Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- optimisation [PMe4]+ -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.49367 0.00516 -0.21873 H 1.69778 0.27194 -1.25585 H 1.94605 0.73657 0.45123 H 1.88531 -0.98951 -0.00489 C -0.29741 -0.36857 1.43319 H 0.16795 0.36617 2.09044 H -1.37759 -0.37034 1.57999 H 0.10876 -1.36004 1.6341 C -0.55613 1.37252 -0.29229 H -0.33706 1.62895 -1.32894 H -1.63412 1.35772 -0.1308 H -0.08763 2.09334 0.37802 C -0.64021 -1.00904 -0.92218 H -0.23183 -1.9958 -0.70342 H -1.71754 -1.00514 -0.75563 H -0.42049 -0.73399 -1.95394 P 0.00012 -0.00004 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5095 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0901 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,17) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0901 estimate D2E/DX2 ! ! R10 R(9,11) 1.0901 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! R12 R(9,17) 1.5096 estimate D2E/DX2 ! ! R13 R(13,14) 1.0901 estimate D2E/DX2 ! ! R14 R(13,15) 1.0901 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5095 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0462 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0373 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.9001 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0309 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8963 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8982 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0536 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0497 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8911 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0536 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8789 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8812 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0474 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.049 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.9011 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0514 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.866 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8933 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0479 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0484 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8784 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.052 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8747 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.9069 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4769 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.476 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4831 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4622 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4659 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4632 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9843 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0203 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9801 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0058 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.9895 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.9899 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9842 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.9796 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.02 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0514 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.9524 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -179.9338 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9455 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0507 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -59.9307 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9483 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -179.9521 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0665 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0408 estimate D2E/DX2 ! ! D20 D(10,9,17,5) -179.9549 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.9718 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -179.9654 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -59.961 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0221 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -59.9712 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0331 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.9838 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9719 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0391 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9801 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9581 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9471 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0337 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0339 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9551 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9743 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 1.493672 0.005159 -0.218729 2 1 0 1.697775 0.271937 -1.255851 3 1 0 1.946047 0.736574 0.451234 4 1 0 1.885307 -0.989507 -0.004885 5 6 0 -0.297406 -0.368569 1.433193 6 1 0 0.167951 0.366172 2.090445 7 1 0 -1.377588 -0.370341 1.579991 8 1 0 0.108759 -1.360039 1.634103 9 6 0 -0.556127 1.372520 -0.292294 10 1 0 -0.337055 1.628947 -1.328936 11 1 0 -1.634118 1.357719 -0.130795 12 1 0 -0.087627 2.093337 0.378023 13 6 0 -0.640209 -1.009041 -0.922183 14 1 0 -0.231830 -1.995797 -0.703415 15 1 0 -1.717540 -1.005136 -0.755633 16 1 0 -0.420488 -0.733990 -1.953936 17 15 0 0.000118 -0.000042 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090166 1.786523 0.000000 4 H 1.090169 1.786428 1.786362 0.000000 5 C 2.465052 3.409099 2.686758 2.686609 0.000000 6 H 2.687034 3.680617 2.446597 3.029453 1.090129 7 H 3.408890 4.232302 3.680476 3.679902 1.090113 8 H 2.686026 3.679695 3.028299 2.445342 1.090114 9 C 2.465109 2.686968 2.686659 3.409161 2.464880 10 H 2.687156 2.446906 3.029503 3.680802 3.408959 11 H 3.408845 3.680514 3.679967 4.232219 2.685689 12 H 2.686467 3.028977 2.445812 3.680083 2.686703 13 C 2.465136 2.686710 3.409130 2.687015 2.464856 14 H 2.686280 3.028395 3.679975 2.445983 2.686497 15 H 3.408936 3.680423 4.232251 3.680268 2.685695 16 H 2.687246 2.446681 3.680746 3.029980 3.409006 17 P 1.509489 2.129103 2.129058 2.129085 1.509465 6 7 8 9 10 6 H 0.000000 7 H 1.786534 0.000000 8 H 1.786493 1.786521 0.000000 9 C 2.685977 2.686599 3.408806 0.000000 10 H 3.679918 3.679907 4.232303 1.090126 0.000000 11 H 3.027297 2.445156 3.679496 1.090122 1.786471 12 H 2.445569 3.029593 3.679961 1.090135 1.786500 13 C 3.408850 2.685617 2.686773 2.464886 2.686323 14 H 3.680268 3.028005 2.446258 3.408775 3.679826 15 H 3.679093 2.444110 3.028558 2.686412 3.028664 16 H 4.232450 3.679256 3.680498 2.686417 2.445620 17 P 2.128943 2.128776 2.128805 1.509552 2.129146 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 C 2.686206 3.408905 0.000000 14 H 3.679725 4.232177 1.090101 0.000000 15 H 2.445499 3.679990 1.090136 1.786469 0.000000 16 H 3.028529 3.680028 1.090158 1.786491 1.786559 17 P 2.128694 2.129053 1.509453 2.128750 2.128729 16 17 16 H 0.000000 17 P 2.129156 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493654 -0.005590 -0.218712 2 1 0 -1.697627 -0.270661 -1.256297 3 1 0 -1.945623 -0.738422 0.449975 4 1 0 -1.885823 0.988488 -0.003120 5 6 0 0.297246 0.366211 1.433839 6 1 0 -0.167704 -0.369932 2.089808 7 1 0 1.377429 0.368310 1.580625 8 1 0 -0.109452 1.357108 1.636491 9 6 0 0.556883 -1.371712 -0.294700 10 1 0 0.337935 -1.626440 -1.331787 11 1 0 1.634868 -1.356611 -0.133190 12 1 0 0.088783 -2.093955 0.374359 13 6 0 0.639669 1.010995 -0.920416 14 1 0 0.230759 1.997145 -0.699914 15 1 0 1.717004 1.007380 -0.753888 16 1 0 0.420081 0.737633 -1.952647 17 15 0 -0.000100 0.000035 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176273 4.6169597 4.6168822 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 304.2565031941 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 