018 0.000000 3 H 1.099001 1.778740 0.000000 4 H 1.098997 1.778934 1.778899 0.000000 5 C 3.016375 3.976190 3.232148 3.231670 0.000000 6 H 3.231008 4.240704 3.061737 3.540087 1.098953 7 H 3.976100 4.840892 4.241176 4.241469 1.098969 8 H 3.232593 4.241884 3.542897 3.062919 1.098970 9 C 3.016072 3.231369 3.976080 3.231376 3.016398 10 H 3.976160 4.241058 4.841293 4.241035 3.232170 11 H 3.231234 3.061440 4.240760 3.540877 3.976035 12 H 3.231713 3.541013 4.241433 3.061944 3.232384 13 C 3.016137 3.231472 3.231820 3.975906 3.016360 14 H 3.232012 3.541516 3.062685 4.241477 3.231956 15 H 3.231292 3.061530 3.540973 4.240770 3.976180 16 H 3.975898 4.240821 4.241402 4.840631 3.231816 17 P 1.847023 2.462617 2.462738 2.462450 1.846988 6 7 8 9 10 6 H 0.000000 7 H 1.778811 0.000000 8 H 1.778808 1.778910 0.000000 9 C 3.976180 3.232637 3.230910 0.000000 10 H 4.242044 3.063464 3.540342 1.099036 0.000000 11 H 4.840779 4.241741 4.240512 1.098970 1.778776 12 H 4.241424 3.543204 3.061843 1.099035 1.778794 13 C 3.232730 3.230819 3.976096 3.016076 3.231953 14 H 3.063392 3.540056 4.241816 3.976088 4.241544 15 H 4.241955 4.240587 4.840897 3.231558 3.541620 16 H 3.542867 3.061191 4.240798 3.231186 3.061993 17 P 2.462500 2.462464 2.462476 1.847205 2.463062 11 12 13 14 15 11 H 0.000000 12 H 1.778780 0.000000 13 C 3.231019 3.976155 0.000000 14 H 4.240680 4.841291 1.099002 0.000000 15 H 3.061408 4.241101 1.099018 1.778739 0.000000 16 H 3.540283 4.240978 1.098997 1.778899 1.778938 17 P 2.462505 2.463049 1.847023 2.462745 2.462618 16 17 16 H 0.000000 17 P 2.462437 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): 3.1974759 3.1971072 3.1970612 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.6310123874 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717607. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.204090549 A.U. after 11 cycles Convg = 0.5444D-08 -V/T = 2.0058 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 0.005016157 0.007060665 0.012255444 2 1 -0.003072124 -0.001575969 -0.002743873 3 1 -0.000470166 -0.003423395 -0.002722469 4 1 -0.000448632 -0.000657513 -0.004328002 5 6 -0.014970079 -0.000034630 0.000000668 6 1 0.003963865 -0.001841273 -0.000007017 7 1 0.003993077 0.000913501 0.001588721 8 1 0.003993514 0.000923971 -0.001582992 9 6 0.005012405 -0.014181300 -0.000002531 10 1 -0.000449414 0.004084518 0.001588509 11 1 -0.003067940 0.003177181 0.000000860 12 1 -0.000450364 0.004084119 -0.001588654 13 6 0.005016093 0.007064975 -0.012252876 14 1 -0.000469546 -0.003423740 0.002722708 15 1 -0.003072090 -0.001577053 0.002743200 16 1 -0.000448912 -0.000657230 0.004327638 17 15 -0.000075843 0.000063173 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.014970079 RMS 0.004713638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003205681 RMS 0.002176628 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= -1.24D-02 DEPred=-4.58D-03 R= 2.71D+00 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 8.4853D-01 9.3659D-01 Trust test= 2.71D+00 RLast= 3.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08310 Eigenvalues --- 0.08311 0.08315 0.08380 0.08382 0.08382 Eigenvalues --- 0.08383 0.08383 0.08383 0.08383 0.08383 Eigenvalues --- 0.14599 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 0.27016 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 0.38617 0.64821 0.64821 0.64821 RFO step: Lambda=-1.90845722D-03 EMin= 4.60354927D-02 Quartic linear search produced a step of 0.15945. Iteration 1 RMS(Cart)= 0.00922257 RMS(Int)= 0.00024000 Iteration 2 RMS(Cart)= 0.00021749 RMS(Int)= 0.00013536 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07684 -0.00314 0.00213 -0.00952 -0.00739 2.06945 R2 2.07681 -0.00315 0.00211 -0.00952 -0.00741 2.06940 R3 2.07680 -0.00315 0.00213 -0.00953 -0.00740 2.06940 R4 3.49037 0.00301 0.02362 0.00493 0.02856 3.51892 R5 2.07672 -0.00313 0.00211 -0.00945 -0.00734 2.06938 R6 2.07675 -0.00314 0.00211 -0.00949 -0.00737 2.06938 R7 2.07675 -0.00314 0.00211 -0.00949 -0.00737 2.06938 R8 3.49030 0.00302 0.02364 0.00492 0.02857 3.51887 R9 2.07688 -0.00315 0.00212 -0.00951 -0.00740 2.06948 R10 2.07675 -0.00315 0.00212 -0.00952 -0.00741 2.06934 R11 2.07688 -0.00315 0.00212 -0.00951 -0.00740 2.06948 R12 3.49071 0.00302 0.02363 0.00495 0.02858 3.51929 R13 2.07681 -0.00315 0.00211 -0.00952 -0.00741 2.06940 R14 2.07684 -0.00314 0.00213 -0.00952 -0.00739 2.06945 R15 2.07680 -0.00315 0.00213 -0.00953 -0.00740 2.06940 R16 3.49037 0.00301 0.02362 0.00493 0.02856 3.51892 A1 1.88574 0.00320 0.00290 0.01939 0.02204 1.90778 A2 1.88604 0.00319 0.00294 0.01932 0.02200 1.90804 A3 1.93474 -0.00307 -0.00278 -0.01862 -0.02165 1.91309 A4 1.88601 0.00319 0.00293 0.01937 0.02205 1.90806 A5 1.93491 -0.00303 -0.00269 -0.01834 -0.02128 1.91363 A6 1.93454 -0.00303 -0.00275 -0.01838 -0.02138 1.91317 A7 1.88597 0.00318 0.00286 0.01928 0.02189 1.90786 A8 1.88596 0.00318 