7.99D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.566437119 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.9992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25515 -10.35200 -10.35200 -10.35199 -10.35199 Alpha occ. eigenvalues -- -6.76044 -4.91921 -4.91921 -4.91921 -1.10792 Alpha occ. eigenvalues -- -0.93528 -0.93526 -0.93525 -0.72340 -0.68677 Alpha occ. eigenvalues -- -0.68672 -0.68670 -0.63965 -0.63964 -0.58293 Alpha occ. eigenvalues -- -0.58292 -0.58291 -0.55640 -0.55637 -0.55635 Alpha virt. eigenvalues -- -0.12462 -0.08662 -0.08659 -0.08658 -0.05656 Alpha virt. eigenvalues -- -0.05654 -0.03086 -0.03086 -0.03085 0.03386 Alpha virt. eigenvalues -- 0.03386 0.03388 0.05638 0.05641 0.05649 Alpha virt. eigenvalues -- 0.15331 0.21257 0.21257 0.21258 0.28579 Alpha virt. eigenvalues -- 0.28579 0.36126 0.41826 0.41829 0.41832 Alpha virt. eigenvalues -- 0.51173 0.51177 0.51187 0.52433 0.52434 Alpha virt. eigenvalues -- 0.57950 0.62671 0.62677 0.62685 0.67008 Alpha virt. eigenvalues -- 0.67012 0.67015 0.68029 0.68031 0.68033 Alpha virt. eigenvalues -- 0.71342 0.77827 0.77831 0.77833 0.79080 Alpha virt. eigenvalues -- 0.79080 1.12176 1.12183 1.12191 1.16377 Alpha virt. eigenvalues -- 1.26415 1.26427 1.26438 1.27300 1.27303 Alpha virt. eigenvalues -- 1.27304 1.43864 1.43865 1.68109 1.68119 Alpha virt. eigenvalues -- 1.68144 1.81602 1.81604 1.81610 1.83088 Alpha virt. eigenvalues -- 1.85403 1.85406 1.85409 1.90624 1.90630 Alpha virt. eigenvalues -- 1.90635 1.91762 1.91763 2.02050 2.17820 Alpha virt. eigenvalues -- 2.17824 2.17828 2.18887 2.18890 2.18897 Alpha virt. eigenvalues -- 2.35817 2.35818 2.36280 2.36285 2.36292 Alpha virt. eigenvalues -- 2.46305 2.46308 2.46326 2.51718 2.65373 Alpha virt. eigenvalues -- 2.65378 2.65397 2.65399 2.65402 2.73550 Alpha virt. eigenvalues -- 2.73554 2.73561 2.93888 3.03888 3.03897 Alpha virt. eigenvalues -- 3.03903 3.19875 3.19880 3.19881 3.22418 Alpha virt. eigenvalues -- 3.22424 3.22427 3.33271 3.33271 3.46749 Alpha virt. eigenvalues -- 4.39246 4.39247 4.39254 4.42650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136191 0.377784 0.377793 0.377794 -0.082701 -0.008616 2 H 0.377784 0.478296 -0.009225 -0.009242 0.005670 0.000132 3 H 0.377793 -0.009225 0.478301 -0.009244 -0.008618 0.000851 4 H 0.377794 -0.009242 -0.009244 0.478358 -0.008628 -0.000427 5 C -0.082701 0.005670 -0.008618 -0.008628 5.136107 0.377807 6 H -0.008616 0.000132 0.000851 -0.000427 0.377807 0.478289 7 H 0.005674 -0.000160 0.000132 0.000133 0.377810 -0.009225 8 H -0.008625 0.000133 -0.000429 0.000857 0.377804 -0.009226 9 C -0.082713 -0.008619 -0.008627 0.005671 -0.082757 -0.008626 10 H -0.008612 0.000852 -0.000428 0.000132 0.005673 0.000133 11 H 0.005675 0.000132 0.000133 -0.000160 -0.008639 -0.000431 12 H -0.008621 -0.000429 0.000853 0.000133 -0.008616 0.000855 13 C -0.082716 -0.008619 0.005670 -0.008621 -0.082723 0.005673 14 H -0.008628 -0.000430 0.000133 0.000853 -0.008621 0.000132 15 H 0.005674 0.000133 -0.000160 0.000132 -0.008643 0.000133 16 H -0.008607 0.000853 0.000132 -0.000427 0.005672 -0.000160 17 P 0.426182 -0.024981 -0.025003 -0.025006 0.426204 -0.025005 7 8 9 10 11 12 1 C 0.005674 -0.008625 -0.082713 -0.008612 0.005675 -0.008621 2 H -0.000160 0.000133 -0.008619 0.000852 0.000132 -0.000429 3 H 0.000132 -0.000429 -0.008627 -0.000428 0.000133 0.000853 4 H 0.000133 0.000857 0.005671 0.000132 -0.000160 0.000133 5 C 0.377810 0.377804 -0.082757 0.005673 -0.008639 -0.008616 6 H -0.009225 -0.009226 -0.008626 0.000133 -0.000431 0.000855 7 H 0.478333 -0.009229 -0.008633 0.000132 0.000853 -0.000427 8 H -0.009229 0.478353 0.005676 -0.000160 0.000133 0.000132 9 C -0.008633 0.005676 5.136290 0.377819 0.377766 0.377799 10 H 0.000132 -0.000160 0.377819 0.478255 -0.009222 -0.009222 11 H 0.000853 0.000133 0.377766 -0.009222 0.478349 -0.009232 12 H -0.000427 0.000132 0.377799 -0.009222 -0.009232 0.478315 13 C -0.008640 -0.008620 -0.082775 -0.008616 -0.008638 0.005674 14 H -0.000430 0.000852 0.005677 0.000133 0.000132 -0.000160 15 H 0.000856 -0.000428 -0.008633 -0.000429 0.000850 0.000132 16 H 0.000133 0.000132 -0.008620 0.000857 -0.000429 0.000133 17 P -0.024993 -0.025038 0.426271 -0.025025 -0.024967 -0.025031 13 14 15 16 17 1 C -0.082716 -0.008628 0.005674 -0.008607 0.426182 2 H -0.008619 -0.000430 0.000133 0.000853 -0.024981 3 H 0.005670 0.000133 -0.000160 0.000132 -0.025003 4 H -0.008621 0.000853 0.000132 -0.000427 -0.025006 5 C -0.082723 -0.008621 -0.008643 0.005672 0.426204 6 H 0.005673 0.000132 0.000133 -0.000160 -0.025005 7 H -0.008640 -0.000430 0.000856 0.000133 -0.024993 8 H -0.008620 0.000852 -0.000428 0.000132 -0.025038 9 C -0.082775 0.005677 -0.008633 -0.008620 0.426271 10 H -0.008616 0.000133 -0.000429 0.000857 -0.025025 11 H -0.008638 0.000132 0.000850 -0.000429 -0.024967 12 H 0.005674 -0.000160 0.000132 0.000133 -0.025031 13 C 5.136059 0.377788 0.377787 0.377810 0.426324 14 H 0.377788 0.478328 -0.009232 -0.009225 -0.025002 15 H 0.377787 -0.009232 0.478341 -0.009223 -0.024993 16 H 0.377810 -0.009225 -0.009223 0.478262 -0.025019 17 P 0.426324 -0.025002 -0.024993 -0.025019 13.316049 Mulliken charges: 1 1 C -0.412928 2 H 0.197720 3 H 0.197736 4 H 0.197691 5 C -0.412801 6 H 0.197711 7 H 0.197680 8 H 0.197683 9 C -0.412967 10 H 0.197729 11 H 0.197694 12 H 0.197710 13 C -0.412818 14 H 0.197699 15 H 0.197701 16 H 0.197725 17 P 0.279034 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180219 5 C 0.180273 9 C 0.180166 13 C 0.180308 17 P 0.279034 Electronic spatial extent (au): = 461.0098 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0004 Z= -0.0003 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0541 YY= -32.0582 ZZ= -32.0564 XY= 0.0003 XZ= -0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0021 YY= -0.0019 ZZ= -0.0001 XY= 0.0003 XZ= -0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2010 YYY= 1.1496 ZZZ= -1.6483 XYY= -1.3434 XXY= -0.0020 XXZ= 0.6394 XZZ= -0.8690 YZZ= -1.1481 YYZ= 1.0031 XYZ= 0.1666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.4339 YYYY= -184.1490 ZZZZ= -183.1719 XXXY= 0.1580 XXXZ= 1.2918 YYYX= -2.0573 YYYZ= -0.3273 ZZZX= 1.0156 ZZZY= 0.8787 XXYY= -62.7967 XXZZ= -63.7478 YYZZ= -61.9962 XXYZ= -0.5535 YYXZ= -2.3088 ZZXY= 1.9026 N-N= 3.042565031941D+02 E-N=-1.778689756549D+03 KE= 5.009704982510D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.249853105 0.000811105 -0.036647453 2 1 0.012293290 -0.000173488 -0.000560399 3 1 0.012086986 -0.000866895 -0.002673336 4 1 0.012059217 0.001230907 -0.002026448 5 6 -0.049705903 -0.061640550 0.239684273 6 1 -0.003090107 -0.003999336 0.011335822 7 1 -0.001231472 -0.003076867 0.011943468 8 1 -0.002971725 -0.001909008 0.011868177 9 6 -0.092934655 0.229284891 -0.048839892 10 1 -0.004925850 0.011386727 -0.001275714 11 1 -0.003483282 0.011676168 -0.002669543 12 1 -0.005279273 0.010754655 -0.003273339 13 6 -0.107020127 -0.168714814 -0.154212902 14 1 -0.005964107 -0.007342555 -0.008085376 15 1 -0.004123008 -0.008585683 -0.008027169 16 1 -0.005671813 -0.008897466 -0.006585379 17 15 0.000108724 0.000062209 0.000045210 ------------------------------------------------------------------- Cartesian Forces: Max 0.249853105 RMS 0.070936321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.289534223 RMS 0.064292481 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 --- 0.05006 0.05007 0.05007 0.05008 0.08641 Eigenvalues --- 0.08641 0.08644 0.08905 0.08905 0.08905 Eigenvalues --- 0.08905 0.08906 0.08907 0.08907 0.08908 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 0.16431 0.16432 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34797 0.34797 Eigenvalues --- 0.34798 0.34798 0.34799 0.34800 0.34800 Eigenvalues --- 0.34801 0.73598 0.73618 0.73626 0.73629 RFO step: Lambda=-3.24020865D-01 EMin= 5.00631689D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.07404182 RMS(Int)= 0.00010737 Iteration 2 RMS(Cart)= 0.00008435 RMS(Int)= 0.00005723 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00280 0.00000 0.00223 0.00223 2.06233 R2 2.06011 0.00279 0.00000 0.00222 0.00222 2.06234 R3 2.06012 0.00281 0.00000 0.00224 0.00224 2.06236 R4 2.85252 0.28935 0.00000 0.14599 0.14599 2.99851 R5 2.06005 0.00282 0.00000 0.00225 0.00225 2.06229 R6 2.06001 0.00283 0.00000 0.00225 0.00225 2.06227 R7 2.06002 0.00282 0.00000 0.00224 0.00224 2.06226 R8 2.85247 0.28943 0.00000 0.14602 0.14602 2.99850 R9 2.06004 0.00290 0.00000 0.00231 0.00231 2.06235 R10 2.06003 0.00289 0.00000 0.00230 0.00230 2.06233 R11 2.06006 0.00283 0.00000 0.00225 0.00225 2.06231 R12 2.85264 0.28937 0.00000 0.14603 0.14603 2.99867 R13 2.05999 0.00279 0.00000 0.00222 0.00222 2.06221 R14 2.06006 0.00282 0.00000 0.00224 0.00224 2.06230 R15 2.06010 0.00284 0.00000 0.00226 0.00226 2.06236 R16 2.85245 0.28953 0.00000 0.14607 0.14607 2.99853 A1 1.92067 -0.01243 0.00000 -0.01374 -0.01384 1.90683 A2 1.92051 -0.01228 0.00000 -0.01357 -0.01368 1.90684 A3 1.90066 0.01259 0.00000 0.01392 0.01381 1.91448 A4 1.92040 -0.01240 0.00000 -0.01371 -0.01382 1.90659 A5 1.90060 0.01276 0.00000 0.01410 0.01400 1.91460 A6 1.90063 0.01257 0.00000 0.01390 0.01379 1.91443 A7 1.92080 -0.01245 0.00000 -0.01376 -0.01387 1.90693 A8 1.92073 -0.01244 0.00000 -0.01375 -0.01385 1.90688 A9 1.90051 0.01272 0.00000 0.01406 0.01396 1.91446 A10 1.92080 -0.01240 0.00000 -0.01370 -0.01381 1.90699 A11 1.90030 0.01271 0.00000 0.01405 0.01394 1.91424 A12 1.90033 0.01269 0.00000 0.01403 0.01392 1.91426 A13 1.92069 -0.01248 0.00000 -0.01378 -0.01389 1.90680 A14 1.92072 -0.01249 0.00000 -0.01381 -0.01391 1.90681 A15 1.90068 0.01278 0.00000 0.01413 0.01402 1.91470 A16 1.92076 -0.01247 0.00000 -0.01379 -0.01389 1.90687 A17 1.90007 0.01279 0.00000 0.01414 0.01403 1.91410 A18 1.90055 0.01271 0.00000 0.01404 0.01394 1.91448 A19 1.92070 -0.01250 0.00000 -0.01381 -0.01392 1.90678 A20 1.92071 -0.01248 0.00000 -0.01379 -0.01390 1.90681 A21 1.90029 0.01276 0.00000 0.01411 0.01400 1.91428 A22 1.92077 -0.01247 0.00000 -0.01378 -0.01389 1.90688 A23 1.90022 0.01278 0.00000 0.01413 0.01402 1.91424 A24 1.90078 0.01275 0.00000 0.01409 0.01398 1.91476 A25 1.91073 -0.00001 0.00000 -0.00002 -0.00002 1.91072 A26 1.91072 0.00001 0.00000 0.00001 0.00001 1.91073 A27 1.91084 -0.00004 0.00000 -0.00005 -0.00005 1.91079 A28 1.91048 -0.00001 0.00000 -0.00001 -0.00001 1.91047 A29 1.91054 0.00004 0.00000 0.00005 0.00005 1.91059 A30 1.91049 0.00001 0.00000 0.00001 0.00001 1.91050 D1 3.14132 0.00004 0.00000 0.00005 0.00005 3.14137 D2 -1.04755 0.00003 0.00000 0.00004 0.00004 -1.04751 D3 1.04685 0.00002 0.00000 0.00003 0.00003 1.04688 D4 -1.04730 0.00002 0.00000 0.00002 0.00002 -1.04728 D5 1.04701 0.00001 0.00000 0.00001 0.00001 1.04703 D6 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D7 1.04692 0.00001 0.00000 0.00001 0.00001 1.04693 D8 3.14124 -0.00001 0.00000 0.00000 0.00000 3.14123 D9 -1.04755 -0.00001 0.00000 -0.00002 -0.00002 -1.04756 D10 1.04810 0.00001 0.00000 0.00002 0.00002 1.04811 D11 -1.04637 0.00001 0.00000 0.00002 0.00002 -1.04635 D12 -3.14044 -0.00002 0.00000 -0.00002 -0.00002 -3.14046 D13 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D14 1.04808 0.00000 0.00000 0.00000 0.00000 1.04808 D15 -1.04599 -0.00003 0.00000 -0.00004 -0.00004 -1.04602 D16 -1.04630 0.00002 0.00000 0.00003 0.00003 -1.04627 D17 -3.14076 0.00002 0.00000 0.00003 0.00003 -3.14073 D18 1.04836 -0.00001 0.00000 -0.00001 -0.00001 1.04835 D19 1.04791 -0.00004 0.00000 -0.00005 -0.00005 1.04786 D20 -3.14080 -0.00005 0.00000 -0.00007 -0.00007 -3.14087 D21 -1.04670 0.00000 0.00000 -0.00001 -0.00001 -1.04671 D22 -3.14099 -0.00001 0.00000 -0.00001 -0.00001 -3.14100 D23 -1.04652 -0.00002 0.00000 -0.00003 -0.00003 -1.04654 D24 1.04758 0.00003 0.00000 0.00003 0.00003 1.04762 D25 -1.04670 -0.00002 0.00000 -0.00002 -0.00002 -1.04672 D26 1.04778 -0.00003 0.00000 -0.00004 -0.00004 1.04774 D27 -3.14131 0.00002 0.00000 0.00002 0.00002 -3.14129 D28 1.04671 0.00001 0.00000 0.00001 0.00001 1.04672 D29 -1.04788 0.00002 0.00000 0.00003 0.00003 -1.04785 D30 3.14124 0.00000 0.00000 0.00000 0.00000 3.14125 D31 3.14086 -0.00001 0.00000 -0.00001 -0.00001 3.14085 D32 1.04627 0.00001 0.00000 0.00001 0.00001 1.04628 D33 -1.04779 -0.00001 0.00000 -0.00002 -0.00002 -1.04780 D34 -1.04779 0.00001 0.00000 0.00002 0.00002 -1.04777 D35 3.14081 0.00002 0.00000 0.00003 0.00003 3.14084 D36 1.04675 0.00001 0.00000 0.00001 0.00001 1.04675 Item Value Threshold Converged? Maximum Force 0.289534 0.000450 NO RMS Force 0.064292 0.000300 NO Maximum Displacement 0.172823 0.001800 NO RMS Displacement 0.073990 0.001200 NO Predicted change in Energy=-1.415506D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570125 0.005409 -0.229914 2 1 0 1.789229 0.271275 -1.265447 3 1 0 2.036759 0.734080 0.435156 4 1 0 1.976033 -0.985486 -0.019165 5 6 0 -0.312595 -0.387412 1.506590 6 1 0 0.147827 0.340636 2.176615 7 1 0 -1.391864 -0.393097 1.668124 8 1 0 0.088900 -1.379044 1.722005 9 6 0 -0.584594 1.442778 -0.307243 10 1 0 -0.372270 1.712956 -1.343082 11 1 0 -1.664473 1.442740 -0.149490 12 1 0 -0.123802 2.175487 0.357438 13 6 0 -0.672935 -1.060720 -0.969420 14 1 0 -0.272954 -2.054501 -0.761339 15 1 0 -1.753026 -1.067668 -0.813407 16 1 0 -0.460852 -0.797486 -2.007103 17 15 0 0.000132 -0.000045 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091338 0.000000 3 H 1.091341 1.779750 0.000000 4 H 1.091352 1.779764 1.779607 0.000000 5 C 2.591214 3.540582 2.815169 2.814861 0.000000 6 H 2.815437 3.814026 2.599142 3.149982 1.091318 7 H 3.540443 4.377965 3.813947 3.813214 1.091305 8 H 2.814378 3.813074 3.148877 2.597659 1.091300 9 C 2.591298 2.815246 2.815120 3.540659 2.591056 10 H 2.815628 2.599337 3.150199 3.814299 3.540584 11 H 3.540482 3.813889 3.813545 4.377962 2.814183 12 H 2.814891 3.149519 2.598407 3.813514 2.815074 13 C 2.591297 2.814976 3.540703 2.815258 2.591103 14 H 2.814708 3.148961 3.813470 2.598376 2.815006 15 H 3.540522 3.813749 4.378090 3.813589 2.814245 16 H 2.815655 2.599071 3.814235 3.150500 3.540647 17 P 1.586745 2.208117 2.208205 2.208087 1.586737 6 7 8 9 10 6 H 0.000000 7 H 1.779768 0.000000 8 H 1.779730 1.779791 0.000000 9 C 2.814375 2.814996 3.540356 0.000000 10 H 3.813401 3.813449 4.378116 1.091348 0.000000 11 H 3.147988 2.597756 3.813040 1.091340 1.779738 12 H 2.598050 3.150159 3.813394 1.091326 1.779731 13 C 3.540478 2.814111 2.815225 2.591097 2.814835 14 H 3.813831 3.148732 2.598880 3.540379 3.813400 15 H 3.812715 2.596821 3.149280 2.814920 3.149430 16 H 4.378277 3.812821 3.814012 2.814892 2.598285 17 P 2.208083 2.207908 2.207918 1.586829 2.208361 11 12 13 14 15 11 H 0.000000 12 H 1.779764 0.000000 13 C 2.814737 3.540499 0.000000 14 H 3.813316 4.377980 1.091277 0.000000 15 H 2.598225 3.813568 1.091323 1.779653 0.000000 16 H 3.149292 3.813558 1.091355 1.779697 1.779781 17 P 2.207912 2.208184 1.586751 2.207933 2.207935 16 17 16 H 0.000000 17 P 2.208345 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548155 0.090459 -0.336340 2 1 0 -1.681924 0.439040 -1.361823 3 1 0 -2.006184 -0.894208 -0.228326 4 1 0 -2.032765 0.789466 0.347467 5 6 0 0.188458 -0.506779 1.491739 6 1 0 -0.263746 -1.493546 1.604771 7 1 0 1.252288 -0.569265 1.726914 8 1 0 -0.292108 0.190345 2.180224 9 6 0 0.699270 -1.017704 -0.996553 10 1 0 0.572562 -0.672400 -2.024049 11 1 0 1.764331 -1.082779 -0.767569 12 1 0 0.247355 -2.005394 -0.890555 13 6 0 0.660548 1.433945 -0.158878 14 1 0 0.181815 2.136955 0.524844 15 1 0 1.725466 1.375588 0.072487 16 1 0 0.533730 1.786053 -1.184058 17 15 0 -0.000103 0.000041 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2160184 4.2155783 4.2154586 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 292.1359182111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.21D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-6060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956446 -0.288192 0.040465 -0.022790 Ang= -33.94 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.703142379 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.148523908 0.000464029 -0.021704103 2 1 0.007820960 -0.000055111 -0.000672122 3 1 0.007713776 -0.000278466 -0.001514685 4 1 0.007702660 