0.00286 0.01929 0.02190 1.90787 A9 1.93469 -0.00301 -0.00266 -0.01828 -0.02119 1.91350 A10 1.88610 0.00320 0.00291 0.01941 0.02207 1.90817 A11 1.93463 -0.00305 -0.00272 -0.01848 -0.02145 1.91318 A12 1.93464 -0.00305 -0.00272 -0.01848 -0.02145 1.91320 A13 1.88581 0.00320 0.00291 0.01939 0.02205 1.90786 A14 1.88576 0.00321 0.00293 0.01949 0.02217 1.90793 A15 1.93509 -0.00304 -0.00271 -0.01841 -0.02138 1.91371 A16 1.88582 0.00320 0.00291 0.01939 0.02205 1.90786 A17 1.93443 -0.00307 -0.00277 -0.01868 -0.02171 1.91272 A18 1.93507 -0.00304 -0.00272 -0.01841 -0.02138 1.91369 A19 1.88574 0.00320 0.00290 0.01939 0.02204 1.90778 A20 1.88601 0.00319 0.00293 0.01937 0.02205 1.90806 A21 1.93492 -0.00303 -0.00269 -0.01834 -0.02128 1.91364 A22 1.88605 0.00319 0.00294 0.01931 0.02200 1.90805 A23 1.93474 -0.00307 -0.00277 -0.01862 -0.02165 1.91310 A24 1.93453 -0.00303 -0.00275 -0.01838 -0.02138 1.91315 A25 1.91085 0.00002 0.00005 0.00024 0.00029 1.91114 A26 1.91040 -0.00002 -0.00005 -0.00024 -0.00028 1.91011 A27 1.91060 0.00000 -0.00002 -0.00003 -0.00004 1.91055 A28 1.91073 0.00000 0.00001 0.00002 0.00003 1.91076 A29 1.91083 0.00002 0.00005 0.00023 0.00029 1.91112 A30 1.91040 -0.00002 -0.00005 -0.00024 -0.00028 1.91012 D1 3.14151 -0.00001 0.00000 -0.00005 -0.00005 3.14146 D2 1.04701 -0.00001 -0.00001 -0.00008 -0.00009 1.04692 D3 -1.04693 0.00002 0.00008 0.00037 0.00045 -1.04648 D4 -1.04740 -0.00001 -0.00002 -0.00006 -0.00007 -1.04747 D5 3.14129 -0.00001 -0.00003 -0.00009 -0.00012 3.14117 D6 1.04735 0.00002 0.00007 0.00036 0.00043 1.04778 D7 1.04709 0.00000 0.00001 0.00007 0.00008 1.04718 D8 -1.04741 0.00000 0.00000 0.00004 0.00004 -1.04737 D9 -3.14135 0.00003 0.00010 0.00049 0.00059 -3.14076 D10 1.04548 0.00001 0.00004 0.00019 0.00022 1.04571 D11 3.13978 0.00000 0.00001 0.00006 0.00007 3.13985 D12 -1.04912 -0.00001 -0.00001 -0.00007 -0.00008 -1.04920 D13 3.13983 0.00001 0.00003 0.00017 0.00020 3.14003 D14 -1.04906 0.00000 0.00001 0.00005 0.00005 -1.04901 D15 1.04523 -0.00001 -0.00002 -0.00008 -0.00010 1.04513 D16 -1.04887 0.00001 0.00004 0.00019 0.00023 -1.04864 D17 1.04543 0.00000 0.00002 0.00006 0.00008 1.04551 D18 3.13972 -0.00001 0.00000 -0.00007 -0.00007 3.13965 D19 -3.14154 0.00002 0.00006 0.00025 0.00031 -3.14122 D20 1.04708 0.00001 0.00002 0.00009 0.00011 1.04719 D21 -1.04747 -0.00001 -0.00002 -0.00007 -0.00009 -1.04756 D22 -1.04726 0.00001 0.00004 0.00016 0.00020 -1.04706 D23 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D24 1.04680 -0.00001 -0.00004 -0.00016 -0.00019 1.04661 D25 1.04701 0.00001 0.00002 0.00007 0.00009 1.04711 D26 -1.04756 -0.00001 -0.00002 -0.00009 -0.00011 -1.04767 D27 3.14108 -0.00002 -0.00006 -0.00025 -0.00031 3.14077 D28 -1.04773 -0.00002 -0.00007 -0.00036 -0.00043 -1.04817 D29 1.04702 0.00001 0.00002 0.00006 0.00007 1.04710 D30 3.14151 0.00001 0.00003 0.00009 0.00012 -3.14156 D31 1.04655 -0.00002 -0.00009 -0.00037 -0.00045 1.04610 D32 3.14130 0.00001 0.00000 0.00005 0.00005 3.14136 D33 -1.04739 0.00001 0.00001 0.00008 0.00009 -1.04730 D34 3.14097 -0.00003 -0.00010 -0.00049 -0.00059 3.14038 D35 -1.04746 0.00000 -0.00001 -0.00007 -0.00008 -1.04755 D36 1.04703 0.00000 0.00000 -0.00004 -0.00004 1.04699 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.029166 0.001800 NO RMS Displacement 0.009290 0.001200 NO Predicted change in Energy=-1.041684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.538872 -2.712493 1.520397 2 1 0 4.633978 -2.711406 1.522324 3 1 0 3.175762 -1.679371 1.523532 4 1 0 3.175455 -3.227046 2.416144 5 6 0 1.055290 -3.590061 -0.000007 6 1 0 0.687182 -2.558717 0.001804 7 1 0 0.687706 -4.104230 -0.894259 8 1 0 0.687679 -4.107379 0.892418 9 6 0 3.538616 -5.345494 -0.000017 10 1 0 3.175296 -5.864626 -0.893209 11 1 0 4.633664 -5.347500 -0.000254 12 1 0 3.175677 -5.864493 0.893407 13 6 0 3.538857 -2.712453 -1.520370 14 1 0 3.175423 -1.679445 -1.523683 15 1 0 4.633962 -2.711023 -1.522117 16 1 0 3.175743 -3.227222 -2.416115 17 15 0 2.917395 -3.589829 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095108 0.000000 3 H 1.095080 1.786475 0.000000 4 H 1.095079 1.786642 1.786632 0.000000 5 C 3.041371 3.987046 3.235476 3.234914 0.000000 6 H 3.234488 4.232316 3.046627 3.530893 1.095069 7 H 3.987060 4.832484 4.232739 4.232862 1.095068 8 H 3.235639 4.233060 3.533281 3.047254 1.095069 9 C 3.040452 3.233537 3.986643 3.233812 3.041127 10 H 3.986680 4.231471 4.832907 4.231861 3.235102 11 H 3.233297 3.044213 4.231143 3.530110 3.986647 12 H 3.234212 3.530459 4.232293 3.045465 3.235317 13 C 3.040767 3.233771 3.234878 3.986603 3.041349 14 H 3.235075 3.531357 3.047215 4.232884 3.235276 15 H 3.233592 3.044441 3.530812 4.231244 3.987032 16 H 3.986595 4.231290 4.232808 4.832259 3.235051 17 P 1.862134 2.456775 2.457181 2.456814 1.862105 6 7 8 9 10 6 H 0.000000 7 H 1.786488 0.000000 8 H 1.786490 1.786680 0.000000 9 C 3.987079 3.235443 3.233761 