0.000497280 -0.001262514 5 6 -0.029600760 -0.036649935 0.142579091 6 1 -0.001774930 -0.002311451 0.007279879 7 1 -0.001041564 -0.001902055 0.007492906 8 1 -0.001749803 -0.001492714 0.007481947 9 6 -0.055317115 0.136418410 -0.029087889 10 1 -0.003032762 0.007080935 -0.001044988 11 1 -0.002419466 0.007256808 -0.001593072 12 1 -0.003154037 0.006912668 -0.001818529 13 6 -0.063715088 -0.100438549 -0.091778852 14 1 -0.003551620 -0.004875628 -0.004970502 15 1 -0.002853225 -0.005287989 -0.004916834 16 1 -0.003448659 -0.005409226 -0.004296991 17 15 -0.000102276 0.000070993 -0.000172741 ------------------------------------------------------------------- Cartesian Forces: Max 0.148523908 RMS 0.042217371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173594451 RMS 0.038559071 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= -1.37D-01 DEPred=-1.42D-01 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.66D-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)= 0.10717628 RMS(Int)= 0.02040541 Iteration 2 RMS(Cart)= 0.04052284 RMS(Int)= 0.00031780 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06233 0.00219 0.00445 0.00000 0.00445 2.06678 R2 2.06234 0.00219 0.00444 0.00000 0.00444 2.06678 R3 2.06236 0.00217 0.00447 0.00000 0.00447 2.06683 R4 2.99851 0.17359 0.29198 0.00000 0.29198 3.29050 R5 2.06229 0.00218 0.00449 0.00000 0.00449 2.06679 R6 2.06227 0.00215 0.00451 0.00000 0.00451 2.06677 R7 2.06226 0.00219 0.00449 0.00000 0.00449 2.06674 R8 2.99850 0.17358 0.29205 0.00000 0.29205 3.29055 R9 2.06235 0.00216 0.00462 0.00000 0.00462 2.06697 R10 2.06233 0.00216 0.00461 0.00000 0.00461 2.06694 R11 2.06231 0.00220 0.00450 0.00000 0.00450 2.06681 R12 2.99867 0.17341 0.29206 0.00000 0.29206 3.29073 R13 2.06221 0.00219 0.00444 0.00000 0.00444 2.06666 R14 2.06230 0.00215 0.00449 0.00000 0.00449 2.06679 R15 2.06236 0.00211 0.00453 0.00000 0.00453 2.06689 R16 2.99853 0.17349 0.29214 0.00000 0.29214 3.29067 A1 1.90683 -0.00781 -0.02768 0.00000 -0.02825 1.87858 A2 1.90684 -0.00775 -0.02735 0.00000 -0.02791 1.87893 A3 1.91448 0.00771 0.02763 0.00000 0.02703 1.94151 A4 1.90659 -0.00775 -0.02763 0.00000 -0.02820 1.87839 A5 1.91460 0.00773 0.02800 0.00000 0.02740 1.94199 A6 1.91443 0.00768 0.02759 0.00000 0.02699 1.94142 A7 1.90693 -0.00775 -0.02773 0.00000 -0.02830 1.87863 A8 1.90688 -0.00777 -0.02771 0.00000 -0.02827 1.87860 A9 1.91446 0.00772 0.02791 0.00000 0.02731 1.94177 A10 1.90699 -0.00773 -0.02761 0.00000 -0.02818 1.87881 A11 1.91424 0.00766 0.02789 0.00000 0.02728 1.94152 A12 1.91426 0.00769 0.02784 0.00000 0.02724 1.94150 A13 1.90680 -0.00772 -0.02778 0.00000 -0.02836 1.87844 A14 1.90681 -0.00771 -0.02782 0.00000 -0.02839 1.87841 A15 1.91470 0.00763 0.02804 0.00000 0.02743 1.94213 A16 1.90687 -0.00775 -0.02779 0.00000 -0.02836 1.87851 A17 1.91410 0.00769 0.02806 0.00000 0.02745 1.94155 A18 1.91448 0.00767 0.02787 0.00000 0.02726 1.94175 A19 1.90678 -0.00771 -0.02784 0.00000 -0.02841 1.87837 A20 1.90681 -0.00770 -0.02780 0.00000 -0.02837 1.87844 A21 1.91428 0.00771 0.02800 0.00000 0.02739 1.94167 A22 1.90688 -0.00768 -0.02778 0.00000 -0.02835 1.87853 A23 1.91424 0.00763 0.02804 0.00000 0.02743 1.94167 A24 1.91476 0.00756 0.02796 0.00000 0.02735 1.94212 A25 1.91072 0.00000 -0.00003 0.00000 -0.00003 1.91069 A26 1.91073 0.00000 0.00002 0.00000 0.00002 1.91075 A27 1.91079 -0.00001 -0.00009 0.00000 -0.00009 1.91070 A28 1.91047 -0.00001 -0.00001 0.00000 -0.00001 1.91046 A29 1.91059 0.00002 0.00010 0.00000 0.00010 1.91069 A30 1.91050 0.00000 0.00002 0.00000 0.00002 1.91052 D1 3.14137 0.00002 0.00011 0.00000 0.00010 3.14148 D2 -1.04751 0.00001 0.00008 0.00000 0.00008 -1.04743 D3 1.04688 0.00001 0.00006 0.00000 0.00006 1.04694 D4 -1.04728 -0.00001 0.00005 0.00000 0.00005 -1.04723 D5 1.04703 -0.00002 0.00003 0.00000 0.00003 1.04705 D6 3.14142 -0.00002 0.00000 0.00000 0.00000 3.14142 D7 1.04693 0.00001 0.00001 0.00000 0.00002 1.04695 D8 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14123 D9 -1.04756 0.00000 -0.00003 0.00000 -0.00003 -1.04759 D10 1.04811 -0.00001 0.00003 0.00000 0.00003 1.04814 D11 -1.04635 0.00000 0.00003 0.00000 0.00003 -1.04632 D12 -3.14046 -0.00001 -0.00004 0.00000 -0.00004 -3.14049 D13 -3.14064 -0.00002 0.00000 0.00000 0.00000 -3.14064 D14 1.04808 -0.00001 0.00000 0.00000 0.00000 1.04808 D15 -1.04602 -0.00002 -0.00007 0.00000 -0.00007 -1.04610 D16 -1.04627 -0.00001 0.00006 0.00000 0.00006 -1.04621 D17 -3.14073 0.00000 0.00006 0.00000 0.00006 -3.14067 D18 1.04835 -0.00001 -0.00001 0.00000 -0.00001 1.04834 D19 1.04786 0.00000 -0.00010 0.00000 -0.00011 1.04775 D20 -3.14087 -0.00001 -0.00014 0.00000 -0.00014 -3.14101 D21 -1.04671 0.00001 -0.00002 0.00000 -0.00002 -1.04673 D22 -3.14100 0.00001 -0.00002 0.00000 -0.00002 -3.14102 D23 -1.04654 0.00000 -0.00005 0.00000 -0.00005 -1.04660 D24 1.04762 0.00001 0.00007 0.00000 0.00007 1.04769 D25 -1.04672 0.00000 -0.00005 0.00000 -0.00005 -1.04677 D26 1.04774 -0.00001 -0.00008 0.00000 -0.00008 1.04766 D27 -3.14129 0.00000 0.00004 0.00000 0.00004 -3.14125 D28 1.04672 -0.00001 0.00003 0.00000 0.00002 1.04674 D29 -1.04785 -0.00001 0.00006 0.00000 0.00006 -1.04779 D30 3.14125 -0.00001 0.00001 0.00000 0.00000 3.14125 D31 3.14085 0.00002 -0.00001 0.00000 -0.00001 3.14084 D32 1.04628 0.00001 0.00002 0.00000 0.00002 1.04631 D33 -1.04780 0.00002 -0.00003 0.00000 -0.00003 -1.04784 D34 -1.04777 0.00000 0.00003 0.00000 0.00003 -1.04774 D35 3.14084 0.00000 0.00006 0.00000 0.00006 3.14091 D36 1.04675 0.00000 0.00001 0.00000 0.00001 1.04677 Item Value Threshold Converged? Maximum Force 0.173594 0.000450 NO RMS Force 0.038559 0.000300 NO Maximum Displacement 0.344368 0.001800 NO RMS Displacement 0.147509 0.001200 NO Predicted change in Energy=-6.928824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723023 0.005905 -0.252283 2 1 0 1.971461 0.269841 -1.284166 3 1 0 2.217405 0.728801 0.402828 4 1 0 2.156740 -0.977084 -0.047721 5 6 0 -0.342974 -0.425090 1.653390 6 1 0 0.107523 0.289439 2.348136 7 1 0 -1.419884 -0.438452 1.843765 8 1 0 0.049149 -1.416521 1.897163 9 6 0 -0.641537 1.583294 -0.337141 10 1 0 -0.442569 1.880321 -1.370856 11 1 0 -1.724549 1.612235 -0.186821 12 1 0 -0.196114 2.338961 0.316133 13 6 0 -0.738381 -1.164077 -1.063902 14 1 0 -0.355090 -2.171124 -0.876906 15 1 0 -1.823316 -1.192323 -0.928654 16 1 0 -0.541398 -0.924175 -2.112679 17 15 0 0.000151 -0.000050 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093694 0.000000 3 H 1.093692 1.765526 0.000000 4 H 1.093719 1.765770 1.765423 0.000000 5 C 2.843534 3.803783 3.074232 3.073605 0.000000 6 H 3.074477 4.082678 2.903250 3.397573 1.093696 7 H 3.803779 4.667638 4.082725 4.081677 1.093690 8 H 3.073316 4.081661 3.396583 2.901314 1.093674 9 C 2.843678 3.074048 3.074290 3.803899 2.843406 10 H 3.074806 2.903223 3.398149 4.083118 3.804063 11 H 3.803990 4.082484 4.082541 4.667796 3.073405 12 H 3.073977 3.397144 2.902620 4.082213 3.074052 13 C 2.843605 3.073740 3.804070 3.073973 2.843610 14 H 3.073786 3.396617 4.082280 2.902166 3.074277 15 H 3.803912 4.082235 4.668081 4.082060 3.073598 16 H 3.074691 2.902855 4.083026 3.398058 3.804173 17 P 1.741256 2.368122 2.368480 2.368068 1.741283 6 7 8 9 10 6 H 0.000000 7 H 1.765556 0.000000 8 H 1.765526 1.765652 0.000000 9 C 3.073412 3.074025 3.803689 0.000000 10 H 4.082206 4.082357 4.668073 1.093792 0.000000 11 H 3.395921 2.901967 4.081955 1.093778 1.765582 12 H 2.902029 3.397836 4.082089 1.093709 1.765509 13 C 3.803979 3.073354 3.074384 2.843520 3.074099 14 H 4.082802 3.396762 2.903153 3.803821 4.082382 15 H 4.081801 2.901272 3.397297 3.074173 3.397520 16 H 4.668279 4.081803 4.082889 3.074080 2.902632 17 P 2.368341 2.368151 2.368120 1.741382 2.368768 11 12 13 14 15 11 H 0.000000 12 H 1.765561 0.000000 13 C 3.074037 3.803922 0.000000 14 H 4.082332 4.667920 1.093628 0.000000 15 H 2.902691 4.082553 1.093697 1.765337 0.000000 16 H 3.397375 4.082451 1.093750 1.765425 1.765541 17 P 2.368324 2.368422 1.741348 2.368277 2.368324 16 17 16 H 0.000000 17 P 2.368698 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561510 -0.017278 -0.770534 2 1 0 -1.548266 0.549994 -1.705517 3 1 0 -1.876131 -1.037796 -1.006584 4 1 0 -2.326487 0.424244 -0.125484 5 6 0 -0.073118 -0.913948 1.480324 6 1 0 -0.355732 -1.953399 1.291006 7 1 0 0.894699 -0.921180 1.989671 8 1 0 -0.808178 -0.491262 2.171081 9 6 0 1.180321 -0.712114 -1.063907 10 1 0 1.250967 -0.159395 -2.005124 11 1 0 2.174085 -0.716512 -0.606999 12 1 0 0.922519 -1.747031 -1.306157 13 6 0 0.454386 1.643287 0.354088 14 1 0 -0.269181 2.119588 1.021629 15 1 0 1.432944 1.687864 0.840515 16 1 0 0.509903 2.244943 -0.557624 17 15 0 -0.000108 0.000017 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5528288 3.5527552 3.5524192 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9043729286 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.50D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-6060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982580 -0.116002 0.123907 -0.075678 Ang= -21.42 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.817531592 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036497503 0.000103434 -0.005352770 2 1 -0.000753518 0.000169088 -0.000682318 3 1 -0.000577987 0.000570594 0.000639104 4 1 -0.000596110 -0.000752267 0.000257109 5 6 -0.007255251 -0.009052501 0.035045839 6 1 0.000594939 0.000823605 -0.000446944 7 1 -0.000634104 0.000216805 -0.000793273 8 1 0.000472347 -0.000557234 -0.000692129 9 6 -0.013629048 0.033562714 -0.007144301 10 1 0.000497031 -0.000698987 -0.000569985 11 1 -0.000440875 -0.000867271 0.000304969 12 1 0.000712609 -0.000275949 0.000682867 13 6 -0.015637043 -0.024638443 -0.022612451 14 1 0.000734253 -0.000183382 0.000766227 15 1 -0.000467837 0.000640691 0.000704508 16 1 0.000590903 0.000845712 -0.000178703 17 15 -0.000107811 0.000093391 0.000072253 ------------------------------------------------------------------- Cartesian Forces: Max 0.036497503 RMS 0.010349450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034949776 RMS 0.007726543 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 --- 0.05006 0.05007 0.05007 0.05008 0.08599 Eigenvalues --- 0.08599 0.08601 0.08601 0.08602 0.08602 Eigenvalues --- 0.08602 0.08602 0.08641 0.08642 0.08644 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 0.16431 0.16432 0.16516 0.34793 Eigenvalues --- 0.34794 0.34794 0.34795 0.34797 0.34797 Eigenvalues --- 0.34798 0.34798 0.34799 0.34800 0.34801 Eigenvalues --- 0.34806 0.47053 0.73604 0.73621 0.73628 RFO step: Lambda=-7.03706621D-04 EMin= 5.00631695D-02 Quartic linear search produced a step of 0.42891. Iteration 1 RMS(Cart)= 0.05706641 RMS(Int)= 0.00008469 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00008441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06678 0.00051 0.00191 0.00055 0.00246 2.06925 R2 2.06678 0.00050 0.00191 0.00054 0.00245 2.06923 R3 2.06683 0.00049 0.00192 0.00052 0.00243 2.06926 R4 3.29050 0.03495 0.12523 0.00491 0.13015 3.42065 R5 2.06679 0.00049 0.00193 0.00053 0.00246 2.06924 R6 2.06677 0.00049 0.00193 0.00055 0.00249 2.06926 R7 2.06674 0.00052 0.00192 0.00062 0.00254 2.06929 R8 3.29055 0.03488 0.12526 0.00479 0.13005 3.42060 R9 2.06697 0.00044 0.00198 0.00037 0.00236 2.06932 R10 2.06694 0.00045 0.00198 0.00042 0.00239 2.06933 R11 2.06681 0.00051 0.00193 0.00056 0.00249 2.06930 R12 3.29073 0.03488 0.12527 0.00490 0.13017 3.42091 R13 2.06666 0.00056 0.00191 0.00076 0.00267 2.06933 R14 2.06679 0.00053 0.00192 0.00071 0.00263 2.06942 R15 2.06689 0.00047 0.00194 0.00052 0.00246 2.06935 R16 3.29067 0.03489 0.12530 0.00489 0.13019 3.42086 A1 1.87858 0.00093 -0.01212 0.01369 0.00142 1.88001 A2 1.87893 0.00089 -0.01197 0.01322 0.00110 1.88003 A3 1.94151 -0.00086 0.01159 -0.01274 -0.00131 1.94021 A4 1.87839 0.00093 -0.01209 0.01349 0.00125 1.87964 A5 1.94199 -0.00089 0.01175 -0.01286 -0.00127 1.94073 A6 1.94142 -0.00083 0.01158 -0.01240 -0.00098 1.94044 A7 1.87863 0.00100 -0.01214 0.01400 0.00171 1.88034 A8 1.87860 0.00095 -0.01213 0.01373 0.00145 1.88006 A9 1.94177 -0.00100 0.01171 -0.01384 -0.00229 1.93948 A10 1.87881 0.00091 -0.01209 0.01326 0.00102 1.87983 A11 1.94152 -0.00090 0.01170 -0.01282 -0.00128 1.94024 A12 1.94150 -0.00079 0.01168 -0.01189 -0.00037 1.94113 A13 1.87844 0.00095 -0.01216 0.01342 0.00110 1.87954 A14 1.87841 0.00094 -0.01218 0.01333 0.00100 1.87942 A15 1.94213 -0.00092 0.01176 -0.01290 -0.00130 1.94083 A16 1.87851 0.00093 -0.01216 0.01350 0.00119 1.87970 A17 1.94155 -0.00088 0.01177 -0.01263 -0.00102 1.94053 A18 1.94175 -0.00084 0.01169 -0.01232 -0.00078 1.94096 A19 1.87837 0.00095 -0.01219 0.01343 0.00109 1.87946 A20 1.87844 0.00096 -0.01217 0.01345 0.00113 1.87957 A21 1.94167 -0.00089 0.01175 -0.01282 -0.00124 1.94044 A22 1.87853 0.00096 -0.01216 0.01351 0.00120 1.87972 A23 1.94167 -0.00087 0.01176 -0.01234 -0.00074 1.94093 A24 1.94212 -0.00093 0.01173 -0.01281 -0.00124 1.94087 A25 1.91069 0.00001 -0.00001 0.00010 0.00008 1.91077 A26 1.91075 0.00001 0.00001 0.00003 0.00004 1.91079 A27 1.91070 -0.00004 -0.00004 -0.00057 -0.00061 1.91009 A28 1.91046 -0.00001 -0.00001 0.00010 0.00009 1.91055 A29 1.91069 0.00003 0.00004 0.00029 0.00033 1.91102 A30 1.91052 0.00001 0.00001 0.00005 0.00006 1.91058 D1 3.14148 -0.00001 0.00004 -0.00017 -0.00013 3.14135 D2 -1.04743 0.00000 0.00004 0.00003 0.00006 -1.04736 D3 1.04694 -0.00002 0.00003 -0.00023 -0.00021 1.04673 D4 -1.04723 0.00000 0.00002 -0.00007 -0.00005 -1.04728 D5 1.04705 0.00000 0.00001 0.00013 0.00014 1.04719 D6 3.14142 -0.00001 0.00000 -0.00014 -0.00013 3.14129 D7 1.04695 0.00001 0.00001 0.00001 0.00002 1.04696 D8 3.14123 0.00001 0.00000 0.00021 0.00021 3.14143 D9 -1.04759 0.00000 -0.00001 -0.00005 -0.00006 -1.04766 D10 1.04814 0.00002 0.00001 0.00026 0.00027 1.04841 D11 -1.04632 0.00000 0.00001 0.00010 0.00011 -1.04621 D12 -3.14049 -0.00002 -0.00002 -0.00021 -0.00022 -3.14072 D13 -3.14064 0.00000 0.00000 0.00004 0.00004 -3.14061 D14 1.04808 -0.00001 0.00000 -0.00012 -0.00013 1.04796 D15 -1.04610 -0.00003 -0.00003 -0.00043 -0.00046 -1.04655 D16 -1.04621 0.00001 0.00003 0.00019 0.00022 -1.04599 D17 -3.14067 0.00000 0.00003 0.00003 0.00006 -3.14061 D18 1.04834 -0.00002 0.00000 -0.00027 -0.00028 1.04807 D19 1.04775 -0.00001 -0.00005 -0.00016 -0.00021 1.04754 D20 -3.14101 0.00001 -0.00006 0.00004 -0.00002 -3.14103 D21 -1.04673 0.00004 -0.00001 0.00049 0.00048 -1.04625 D22 -3.14102 -0.00002 -0.00001 -0.00036 -0.00037 -3.14139 D23 -1.04660 -0.00001 -0.00002 -0.00016 -0.00019 -1.04678 D24 1.04769 0.00002 0.00003 0.00028 0.00031 1.04800 D25 -1.04677 -0.00001 -0.00002 -0.00006 -0.00008 -1.04684 D26 1.04766 0.00001 -0.00003 0.00014 0.00011 1.04777 D27 -3.14125 0.00004 0.00002 0.00059 0.00061 -3.14064 D28 1.04674 0.00000 0.00001 0.00025 0.00027 1.04701 D29 -1.04779 0.00000 0.00003 0.00031 0.00034 -1.04746 D30 3.14125 -0.00001 0.00000 -0.00002 -0.00002 3.14123 D31 3.14084 0.00002 -0.00001 0.00032 0.00032 3.14116 D32 1.04631 0.00002 0.00001 0.00038 0.00039 1.04669 D33 -1.04784 0.00001 -0.00001 0.00005 0.00003 -1.04780 D34 -1.04774 0.00002 0.00001 0.00049 0.00050 -1.04724 D35 3.14091 0.00002 0.00003 0.00054 0.00057 3.14148 D36 1.04677 0.00001 0.00000 0.00021 0.00022 1.04698 Item Value Threshold Converged? Maximum Force 0.034950 0.000450 NO RMS Force 0.007727 0.000300 NO Maximum Displacement 0.128282 0.001800 NO RMS Displacement 0.057065 0.001200 NO Predicted change in Energy=-2.425705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.790907 0.005879 -0.262381 2 1 0 2.038047 0.270202 -1.295858 3 1 0 2.284919 0.729866 0.393969 4 1 0 2.224039 -0.978746 -0.057558 5 6 0 -0.356554 -0.441980 1.719046 6 1 0 0.095426 0.274684 2.412678 7 1 0 -1.434974 -0.454843 1.908470 8 1 0 0.036231 -1.434677 1.962642 9 6 0 -0.667036 1.645987 -0.350139 10 1 0 -0.467220 1.942101 -1.385271 11 1 0 -1.751302 1.673911 -0.199452 12 1 0 -0.220419 2.401951 0.304183 13 6 0 -0.767290 -1.210019 -1.106145 14 1 0 -0.382693 -2.217874 -0.917926 15 1 0 -1.853603 -1.237797 -0.970602 16 1 0 -0.568787 -0.968712 -2.155671 17 15 0 -0.000049 -0.000031 0.000309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094997 0.000000 