0.000000 10 H 4.233296 3.047475 3.530527 1.095122 0.000000 11 H 4.832394 4.232677 4.231496 1.095050 1.786512 12 H 4.232696 3.533310 3.045913 1.095122 1.786616 13 C 3.236154 3.233901 3.987050 3.040457 3.234455 14 H 3.048208 3.530509 4.233352 3.986651 4.232403 15 H 4.233510 4.231805 4.832487 3.233730 3.531068 16 H 3.533577 3.045574 4.232201 3.233617 3.045511 17 P 2.457039 2.456792 2.456804 1.862330 2.457447 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 3.233084 3.986675 0.000000 14 H 4.231068 4.832903 1.095080 0.000000 15 H 3.044188 4.231516 1.095108 1.786475 0.000000 16 H 3.529518 4.231800 1.095079 1.786631 1.786644 17 P 2.456621 2.457432 1.862134 2.457188 2.456779 16 17 16 H 0.000000 17 P 2.456800 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): 3.1664884 3.1656240 3.1652329 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.6612463117 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717607. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.205434497 A.U. after 10 cycles Convg = 0.6754D-08 -V/T = 2.0058 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 0.001002396 0.001394581 0.002421268 2 1 -0.001141755 -0.000291272 -0.000526308 3 1 0.000087232 -0.001176159 -0.000509845 4 1 0.000109706 0.000131290 -0.001277367 5 6 -0.002931205 -0.000019273 0.000000687 6 1 0.000914028 -0.000880729 -0.000004676 7 1 0.000949986 0.000421647 0.000752800 8 1 0.000950496 0.000428613 -0.000749052 9 6 0.001004984 -0.002826811 -0.000001910 10 1 0.000111148 0.001039129 0.000752718 11 1 -0.001129645 0.000611079 0.000000574 12 1 0.000110608 0.001038878 -0.000752919 13 6 0.001002408 0.001397724 -0.002419375 14 1 0.000087645 -0.001176115 0.000509962 15 1 -0.001141667 -0.000291868 0.000526056 16 1 0.000109752 0.000131516 0.001277248 17 15 -0.000096119 0.000067769 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931205 RMS 0.001039026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001144376 RMS 0.000548968 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= -1.34D-03 DEPred=-1.04D-03 R= 1.29D+00 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4270D+00 3.7053D-01 Trust test= 1.29D+00 RLast= 1.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08305 Eigenvalues --- 0.08311 0.08317 0.08544 0.08546 0.08546 Eigenvalues --- 0.08547 0.08548 0.08548 0.08548 0.08549 Eigenvalues --- 0.11467 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 0.27215 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 0.37492 0.64821 0.64821 0.64821 RFO step: Lambda=-1.81534306D-05 EMin= 4.60343363D-02 Quartic linear search produced a step of 0.24087. Iteration 1 RMS(Cart)= 0.00259941 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00003799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06945 -0.00114 -0.00178 -0.00167 -0.00345 2.06600 R2 2.06940 -0.00114 -0.00178 -0.00169 -0.00347 2.06593 R3 2.06940 -0.00114 -0.00178 -0.00169 -0.00347 2.06593 R4 3.51892 0.00013 0.00688 -0.00221 0.00467 3.52359 R5 2.06938 -0.00113 -0.00177 -0.00165 -0.00342 2.06596 R6 2.06938 -0.00114 -0.00178 -0.00167 -0.00345 2.06593 R7 2.06938 -0.00114 -0.00178 -0.00167 -0.00345 2.06593 R8 3.51887 0.00012 0.00688 -0.00225 0.00463 3.52350 R9 2.06948 -0.00114 -0.00178 -0.00167 -0.00346 2.06602 R10 2.06934 -0.00114 -0.00178 -0.00167 -0.00346 2.06589 R11 2.06948 -0.00114 -0.00178 -0.00167 -0.00345 2.06602 R12 3.51929 0.00016 0.00688 -0.00216 0.00472 3.52402 R13 2.06940 -0.00114 -0.00179 -0.00169 -0.00347 2.06593 R14 2.06945 -0.00114 -0.00178 -0.00167 -0.00345 2.06600 R15 2.06940 -0.00114 -0.00178 -0.00169 -0.00347 2.06593 R16 3.51892 0.00013 0.00688 -0.00221 0.00467 3.52359 A1 1.90778 0.00062 0.00531 -0.00024 0.00500 1.91278 A2 1.90804 0.00062 0.00530 -0.00027 0.00496 1.91300 A3 1.91309 -0.00063 -0.00521 0.00015 -0.00513 1.90796 A4 1.90806 0.00062 0.00531 -0.00022 0.00502 1.91309 A5 1.91363 -0.00060 -0.00513 0.00035 -0.00485 1.90879 A6 1.91317 -0.00061 -0.00515 0.00023 -0.00499 1.90818 A7 1.90786 0.00061 0.00527 -0.00028 0.00493 1.91279 A8 1.90787 0.00061 0.00528 -0.00027 0.00493 1.91280 A9 1.91350 -0.00058 -0.00510 0.00049 -0.00469 1.90881 A10 1.90817 0.00062 0.00532 -0.00022 0.00502 1.91319 A11 1.91318 -0.00063 -0.00517 0.00014 -0.00509 1.90809 A12 1.91320 -0.00063 -0.00517 0.00014 -0.00510 1.90810 A13 1.90786 0.00062 0.00531 -0.00025 0.00499 1.91285 A14 1.90793 0.00062 0.00534 -0.00022 0.00505 1.91298 A15 1.91371 -0.00061 -0.00515 0.00025 -0.00497 1.90874 A16 1.90786 0.00062 0.00531 -0.00025 0.00499 1.91285 A17 1.91272 -0.00062 -0.00523 0.00022 -0.00508 1.90764 A18 1.91369 -0.00061 -0.00515 0.00025 -0.00497 1.90872 A19 1.90778 0.00062 0.00531 -0.00024 0.00500 1.91278 A20 1.90806 0.00062 0.00531 -0.00022 0.00502 1.91308 A21 1.91364 -0.00060 -0.00513 0.00035 -0.00485 1.90880 A22 1.90805 0.00062 0.00530 -0.00027 0.00495 1.91300 A23 1.91310 -0.00063 -0.00521 0.00015 -0.00513 1.90796 A24 1.91315 -0.00061 -0.00515 0.00023 -0.00499 1.90816 A25 1.91114 0.00002 0.00007 0.00020 0.00027 1.91141 A26 1.91011 -0.00001 -0.00007 -0.00014 -0.00021 1.90991 A27 1.91055 -0.00001 -0.00001 -0.00005 -0.00006 1.91049 A28 1.91076 -0.00001 0.00001 -0.00008 -0.00008 1.91069 A29 1.91112 0.00002 0.00007 0.00021 0.00027 1.91139 A30 1.91012 -0.00001 -0.00007 -0.00014 -0.00021 1.90991 D1 3.14146 -0.00001 -0.00001 -0.00005 -0.00006 3.14140 D2 1.04692 0.00000 -0.00002 0.00001 -0.00001 1.04691 D3 -1.04648 0.00002 0.00011 0.00030 0.00041 -1.04607 D4 -1.04747 -0.00001 -0.00002 -0.00004 -0.00006 -1.04753 D5 3.14117 0.00000 -0.00003 0.00003 0.00000 3.14117 D6 1.04778 0.00002 0.00010 0.00031 0.00041 1.04819 D7 1.04718 0.00000 0.00002 0.00005 0.00007 1.04724 D8 -1.04737 0.00000 0.00001 0.00011 0.00012 -1.04725 D9 -3.14076 0.00003 0.00014 0.00039 0.00053 -3.14023 D10 1.04571 0.00001 0.00005 0.00013 0.00018 1.04589 D11 3.13985 0.00000 0.00002 0.00004 0.00005 3.13990 D12 -1.04920 -0.00001 -0.00002 -0.00006 -0.00008 -1.04928 D13 3.14003 0.00001 0.00005 0.00018 0.00023 3.14026 D14 -1.04901 0.00000 0.00001 0.00008 0.00009 -1.04891 D15 1.04513 0.00000 -0.00002 -0.00001 -0.00004 1.04509 D16 -1.04864 0.00001 0.00006 0.00008 0.00014 -1.04850 D17 1.04551 0.00000 0.00002 -0.00001 0.00001 1.04552 D18 3.13965 -0.00001 -0.00002 -0.00011 -0.00013 3.13952 D19 -3.14122 0.00001 0.00008 0.00013 0.00021 -3.14102 D20 1.04719 0.00000 0.00003 0.00002 0.00005 1.04724 D21 -1.04756 -0.00001 -0.00002 -0.00010 -0.00012 -1.04768 D22 -1.04706 0.00001 0.00005 0.00012 0.00017 -1.04689 D23 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D24 1.04661 -0.00001 -0.00005 -0.00011 -0.00016 1.04645 D25 1.04711 0.00001 0.00002 0.00010 0.00012 1.04723 D26 -1.04767 0.00000 -0.00003 -0.00001 -0.00004 -1.04771 D27 3.14077 -0.00001 -0.00007 -0.00013 -0.00020 3.14056 D28 -1.04817 -0.00002 -0.00010 -0.00031 -0.00041 -1.04858 D29 1.04710 0.00001 0.00002 0.00004 0.00006 1.04715 D30 -3.14156 0.00000 0.00003 -0.00002 0.00000 -3.14155 D31 1.04610 -0.00002 -0.00011 -0.00029 -0.00040 1.04569 D32 3.14136 0.00001 0.00001 0.00005 0.00007 3.14142 D33 -1.04730 0.00000 0.00002 -0.00001 0.00001 -1.04728 D34 3.14038 -0.00003 -0.00014 -0.00039 -0.00053 3.13985 D35 -1.04755 0.00000 -0.00002 -0.00005 -0.00007 -1.04761 D36 1.04699 0.00000 -0.00001 -0.00011 -0.00012 1.04687 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.006614 0.001800 NO RMS Displacement 0.002605 0.001200 NO Predicted change in Energy=-6.178876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.539808 -2.711339 1.522385 2 1 0 4.633082 -2.713112 1.519219 3 1 0 3.174851 -1.680813 1.521122 4 1 0 3.174694 -3.228825 2.413498 5 6 0 1.052589 -3.590122 -0.000006 6 1 0 0.689777 -2.558821 0.001753 7 1 0 0.690935 -4.104490 -0.894330 8 1 0 0.690915 -4.107555 0.892541 9 6 0 3.539308 -5.347615 -0.000022 10 1 0 3.174099 -5.861357 -0.893321 11 1 0 4.632522 -5.344000 -0.000256 12 1 0 3.174476 -5.861231 0.893502 13 6 0 3.539792 -2.711289 -1.522352 14 1 0 3.174514 -1.680878 -1.521263 15 1 0 4.633067 -2.712723 -1.519009 16 1 0 3.174983 -3.228986 -2.413467 17 15 0 2.917146 -3.589633 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093281 0.000000 3 H 1.093242 1.786641 0.000000 4 H 1.093244 1.786782 1.786806 0.000000 5 C 3.045684 3.987120 3.234700 3.234017 0.000000 6 H 3.233922 4.228021 3.042198 3.527071 1.093260 7 H 3.987161 4.827181 4.228292 4.228188 1.093245 8 H 3.234550 4.228224 3.529040 3.042143 1.093245 9 C 3.044286 3.231879 3.986495 3.232228 3.045087 10 H 3.986476 4.226160 4.827679 4.226733 3.233780 11 H 3.231620 3.038153 4.225912 3.524973 3.986479 12 H 3.232767 3.525579 4.227269 3.039729 3.233992 13 C 3.044736 3.232095 3.233851 3.986483 3.045663 14 H 3.234050 3.526678 3.042385 4.228295 3.234502 15 H 3.231917 3.038227 3.526135 4.225851 3.987107 16 H 3.986475 4.225896 4.228218 4.826964 3.234157 17 P 1.864604 2.453719 2.454343 2.453866 1.864557 6 7 8 9 10 6 H 0.000000 7 H 1.786634 0.000000 8 H 1.786639 1.786874 0.000000 9 C 3.987129 3.233940 3.232300 0.000000 10 H 4.228447 3.041823 3.525809 1.093293 0.000000 11 H 4.827263 4.227512 4.226364 1.093221 1.786679 12 H 4.227867 3.528521 3.040306 1.093293 1.786823 13 C 3.235541 3.232864 3.987150 3.044290 3.233008 14 H 3.043728 3.526345 4.228886 3.986504 4.227378 15 H 4.229177 4.227013 4.827182 3.232071 3.526183 16 H 3.529682 3.040522 4.227548 3.232033 3.039773 17 P 2.454332 2.453758 2.453766 1.864829 2.454544 11 12 13 14 15 11 H 0.000000 12 H 1.786681 0.000000 13 C 3.231408 3.986470 0.000000 14 H 4.225839 4.827675 1.093242 0.000000 15 H 3.038129 4.226204 1.093281 1.786641 0.000000 16 H 3.524385 4.226672 1.093244 1.786804 1.786783 17 P 2.453634 2.454529 1.864604 2.454352 2.453724 16 17 16 H 0.000000 17 P 2.453853 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): 3.1633066 3.1620240 3.1614061 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.5996656396 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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=4717607. SCF Done: E(RB3LYP) = -498.205496683 A.U. after 7 cycles Convg = 0.7475D-08 -V/T = 2.0058 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 -0.000002169 -0.000022031 -0.000029937 2 1 -0.000047423 0.000009582 -0.000009565 3 1 -0.000000463 -0.000044484 0.000002396 4 1 0.000022900 0.000012295 -0.000037618 5 6 0.000060309 -0.000009555 0.000000346 6 1 0.000007676 -0.000055388 -0.000002808 7 1 0.000022855 0.000001973 0.000035682 8 1 0.000022923 0.000006437 -0.000033295 9 6 -0.000000274 0.000009838 -0.000001575 10 1 0.000026703 0.000025932 0.000034969 11 1 -0.000034523 0.000014156 0.000000293 12 1 0.000026431 0.000025774 -0.000035107 13 6 -0.000002117 -0.000019314 0.000031479 14 1 -0.000000264 -0.000044453 -0.000002301 15 1 -0.000047287 0.000009397 0.000009609 16 1 0.000023064 0.000012357 0.000037601 17 15 -0.000078339 0.000067484 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078339 RMS 0.000029200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000113757 RMS 0.000027466 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= -6.22D-05 DEPred=-6.18D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.4270D+00 8.6415D-02 Trust test= 1.01D+00 RLast= 2.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04602 0.04604 0.04604 0.04604 0.08291 Eigenvalues --- 0.08311 0.08317 0.08582 0.08583 0.08584 Eigenvalues --- 0.08584 0.08586 0.08587 0.08587 0.08588 Eigenvalues --- 0.11701 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 0.16260 0.26512 Eigenvalues --- 0.35981 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.21493846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00593 -0.00593 Iteration 1 RMS(Cart)= 0.00023641 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06600 -0.00004 -0.00002 -0.00009 -0.00011 2.06589 R2 2.06593 -0.00005 -0.00002 -0.00010 -0.00012 2.06581 R3 2.06593 -0.00004 -0.00002 -0.00009 -0.00011 2.06582 R4 3.52359 -0.00009 0.00003 -0.00043 -0.00040 3.52319 R5 2.06596 -0.00005 -0.00002 -0.00010 -0.00012 2.06584 R6 2.06593 -0.00004 -0.00002 -0.00009 -0.00011 2.06582 R7 2.06593 -0.00004 -0.00002 -0.00009 -0.00011 2.06582 R8 3.52350 -0.00011 0.00003 -0.00046 -0.00044 3.52307 R9 2.06602 -0.00005 -0.00002 -0.00010 -0.00012 2.06591 R10 2.06589 -0.00004 -0.00002 -0.00009 -0.00011 2.06577 R11 2.06602 -0.00004 -0.00002 -0.00010 -0.00012 2.06591 R12 3.52402 -0.00007 0.00003 -0.00039 -0.00036 3.52366 R13 2.06593 -0.00005 -0.00002 -0.00010 -0.00012 2.06581 R14 2.06600 -0.00004 -0.00002 -0.00009 -0.00011 2.06589 R15 2.06593 -0.00004 -0.00002 -0.00009 -0.00011 2.06582 R16 3.52359 -0.00009 0.00003 -0.00043 -0.00040 3.52319 A1 1.91278 0.00001 0.00003 -0.00005 -0.00002 1.91275 A2 1.91300 0.00000 0.00003 -0.00008 -0.00005 1.91295 A3 1.90796 -0.00001 -0.00003 0.00000 -0.00003 1.90792 A4 1.91309 0.00000 0.00003 -0.00004 -0.00001 1.91307 A5 1.90879 0.00000 -0.00003 0.00011 0.00008 1.90887 A6 1.90818 0.00000 -0.00003 0.00007 0.00004 1.90822 A7 1.91279 0.00000 0.00003 -0.00006 -0.00003 1.91276 A8 1.91280 0.00000 0.00003 -0.00005 -0.00002 1.91277 A9 1.90881 0.00001 -0.00003 0.00014 0.00011 1.90892 A10 1.91319 0.00000 0.00003 -0.00007 -0.00004 1.91315 A11 1.90809 -0.00001 -0.00003 0.00002 -0.00001 1.90808 A12 1.90810 -0.00001 -0.00003 0.00002 -0.00001 1.90809 A13 1.91285 0.00000 0.00003 -0.00006 -0.00003 1.91282 A14 1.91298 0.00000 0.00003 -0.00005 -0.00002 1.91296 A15 1.90874 0.00000 -0.00003 0.00007 0.00004 1.90877 A16 1.91285 0.00000 0.00003 -0.00006 -0.00003 1.91282 A17 1.90764 -0.00001 -0.00003 0.00004 0.00001 1.90765 A18 1.90872 0.00000 -0.00003 0.00007 0.00004 1.90876 A19 1.91278 0.00001 0.00003 -0.00005 -0.00002 1.91276 A20 1.91308 0.00000 0.00003 -0.00004 -0.00001 1.91307 A21 1.90880 0.00000 -0.00003 0.00011 0.00008 1.90888 A22 1.91300 0.00000 0.00003 -0.00008 -0.00005 1.91295 A23 1.90796 -0.00001 -0.00003 0.00000 -0.00003 1.90793 A24 1.90816 0.00000 -0.00003 0.00007 0.00004 1.90820 A25 1.91141 0.00001 0.00000 0.00015 0.00015 1.91157 A26 1.90991 -0.00001 0.00000 -0.00010 -0.00010 1.90980 A27 1.91049 -0.00001 0.00000 -0.00003 -0.00003 1.91047 A28 1.91069 -0.00001 0.00000 -0.00008 -0.00008 1.91061 A29 1.91139 0.00002 0.00000 0.00016 0.00016 1.91155 A30 1.90991 -0.00001 0.00000 -0.00010 -0.00011 1.90980 D1 3.14140 -0.00001 0.00000 -0.00001 -0.00001 3.14139 D2 1.04691 0.00000 0.00000 0.00005 0.00005 1.04696 D3 -1.04607 0.00002 0.00000 0.00026 0.00026 -1.04581 D4 -1.04753 -0.00001 0.00000 -0.00001 -0.00001 -1.04754 D5 3.14117 0.00000 0.00000 0.00005 0.00005 3.14122 D6 1.04819 0.00002 0.00000 0.00026 0.00026 1.04845 D7 1.04724 0.00000 0.00000 0.00005 0.00005 1.04729 D8 -1.04725 0.00001 0.00000 0.00011 0.00011 -1.04714 D9 -3.14023 0.00002 0.00000 0.00032 0.00032 -3.13991 D10 1.04589 0.00001 0.00000 0.00011 0.00012 