3 H 1.094989 1.768545 0.000000 4 H 1.095008 1.768573 1.768315 0.000000 5 C 2.956048 3.915477 3.179062 3.178663 0.000000 6 H 3.178498 4.186530 3.012683 3.493443 1.094997 7 H 3.915504 4.780720 4.187464 4.186660 1.095005 8 H 3.178807 4.187087 3.493219 3.012571 1.095019 9 C 2.956204 3.178780 3.179153 3.915756 2.955931 10 H 3.179462 3.013239 3.494207 4.187726 3.915721 11 H 3.915806 4.187084 4.187416 4.781220 3.178513 12 H 3.179243 3.493587 3.013411 4.187522 3.179357 13 C 2.955456 3.177571 3.915288 3.178219 2.956398 14 H 3.177948 3.491896 4.186454 3.011765 3.179325 15 H 3.915452 4.186262 4.781331 4.186637 3.179416 16 H 3.178447 3.011605 4.186820 3.493144 3.916110 17 P 1.810128 2.430413 2.430801 2.430596 1.810103 6 7 8 9 10 6 H 0.000000 7 H 1.768774 0.000000 8 H 1.768601 1.768461 0.000000 9 C 3.177259 3.178763 3.915869 0.000000 10 H 4.185841 4.186958 4.781696 1.095038 0.000000 11 H 3.491627 3.012473 4.187271 1.095044 1.768321 12 H 3.011772 3.494303 4.187608 1.095027 1.768227 13 C 3.915448 3.178679 3.180184 2.956073 3.178650 14 H 4.187406 3.493436 3.014394 3.915694 4.186998 15 H 4.187230 3.012860 3.494876 3.179486 3.493675 16 H 4.780901 4.187073 4.188516 3.179032 3.012750 17 P 2.429837 2.430421 2.431106 1.810265 2.431040 11 12 13 14 15 11 H 0.000000 12 H 1.768416 0.000000 13 C 3.179217 3.915919 0.000000 14 H 4.187515 4.781492 1.095040 0.000000 15 H 3.013832 4.188094 1.095089 1.768305 0.000000 16 H 3.494079 4.187315 1.095051 1.768346 1.768488 17 P 2.430818 2.431135 1.810240 2.430720 2.431131 16 17 16 H 0.000000 17 P 2.431060 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868542 -0.618654 -1.462621 2 1 0 -1.474722 0.167671 -1.924419 3 1 0 -0.163578 -0.982471 -2.217381 4 1 0 -1.537055 -1.446760 -1.204990 5 6 0 0.985426 -1.333853 0.725875 6 1 0 1.726620 -1.709850 0.012939 7 1 0 1.523056 -0.989228 1.615383 8 1 0 0.352983 -2.176383 1.024581 9 6 0 1.090102 1.364181 -0.477116 10 1 0 0.521793 2.188761 -0.920063 11 1 0 1.630797 1.760155 0.388894 12 1 0 1.832838 1.039018 -1.213116 13 6 0 -1.207135 0.588360 1.213793 14 1 0 -1.882568 -0.216479 1.522235 15 1 0 -0.711470 0.969543 2.112813 16 1 0 -1.819691 1.397687 0.802818 17 15 0 0.000126 -0.000124 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3147409 3.3140701 3.3133949 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.8035875887 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.32D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-6060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.793649 -0.332621 0.125832 -0.493609 Ang= -74.94 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826239194 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008615286 0.000039917 -0.001229336 2 1 -0.002733125 0.000065816 0.000123957 3 1 -0.002704510 0.000234325 0.000589590 4 1 -0.002730522 -0.000311127 0.000482784 5 6 -0.001707801 -0.002107804 0.008364131 6 1 0.000676983 0.000911306 -0.002506122 7 1 0.000228461 0.000731695 -0.002627221 8 1 0.000702252 0.000422689 -0.002667082 9 6 -0.003240778 0.007948182 -0.001702518 10 1 0.001155893 -0.002585436 0.000253380 11 1 0.000752580 -0.002593315 0.000631854 12 1 0.001186238 -0.002409459 0.000811454 13 6 -0.003786256 -0.005922602 -0.005322549 14 1 0.001308391 0.001613926 0.001854124 15 1 0.000971161 0.001971178 0.001823291 16 1 0.001286102 0.002032970 0.001506106 17 15 0.000019644 -0.000042261 -0.000385842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008615286 RMS 0.002803949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835971 RMS 0.001492584 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= -8.71D-03 DEPred=-2.43D-03 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 8.4853D-01 7.8150D-01 Trust test= 3.59D+00 RLast= 2.60D-01 DXMaxT set to 7.81D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05006 0.05007 0.05007 0.05008 0.08607 Eigenvalues --- 0.08607 0.08608 0.08609 0.08610 0.08610 Eigenvalues --- 0.08611 0.08615 0.08640 0.08641 0.08645 Eigenvalues --- 0.15813 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16429 0.16435 0.27814 Eigenvalues --- 0.34793 0.34794 0.34794 0.34795 0.34797 Eigenvalues --- 0.34797 0.34798 0.34798 0.34799 0.34800 Eigenvalues --- 0.34801 0.34914 0.73604 0.73621 0.73628 RFO step: Lambda=-1.09195145D-03 EMin= 5.00631980D-02 Quartic linear search produced a step of 0.01945. Iteration 1 RMS(Cart)= 0.00994703 RMS(Int)= 0.00013533 Iteration 2 RMS(Cart)= 0.00013372 RMS(Int)= 0.00006709 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06925 -0.00072 0.00005 -0.00201 -0.00196 2.06729 R2 2.06923 -0.00071 0.00005 -0.00197 -0.00192 2.06731 R3 2.06926 -0.00071 0.00005 -0.00199 -0.00194 2.06732 R4 3.42065 0.00045 0.00253 0.00530 0.00783 3.42848 R5 2.06924 -0.00072 0.00005 -0.00201 -0.00196 2.06729 R6 2.06926 -0.00069 0.00005 -0.00191 -0.00186 2.06740 R7 2.06929 -0.00072 0.00005 -0.00200 -0.00195 2.06733 R8 3.42060 0.00057 0.00253 0.00546 0.00799 3.42859 R9 2.06932 -0.00073 0.00005 -0.00205 -0.00200 2.06732 R10 2.06933 -0.00072 0.00005 -0.00201 -0.00196 2.06737 R11 2.06930 -0.00069 0.00005 -0.00193 -0.00188 2.06742 R12 3.42091 0.00038 0.00253 0.00521 0.00774 3.42865 R13 2.06933 -0.00071 0.00005 -0.00198 -0.00192 2.06740 R14 2.06942 -0.00079 0.00005 -0.00222 -0.00217 2.06725 R15 2.06935 -0.00075 0.00005 -0.00211 -0.00206 2.06729 R16 3.42086 0.00038 0.00253 0.00521 0.00774 3.42860 A1 1.88001 0.00274 0.00003 0.01651 0.01642 1.89642 A2 1.88003 0.00276 0.00002 0.01672 0.01662 1.89665 A3 1.94021 -0.00255 -0.00003 -0.01537 -0.01552 1.92469 A4 1.87964 0.00279 0.00002 0.01688 0.01678 1.89642 A5 1.94073 -0.00263 -0.00002 -0.01596 -0.01611 1.92462 A6 1.94044 -0.00263 -0.00002 -0.01590 -0.01604 1.92440 A7 1.88034 0.00272 0.00003 0.01642 0.01633 1.89667 A8 1.88006 0.00276 0.00003 0.01669 0.01659 1.89665 A9 1.93948 -0.00257 -0.00004 -0.01557 -0.01574 1.92374 A10 1.87983 0.00278 0.00002 0.01684 0.01674 1.89657 A11 1.94024 -0.00257 -0.00002 -0.01550 -0.01565 1.92459 A12 1.94113 -0.00265 -0.00001 -0.01602 -0.01615 1.92498 A13 1.87954 0.00281 0.00002 0.01709 0.01699 1.89653 A14 1.87942 0.00284 0.00002 0.01718 0.01707 1.89649 A15 1.94083 -0.00268 -0.00003 -0.01615 -0.01630 1.92453 A16 1.87970 0.00276 0.00002 0.01660 0.01650 1.89620 A17 1.94053 -0.00259 -0.00002 -0.01565 -0.01580 1.92473 A18 1.94096 -0.00266 -0.00002 -0.01612 -0.01626 1.92470 A19 1.87946 0.00280 0.00002 0.01693 0.01683 1.89629 A20 1.87957 0.00282 0.00002 0.01713 0.01703 1.89659 A21 1.94044 -0.00259 -0.00002 -0.01559 -0.01574 1.92470 A22 1.87972 0.00282 0.00002 0.01700 0.01689 1.89661 A23 1.94093 -0.00268 -0.00001 -0.01628 -0.01642 1.92451 A24 1.94087 -0.00268 -0.00002 -0.01623 -0.01638 1.92449 A25 1.91077 -0.00002 0.00000 -0.00027 -0.00026 1.91050 A26 1.91079 -0.00001 0.00000 -0.00006 -0.00006 1.91073 A27 1.91009 0.00006 -0.00001 0.00057 0.00056 1.91066 A28 1.91055 -0.00003 0.00000 -0.00043 -0.00042 1.91013 A29 1.91102 -0.00001 0.00001 -0.00008 -0.00008 1.91094 A30 1.91058 0.00002 0.00000 0.00026 0.00027 1.91084 D1 3.14135 0.00002 0.00000 0.00027 0.00027 -3.14157 D2 -1.04736 -0.00003 0.00000 -0.00045 -0.00045 -1.04781 D3 1.04673 0.00002 0.00000 0.00019 0.00019 1.04692 D4 -1.04728 0.00001 0.00000 0.00013 0.00013 -1.04715 D5 1.04719 -0.00005 0.00000 -0.00059 -0.00059 1.04660 D6 3.14129 0.00001 0.00000 0.00005 0.00004 3.14133 D7 1.04696 0.00001 0.00000 0.00011 0.00011 1.04707 D8 3.14143 -0.00005 0.00000 -0.00062 -0.00061 3.14082 D9 -1.04766 0.00001 0.00000 0.00002 0.00002 -1.04763 D10 1.04841 -0.00003 0.00001 -0.00034 -0.00033 1.04808 D11 -1.04621 0.00001 0.00000 0.00016 0.00016 -1.04605 D12 -3.14072 0.00001 0.00000 0.00015 0.00014 -3.14057 D13 -3.14061 -0.00004 0.00000 -0.00039 -0.00039 -3.14100 D14 1.04796 0.00001 0.00000 0.00010 0.00010 1.04806 D15 -1.04655 0.00001 -0.00001 0.00009 0.00008 -1.04647 D16 -1.04599 -0.00002 0.00000 -0.00025 -0.00025 -1.04624 D17 -3.14061 0.00002 0.00000 0.00024 0.00024 -3.14036 D18 1.04807 0.00002 -0.00001 0.00023 0.00023 1.04829 D19 1.04754 0.00003 0.00000 0.00027 0.00026 1.04781 D20 -3.14103 -0.00002 0.00000 -0.00036 -0.00036 -3.14139 