1.04601 D11 3.13990 0.00000 0.00000 0.00004 0.00004 3.13994 D12 -1.04928 0.00000 0.00000 -0.00004 -0.00004 -1.04932 D13 3.14026 0.00001 0.00000 0.00015 0.00015 3.14041 D14 -1.04891 0.00000 0.00000 0.00007 0.00007 -1.04884 D15 1.04509 0.00000 0.00000 -0.00001 -0.00001 1.04508 D16 -1.04850 0.00000 0.00000 0.00008 0.00008 -1.04841 D17 1.04552 0.00000 0.00000 0.00000 0.00000 1.04552 D18 3.13952 -0.00001 0.00000 -0.00007 -0.00008 3.13945 D19 -3.14102 0.00001 0.00000 0.00009 0.00009 -3.14092 D20 1.04724 0.00000 0.00000 0.00001 0.00001 1.04725 D21 -1.04768 -0.00001 0.00000 -0.00007 -0.00007 -1.04775 D22 -1.04689 0.00001 0.00000 0.00008 0.00008 -1.04681 D23 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D24 1.04645 -0.00001 0.00000 -0.00008 -0.00008 1.04637 D25 1.04723 0.00001 0.00000 0.00007 0.00007 1.04730 D26 -1.04771 0.00000 0.00000 -0.00001 -0.00001 -1.04771 D27 3.14056 -0.00001 0.00000 -0.00009 -0.00009 3.14048 D28 -1.04858 -0.00002 0.00000 -0.00026 -0.00026 -1.04884 D29 1.04715 0.00001 0.00000 0.00001 0.00001 1.04716 D30 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D31 1.04569 -0.00002 0.00000 -0.00026 -0.00026 1.04543 D32 3.14142 0.00001 0.00000 0.00001 0.00001 3.14143 D33 -1.04728 0.00000 0.00000 -0.00005 -0.00005 -1.04734 D34 3.13985 -0.00002 0.00000 -0.00032 -0.00032 3.13953 D35 -1.04761 0.00000 0.00000 -0.00005 -0.00005 -1.04766 D36 1.04687 -0.00001 0.00000 -0.00011 -0.00011 1.04676 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.277134D-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) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8646 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0932 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8646 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8648 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8646 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.5941 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6068 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.3178 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6118 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.3654 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.3304 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.5948 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.5953 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.3668 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.6177 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.3256 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.3262 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.5982 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.6059 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.3626 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.5984 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.2998 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.3615 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.5942 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.6117 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.3661 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.6068 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.3181 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.3294 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.5158 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4296 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4633 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4742 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.5147 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4298 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9889 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9835 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9354 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.019 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9756 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0567 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0025 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0029 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9218 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9251 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9032 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.1191 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9237 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0982 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.8795 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0745 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9036 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.8813 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9669 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0022 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0275 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9825 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9867 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.957 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0016 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0292 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9411 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.079 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9974 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0022 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9138 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9902 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0049 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.8999 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0237 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.539808 -2.711339 1.522385 2 1 0 4.633082 -2.713112 1.519219 3 1 0 3.174851 -1.680813 1.521122 4 1 0 3.174694 -3.228825 2.413498 5 6 0 1.052589 -3.590122 -0.000006 6 1 0 0.689777 -2.558821 0.001753 7 1 0 0.690935 -4.104490 -0.894330 8 1 0 0.690915 -4.107555 0.892541 9 6 0 3.539308 -5.347615 -0.000022 10 1 0 3.174099 -5.861357 -0.893321 11 1 0 4.632522 -5.344000 -0.000256 12 1 0 3.174476 -5.861231 0.893502 13 6 0 3.539792 -2.711289 -1.522352 14 1 0 3.174514 -1.680878 -1.521263 15 1 0 4.633067 -2.712723 -1.519009 16 1 0 3.174983 -3.228986 -2.413467 17 15 0 2.917146 -3.589633 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093281 0.000000 3 H 1.093242 1.786641 0.000000 4 H 1.093244 1.786782 1.786806 0.000000 5 C 3.045684 3.987120 3.234700 3.234017 0.000000 6 H 3.233922 4.228021 3.042198 3.527071 1.093260 7 H 3.987161 4.827181 4.228292 4.228188 1.093245 8 H 3.234550 4.228224 3.529040 3.042143 1.093245 9 C 3.044286 3.231879 3.986495 3.232228 3.045087 10 H 3.986476 4.226160 4.827679 4.226733 3.233780 11 H 3.231620 3.038153 4.225912 3.524973 3.986479 12 H 3.232767 3.525579 4.227269 3.039729 3.233992 13 C 3.044736 3.232095 3.233851 3.986483 3.045663 14 H 3.234050 3.526678 3.042385 4.228295 3.234502 15 H 3.231917 3.038227 3.526135 4.225851 3.987107 16 H 3.986475 4.225896 4.228218 4.826964 3.234157 17 P 1.864604 2.453719 2.454343 2.453866 1.864557 6 7 8 9 10 6 H 0.000000 7 H 1.786634 0.000000 8 H 1.786639 1.786874 0.000000 9 C 3.987129 3.233940 3.232300 0.000000 10 H 4.228447 3.041823 3.525809 1.093293 0.000000 11 H 4.827263 4.227512 4.226364 1.093221 1.786679 12 H 4.227867 3.528521 3.040306 1.093293 1.786823 13 C 3.235541 3.232864 3.987150 3.044290 3.233008 14 H 3.043728 3.526345 4.228886 3.986504 4.227378 15 H 4.229177 4.227013 4.827182 3.232071 3.526183 16 H 3.529682 3.040522 4.227548 3.232033 3.039773 17 P 2.454332 2.453758 2.453766 1.864829 2.454544 11 12 13 14 15 11 H 0.000000 12 H 1.786681 0.000000 13 C 3.231408 3.986470 0.000000 14 H 4.225839 4.827675 1.093242 0.000000 15 H 3.038129 4.226204 1.093281 1.786641 0.000000 16 H 3.524385 4.226672 1.093244 1.786804 1.786783 17 P 2.453634 2.454529 1.864604 2.454352 2.453724 16 17 16 H 0.000000 17 P 2.453853 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): 3.1633066 3.1620240 3.1614061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -76.79128 -10.32024 -10.31996 -10.31995 -10.31994 Alpha occ. eigenvalues -- -6.77251 -4.93496 -4.93496 -4.93496 -0.99339 Alpha occ. eigenvalues -- -0.89334 -0.89330 -0.89324 -0.73974 -0.63608 Alpha occ. eigenvalues -- -0.63606 -0.63602 -0.60448 -0.60448 -0.58514 Alpha occ. eigenvalues -- -0.58510 -0.58510 -0.53957 -0.53951 -0.53948 Alpha virt. eigenvalues -- -0.10795 -0.10785 -0.10771 -0.09222 -0.07229 Alpha virt. eigenvalues -- -0.01491 -0.01482 -0.01476 -0.01060 -0.01057 Alpha virt. eigenvalues -- 0.01764 0.01765 0.01767 0.03432 0.03433 Alpha virt. eigenvalues -- 0.03437 0.31545 0.31560 0.31569 0.41577 Alpha virt. eigenvalues -- 0.41578 0.43654 0.58220 0.61577 0.61585 Alpha virt. eigenvalues -- 0.61587 0.71154 0.71164 0.71171 0.73185 Alpha virt. eigenvalues -- 0.73196 0.73229 0.86466 0.86499 0.86512 Alpha virt. eigenvalues -- 0.88545 0.88546 0.88547 0.89923 0.89926 Alpha virt. eigenvalues -- 0.90958 0.90970 0.90979 0.92681 1.54767 Alpha virt. eigenvalues -- 1.54773 1.54782 1.89696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.695649 0.348588 0.348651 0.348623 -0.031490 -0.000677 2 H 0.348588 0.431047 -0.014464 -0.014453 0.001050 -0.000002 3 H 0.348651 -0.014464 0.430910 -0.014443 -0.000673 0.000706 4 H 0.348623 -0.014453 -0.014443 0.430997 -0.000671 -0.000046 5 C -0.031490 0.001050 -0.000673 -0.000671 5.695679 0.348616 6 H -0.000677 -0.000002 0.000706 -0.000046 0.348616 0.430919 7 H 0.001049 -0.000011 -0.000003 -0.000003 0.348612 -0.014464 8 H -0.000670 -0.000003 -0.000046 0.000706 0.348613 -0.014464 9 C -0.031564 -0.000676 0.001051 -0.000674 -0.031530 0.001049 10 H 0.001051 -0.000002 -0.000011 -0.000002 -0.000671 -0.000003 11 H -0.000674 0.000713 -0.000003 -0.000046 0.001051 -0.000011 12 H -0.000673 -0.000046 -0.000002 0.000711 -0.000671 -0.000003 13 C -0.031551 -0.000677 -0.000670 0.001051 -0.031492 -0.000668 14 H -0.000669 -0.000046 0.000706 -0.000003 -0.000673 0.000703 15 H -0.000677 0.000713 -0.000046 -0.000002 0.001050 -0.000003 16 H 0.001051 -0.000002 -0.000002 -0.000011 -0.000671 -0.000046 17 P 0.258280 -0.027130 -0.027116 -0.027152 0.258253 -0.027085 7 8 9 10 11 12 1 C 0.001049 -0.000670 -0.031564 0.001051 -0.000674 -0.000673 2 H -0.000011 -0.000003 -0.000676 -0.000002 0.000713 -0.000046 3 H -0.000003 -0.000046 0.001051 -0.000011 -0.000003 -0.000002 4 H -0.000003 0.000706 -0.000674 -0.000002 -0.000046 0.000711 5 C 0.348612 0.348613 -0.031530 -0.000671 0.001051 -0.000671 6 H -0.014464 -0.014464 0.001049 -0.000003 -0.000011 -0.000003 7 H 0.430973 -0.014442 -0.000671 0.000706 -0.000003 -0.000046 8 H -0.014442 0.430970 -0.000679 -0.000046 -0.000002 0.000710 9 C -0.000671 -0.000679 5.695437 0.348645 0.348586 0.348641 10 H 0.000706 -0.000046 0.348645 0.430968 -0.014464 -0.014451 11 H -0.000003 -0.000002 0.348586 -0.014464 0.431125 -0.014464 12 H -0.000046 0.000710 0.348641 -0.014451 -0.014464 0.430975 13 C -0.000678 0.001049 -0.031564 -0.000671 -0.000675 0.001051 14 H -0.000046 -0.000002 0.001051 -0.000002 -0.000003 -0.000011 15 H -0.000002 -0.000011 -0.000675 -0.000046 0.000714 -0.000002 16 H 0.000709 -0.000003 -0.000675 0.000711 -0.000046 -0.000002 17 P -0.027132 -0.027132 0.258385 -0.027120 -0.027170 -0.027119 13 14 15 16 17 1 C -0.031551 -0.000669 -0.000677 0.001051 0.258280 2 H -0.000677 -0.000046 0.000713 -0.000002 -0.027130 3 H -0.000670 0.000706 -0.000046 -0.000002 -0.027116 4 H 0.001051 -0.000003 -0.000002 -0.000011 -0.027152 5 C -0.031492 -0.000673 0.001050 -0.000671 0.258253 6 H -0.000668 0.000703 -0.000003 -0.000046 -0.027085 7 H -0.000678 -0.000046 -0.000002 0.000709 -0.027132 8 H 0.001049 -0.000002 -0.000011 -0.000003 -0.027132 9 C -0.031564 0.001051 -0.000675 -0.000675 0.258385 10 H -0.000671 -0.000002 -0.000046 0.000711 -0.027120 11 H -0.000675 -0.000003 0.000714 -0.000046 -0.027170 12 H 0.001051 -0.000011 -0.000002 -0.000002 -0.027119 13 C 5.695649 0.348655 0.348588 0.348619 0.258280 14 H 0.348655 0.430904 -0.014464 -0.014444 -0.027118 15 H 0.348588 -0.014464 0.431046 -0.014453 -0.027130 16 H 0.348619 -0.014444 -0.014453 0.431005 -0.027150 17 P 0.258280 -0.027118 -0.027130 -0.027150 12.980353 Mulliken atomic charges: 1 1 C -0.904297 2 H 0.275402 3 H 0.275455 4 H 0.275419 5 C -0.904382 6 H 0.275477 7 H 0.275451 8 H 0.275452 9 C -0.904139 10 H 0.275409 11 H 0.275370 12 H 0.275401 13 C -0.904297 14 H 0.275462 15 H 0.275402 16 H 0.275411 17 P 1.312004 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078021 5 C -0.078003 9 C -0.077958 13 C -0.078022 17 P 1.312004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4449.3086 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0133 Y= -17.2425 Z= 0.0000 Tot= 22.2188 Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6113 YY= 29.6179 ZZ= -32.2778 XY= -50.3031 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6275 YY= 27.6341 ZZ= -34.2616 XY= -50.3031 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -164.1407 YYY= 124.8046 ZZZ= -0.0041 XYY= 86.8485 XXY= -30.8884 XXZ= 0.0003 XZZ= -93.7196 YZZ= 116.5218 YYZ= 0.0043 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1556.2458 YYYY= -1937.6840 ZZZZ= -248.5824 XXXY= 589.3793 XXXZ= -0.0011 YYYX= 353.9583 YYYZ= -0.0443 ZZZX= -0.0022 ZZZY= 0.0148 XXYY= -248.0107 XXZZ= -358.8056 YYZZ= -503.4497 XXYZ= -0.0007 YYXZ= 0.0023 ZZXY= 343.6914 N-N= 2.575996656396D+02 E-N=-1.677517907803D+03 KE= 4.953443348169D+02 1\1\GINC-CX1-27-2-1\FOpt\RB3LYP\3-21G\C4H12P1(1+)\SCAN-USER-1\21-Jan-2 013\0\\# opt b3lyp/3-21g geom=connectivity nosymm\\P1stopt\\1,1\C,3.53 98075058,-2.7113386042,1.522384508\H,4.633082424,-2.7131123111,1.51921 8784\H,3.174850561,-1.6808130955,1.5211218712\H,3.1746942007,-3.228824 5495,2.4134976527\C,1.0525888235,-3.590121559,-0.000005652\H,0.6897771 974,-2.5588208245,0.0017532018\H,0.6909353531,-4.1044903584,-0.8943302 95\H,0.690914742,-4.1075547155,0.8925408419\C,3.5393077565,-5.34761497 75,-0.0000223434\H,3.1740994125,-5.8613573493,-0.893320527\H,4.6325223 926,-5.3439999023,-0.0002557864\H,3.1744762118,-5.8612312264,0.8935023 485\C,3.5397923492,-2.7112891565,-1.5223516724\H,3.1745139666,-1.68087 75315,-1.5212627819\H,4.6330668012,-2.7127234106,-1.519008564\H,3.1749 826484,-3.2289862966,-2.4134667525\P,2.9171455938,-3.5896331617,0.0000 052363\\Version=EM64L-G09RevC.01\HF=-498.2054967\RMSD=7.475e-09\RMSF=2 .920e-05\Dipole=-0.0004629,0.0003835,0.0000018\Quadrupole=4.9273968,20 .5452825,-25.4726793,-37.3991407,0.0000684,-0.000044\PG=C01 [X(C4H12P1 )]\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 1 minutes 51.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 11:20:34 2013.