D21 -1.04625 -0.00005 0.00001 -0.00056 -0.00055 -1.04680 D22 -3.14139 0.00005 -0.00001 0.00054 0.00053 -3.14085 D23 -1.04678 0.00000 0.00000 -0.00008 -0.00009 -1.04687 D24 1.04800 -0.00002 0.00001 -0.00028 -0.00028 1.04772 D25 -1.04684 0.00002 0.00000 0.00020 0.00020 -1.04664 D26 1.04777 -0.00003 0.00000 -0.00042 -0.00042 1.04735 D27 -3.14064 -0.00005 0.00001 -0.00062 -0.00061 -3.14125 D28 1.04701 0.00000 0.00001 0.00012 0.00013 1.04713 D29 -1.04746 0.00001 0.00001 0.00015 0.00015 -1.04730 D30 3.14123 0.00004 0.00000 0.00056 0.00056 -3.14139 D31 3.14116 0.00001 0.00001 0.00015 0.00016 3.14132 D32 1.04669 0.00001 0.00001 0.00018 0.00018 1.04688 D33 -1.04780 0.00004 0.00000 0.00059 0.00059 -1.04721 D34 -1.04724 -0.00002 0.00001 -0.00019 -0.00017 -1.04742 D35 3.14148 -0.00002 0.00001 -0.00016 -0.00014 3.14133 D36 1.04698 0.00001 0.00000 0.00025 0.00026 1.04724 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.024775 0.001800 NO RMS Displacement 0.010030 0.001200 NO Predicted change in Energy=-5.488121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795091 0.006067 -0.262969 2 1 0 2.025690 0.271680 -1.298838 3 1 0 2.272601 0.733948 0.399564 4 1 0 2.211997 -0.983551 -0.054076 5 6 0 -0.357311 -0.442872 1.722645 6 1 0 0.100594 0.282017 2.402062 7 1 0 -1.437534 -0.451223 1.895652 8 1 0 0.041326 -1.436015 1.949711 9 6 0 -0.668570 1.649608 -0.350946 10 1 0 -0.460604 1.930231 -1.387667 11 1 0 -1.751451 1.660801 -0.195718 12 1 0 -0.212691 2.391987 0.310837 13 6 0 -0.769321 -1.213106 -1.108794 14 1 0 -0.375191 -2.213729 -0.908049 15 1 0 -1.853100 -1.227829 -0.960773 16 1 0 -0.561845 -0.957880 -2.152137 17 15 0 -0.000041 -0.000229 -0.000210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093960 0.000000 3 H 1.093973 1.777420 0.000000 4 H 1.093979 1.777568 1.777433 0.000000 5 C 2.962608 3.913903 3.170471 3.170239 0.000000 6 H 3.170152 4.171661 2.988621 3.477399 1.093961 7 H 3.913901 4.766683 4.172291 4.171797 1.094021 8 H 3.170370 4.172168 3.477109 2.988594 1.093985 9 C 2.962870 3.171155 3.170518 3.913991 2.962285 10 H 3.171043 2.990040 3.477886 4.172695 3.913608 11 H 3.914157 4.172927 4.172098 4.766715 3.170044 12 H 3.170656 3.478089 2.988919 4.172113 3.170259 13 C 2.962771 3.170614 3.914007 3.170707 2.963116 14 H 3.170764 3.477672 4.172464 2.989339 3.171246 15 H 3.913915 4.172269 4.766602 4.172144 3.170847 16 H 3.170694 2.989193 4.172235 3.478034 3.914205 17 P 1.814272 2.421560 2.421515 2.421350 1.814333 6 7 8 9 10 6 H 0.000000 7 H 1.777619 0.000000 8 H 1.777574 1.777573 0.000000 9 C 3.168749 3.170488 3.913827 0.000000 10 H 4.170563 4.172037 4.766722 1.093979 0.000000 11 H 3.475568 2.988815 4.172191 1.094007 1.777532 12 H 2.987196 3.477890 4.171814 1.094033 1.777525 13 C 3.913854 3.170752 3.171953 2.963042 3.170748 14 H 4.172764 3.477893 2.990838 3.914309 4.172498 15 H 4.171956 2.989143 3.478952 3.170906 3.477733 16 H 4.766225 4.172304 4.173438 3.170911 2.989289 17 P 2.420888 2.421584 2.421855 1.814362 2.421535 11 12 13 14 15 11 H 0.000000 12 H 1.777361 0.000000 13 C 3.171376 3.914318 0.000000 14 H 4.172947 4.767044 1.094022 0.000000 15 H 2.989954 4.172649 1.093940 1.777356 0.000000 16 H 3.478538 4.172500 1.093961 1.777569 1.777515 17 P 2.421710 2.421707 1.814338 2.421672 2.421469 16 17 16 H 0.000000 17 P 2.421469 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441570 -1.633068 -0.655532 2 1 0 -0.985508 -1.528559 -1.598909 3 1 0 0.460219 -2.225715 -0.835318 4 1 0 -1.075924 -2.168479 0.057012 5 6 0 0.899926 -0.198867 1.562688 6 1 0 1.813912 -0.778013 1.401539 7 1 0 1.172310 0.779142 1.970350 8 1 0 0.278056 -0.722470 2.294754 9 6 0 1.051725 0.868116 -1.196595 10 1 0 0.521410 0.995608 -2.144910 11 1 0 1.326564 1.855387 -0.813697 12 1 0 1.966688 0.297428 -1.381162 13 6 0 -1.509914 0.963770 0.289500 14 1 0 -2.154314 0.451595 1.010131 15 1 0 -1.258501 1.951995 0.685614 16 1 0 -2.062945 1.091697 -0.645669 17 15 0 -0.000198 0.000045 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3121057 3.3114504 3.3108786 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7428557500 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.37D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-6060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.914853 0.383291 0.093032 -0.086466 Ang= 47.63 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826926273 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002523470 0.000026850 -0.000373910 2 1 -0.000751708 -0.000015152 0.000181883 3 1 -0.000760072 -0.000041707 0.000053328 4 1 -0.000756125 0.000084746 0.000093534 5 6 -0.000518473 -0.000651507 0.002386587 6 1 0.000068034 0.000116337 -0.000650579 7 1 0.000271574 0.000209012 -0.000738244 8 1 0.000086609 0.000256908 -0.000755609 9 6 -0.000981451 0.002457949 -0.000499409 10 1 0.000266300 -0.000702111 0.000215778 11 1 0.000352939 -0.000709079 0.000117589 12 1 0.000255639 -0.000812095 0.000103689 13 6 -0.001060360 -0.001716756 -0.001570207 14 1 0.000303249 0.000608898 0.000462652 15 1 0.000360482 0.000514216 0.000373187 16 1 0.000275963 0.000471724 0.000501977 17 15 0.000063931 -0.000098231 0.000097753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523470 RMS 0.000816221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787108 RMS 0.000411191 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= -6.87D-04 DEPred=-5.49D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.21D-02 DXNew= 1.3143D+00 2.4617D-01 Trust test= 1.25D+00 RLast= 8.21D-02 DXMaxT set to 7.81D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05006 0.05007 0.05007 0.05008 0.08639 Eigenvalues --- 0.08641 0.08646 0.08725 0.08726 0.08727 Eigenvalues --- 0.08727 0.08728 0.08728 0.08728 0.08731 Eigenvalues --- 0.11624 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16432 0.16434 0.28083 Eigenvalues --- 0.34672 0.34793 0.34794 0.34794 0.34795 Eigenvalues --- 0.34797 0.34798 0.34798 0.34799 0.34799 Eigenvalues --- 0.34801 0.34802 0.73605 0.73621 0.73628 RFO step: Lambda=-3.44545955D-06 EMin= 5.00624539D-02 Quartic linear search produced a step of 0.40193. Iteration 1 RMS(Cart)= 0.00382249 RMS(Int)= 0.00004376 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00003928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06729 -0.00033 -0.00079 -0.00052 -0.00131 2.06597 R2 2.06731 -0.00033 -0.00077 -0.00057 -0.00134 2.06597 R3 2.06732 -0.00035 -0.00078 -0.00061 -0.00139 2.06593 R4 3.42848 0.00026 0.00315 0.00085 0.00399 3.43247 R5 2.06729 -0.00029 -0.00079 -0.00036 -0.00115 2.06614 R6 2.06740 -0.00039 -0.00075 -0.00083 -0.00158 2.06582 R7 2.06733 -0.00036 -0.00078 -0.00067 -0.00145 2.06588 R8 3.42859 0.00027 0.00321 0.00079 0.00401 3.43260 R9 2.06732 -0.00033 -0.00080 -0.00052 -0.00132 2.06600 R10 2.06737 -0.00034 -0.00079 -0.00057 -0.00136 2.06601 R11 2.06742 -0.00039 -0.00076 -0.00079 -0.00155 2.06588 R12 3.42865 0.00026 0.00311 0.00089 0.00400 3.43265 R13 2.06740 -0.00036 -0.00077 -0.00066 -0.00144 2.06597 R14 2.06725 -0.00031 -0.00087 -0.00036 -0.00123 2.06602 R15 2.06729 -0.00033 -0.00083 -0.00049 -0.00131 2.06597 R16 3.42860 0.00027 0.00311 0.00091 0.00402 3.43262 A1 1.89642 0.00071 0.00660 -0.00005 0.00647 1.90290 A2 1.89665 0.00072 0.00668 -0.00005 0.00656 1.90321 A3 1.92469 -0.00072 -0.00624 -0.00038 -0.00668 1.91800 A4 1.89642 0.00071 0.00675 -0.00007 0.00661 1.90303 A5 1.92462 -0.00068 -0.00647 0.00028 -0.00627 1.91835 A6 1.92440 -0.00068 -0.00645 0.00026 -0.00626 1.91814 A7 1.89667 0.00066 0.00657 -0.00046 0.00604 1.90271 A8 1.89665 0.00069 0.00667 -0.00008 0.00653 1.90318 A9 1.92374 -0.00055 -0.00633 0.00128 -0.00511 1.91863 A10 1.89657 0.00074 0.00673 0.00002 0.00667 1.90324 A11 1.92459 -0.00074 -0.00629 -0.00057 -0.00693 1.91766 A12 1.92498 -0.00074 -0.00649 -0.00021 -0.00677 1.91820 A13 1.89653 0.00073 0.00683 -0.00002 0.00674 1.90327 A14 1.89649 0.00076 0.00686 0.00020 0.00698 1.90347 A15 1.92453 -0.00070 -0.00655 0.00016 -0.00647 1.91806 A16 1.89620 0.00078 0.00663 0.00054 0.00709 1.90329 A17 1.92473 -0.00072 -0.00635 -0.00022 -0.00664 1.91809 A18 1.92470 -0.00079 -0.00654 -0.00064 -0.00725 1.91745 A19 1.89629 0.00074 0.00676 0.00011 0.00680 1.90309 A20 1.89659 0.00073 0.00684 -0.00002 0.00675 1.90335 A21 1.92470 -0.00078 -0.00633 -0.00072 -0.00712 1.91758 A22 1.89661 0.00066 0.00679 -0.00065 0.00607 1.90268 A23 1.92451 -0.00065 -0.00660 0.00062 -0.00606 1.91845 A24 1.92449 -0.00065 -0.00658 0.00064 -0.00602 1.91847 A25 1.91050 0.00005 -0.00011 0.00071 0.00060 1.91111 A26 1.91073 -0.00003 -0.00002 -0.00032 -0.00034 1.91039 A27 1.91066 0.00000 0.00023 -0.00019 0.00003 1.91069 A28 1.91013 0.00000 -0.00017 0.00016 -0.00001 1.91012 A29 1.91094 -0.00002 -0.00003 -0.00013 -0.00016 1.91077 A30 1.91084 0.00000 0.00011 -0.00023 -0.00012 1.91072 D1 -3.14157 -0.00001 0.00011 -0.00023 -0.00012 3.14150 D2 -1.04781 0.00000 -0.00018 0.00021 0.00003 -1.04778 D3 1.04692 -0.00001 0.00007 -0.00038 -0.00031 1.04661 D4 -1.04715 -0.00002 0.00005 -0.00036 -0.00030 -1.04746 D5 1.04660 -0.00001 -0.00024 0.00008 -0.00016 1.04645 D6 3.14133 -0.00002 0.00002 -0.00051 -0.00050 3.14083 D7 1.04707 0.00000 0.00004 -0.00009 -0.00005 1.04702 D8 3.14082 0.00001 -0.00025 0.00034 0.00010 3.14092 D9 -1.04763 0.00000 0.00001 -0.00025 -0.00024 -1.04787 D10 1.04808 0.00000 -0.00013 0.00005 -0.00009 1.04799 D11 -1.04605 0.00001 0.00007 -0.00010 -0.00003 -1.04608 D12 -3.14057 0.00002 0.00006 0.00017 0.00023 -3.14035 D13 -3.14100 -0.00001 -0.00016 -0.00007 -0.00023 -3.14123 D14 1.04806 0.00000 0.00004 -0.00021 -0.00017 1.04789 D15 -1.04647 0.00001 0.00003 0.00005 0.00008 -1.04639 D16 -1.04624 -0.00004 -0.00010 -0.00054 -0.00064 -1.04688 D17 -3.14036 -0.00003 0.00010 -0.00069 -0.00059 -3.14095 D18 1.04829 -0.00002 0.00009 -0.00042 -0.00033 1.04796 D19 1.04781 -0.00002 0.00011 -0.00049 -0.00038 1.04743 D20 -3.14139 0.00002 -0.00014 0.00029 0.00014 -3.14125 D21 -1.04680 -0.00001 -0.00022 0.00008 -0.00014 -1.04694 D22 -3.14085 -0.00002 0.00021 -0.00055 -0.00034 -3.14119 D23 -1.04687 0.00002 -0.00003 0.00022 0.00019 -1.04668 D24 1.04772 -0.00001 -0.00011 0.00002 -0.00009 1.04763 D25 -1.04664 -0.00002 0.00008 -0.00043 -0.00035 -1.04699 D26 1.04735 0.00002 -0.00017 0.00035 0.00018 1.04753 D27 -3.14125 -0.00001 -0.00025 0.00014 -0.00010 -3.14135 D28 1.04713 0.00004 0.00005 0.00059 0.00064 1.04778 D29 -1.04730 -0.00001 0.00006 -0.00008 -0.00002 -1.04732 D30 -3.14139 0.00000 0.00022 -0.00006 0.00017 -3.14122 D31 3.14132 0.00004 0.00006 0.00066 0.00073 -3.14114 D32 1.04688 -0.00001 0.00007 -0.00001 0.00007 1.04694 D33 -1.04721 0.00000 0.00024 0.00002 0.00025 -1.04696 D34 -1.04742 0.00004 -0.00007 0.00066 0.00060 -1.04682 D35 3.14133 -0.00001 -0.00006 -0.00001 -0.00007 3.14127 D36 1.04724 0.00000 0.00010 0.00002 0.00012 1.04736 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.010365 0.001800 NO RMS Displacement 0.003835 0.001200 NO Predicted change in Energy=-5.580722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797285 0.006408 -0.263641 2 1 0 2.020205 0.272384 -1.300363 3 1 0 2.268377 0.735794 0.400660 4 1 0 2.207929 -0.984731 -0.053417 5 6 0 -0.357981 -0.443375 1.724783 6 1 0 0.101554 0.283923 2.399531 7 1 0 -1.438563 -0.449595 1.890197 8 1 0 0.042343 -1.436598 1.944713 9 6 0 -0.669081 1.651493 -0.351350 10 1 0 -0.457846 1.925664 -1.388399 11 1 0 -1.751039 1.655716 -0.194438 12 1 0 -0.209255 2.387642 0.313303 13 6 0 -0.770224 -1.214496 -1.109833 14 1 0 -0.372080 -2.211556 -0.903496 15 1 0 -1.852793 -1.224191 -0.957415 16 1 0 -0.559336 -0.954316 -2.150535 17 15 0 0.000146 -0.000262 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093266 0.000000 3 H 1.093264 1.780398 0.000000 4 H 1.093243 1.780577 1.780462 0.000000 5 C 2.966699 3.914024 3.168832 3.168431 0.000000 6 H 3.169385 4.167802 2.982414 3.473219 1.093352 7 H 3.913779 4.760673 4.167166 4.166643 1.093187 8 H 3.168425 4.166903 3.472552 2.981018 1.093216 9 C 2.965967 3.167779 3.167441 3.913519 2.965734 10 H 3.167687 2.980238 3.471140 4.166405 3.913338 11 H 3.913516 4.166409 4.166066 4.760807 3.167049 12 H 3.166914 3.471128 2.979077 4.165353 3.166868 13 C 2.966269 3.167587 3.913862 3.168312 2.966415 14 H 3.167795 3.471382 4.166498 2.980634 3.167730 15 H 3.913919 4.166229 4.761297 4.167015 3.168331 16 H 3.168126 2.980204 4.166657 3.472260 3.914038 17 P 1.816385 2.417830 2.418095 2.417920 1.816453 6 7 8 9 10 6 H 0.000000 7 H 1.780289 0.000000 8 H 1.780606 1.780514 0.000000 9 C 3.167250 3.167208 3.913354 0.000000 10 H 4.166132 4.165675 4.760738 1.093279 0.000000 11 H 3.470244 2.979207 4.165884 1.093286 1.780664 12 H 2.979024 3.470980 4.165287 1.093215 1.780733 13 C 3.914191 3.167322 3.168571 2.966382 3.167931 14 H 4.166741 3.470824 2.980705 3.913595 4.166422 15 H 4.166889 2.980014 3.472608 3.168288 3.471773 16 H 4.761629 4.165969 4.167214 3.168493 2.980844 17 P 2.418434 2.417572 2.418011 1.816481 2.417970 11 12 13 14 15 11 H 0.000000 12 H 1.780622 0.000000 13 C 3.168291 3.913490 0.000000 14 H 4.166544 4.760225 1.093262 0.000000 15 H 2.980999 4.166687 1.093288 1.780536 0.000000 16 H 3.472569 4.166742 1.093265 1.780681 1.780280 17 P 2.417999 2.417457 1.816466 2.417575 2.418267 16 17 16 H 0.000000 17 P 2.418266 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170924 -1.135664 0.799292 2 1 0 -2.046870 -1.277031 0.160571 3 1 0 -0.693277 -2.104359 0.968738 4 1 0 -1.492375 -0.723770 1.759600 5 6 0 1.450203 0.227324 1.069954 6 1 0 1.941822 -0.734256 1.240526 7 1 0 2.159098 0.910501 0.594775 8 1 0 1.141471 0.645659 2.031620 9 6 0 0.526694 -0.696114 -1.592747 10 1 0 -0.341029 -0.835708 -2.243000 11 1 0 1.232370 -0.018009 -2.080055 12 1 0 1.012494 -1.662397 -1.433327 13 6 0 -0.805850 1.604321 -0.276789 14 1 0 -1.125332 2.029494 0.678397 15 1 0 -0.107232 2.293831 -0.758233 16 1 0 -1.680118 1.475851 -0.920514 17 15 0 -0.000118 0.000066 0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3097618 3.3093669 3.3083606 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6863860834 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-6060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883241 0.358530 -0.181486 0.241672 Ang= 55.93 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826988740 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118868 -0.000044834 0.000030559 2 1 0.000073641 0.000009315 0.000002173 3 1 0.000027108 -0.000017914 0.000000422 4 1 0.000077075 -0.000000834 -0.000027825 5 6 0.000068245 0.000061328 -0.000151902 6 1 0.000002238 -0.000105553 0.000038457 7 1 -0.000044411 -0.000039076 0.000082590 8 1 0.000009046 0.000000838 0.000124352 9 6 0.000097000 -0.000326146 0.000060668 10 1 -0.000032352 0.000122199 0.000026733 11 1 0.000016594 0.000069432 -0.000013550 12 1 -0.000050643 0.000143287 -0.000076975 13 6 0.000064487 0.000132160 0.000201619 14 1 -0.000034513 -0.000049169 -0.000125920 15 1 -0.000001750 -0.000031715 -0.000027969 16 1 0.000018936 -0.000094499 -0.000042046 17 15 -0.000171833 0.000171180 -0.000101385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326146 RMS 0.000092301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197356 RMS 0.000059243 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.25D-05 DEPred=-5.58D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.3143D+00 1.0047D-01 Trust test= 1.12D+00 RLast= 3.35D-02 DXMaxT set to 7.81D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05006 0.05006 0.05007 0.05008 0.08636 Eigenvalues --- 0.08643 0.08650 0.08769 0.08774 0.08775 Eigenvalues --- 0.08775 0.08776 0.08776 0.08778 0.08778 Eigenvalues --- 0.11767 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16112 0.16434 0.16444 0.27619 Eigenvalues --- 0.34588 0.34793 0.34794 0.34794 0.34796 Eigenvalues --- 0.34798 0.34798 0.34798 0.34799 0.34800 Eigenvalues --- 0.34801 0.34821 0.73606 0.73621 0.73632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.37844020D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89539 0.10461 Iteration 1 RMS(Cart)= 0.00060482 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 0.00001 0.00014 -0.00007 0.00007 2.06604 R2 2.06597 0.00000 0.00014 -0.00011 0.00003 2.06600 R3 2.06593 0.00003 0.00015 -0.00004 0.00010 2.06603 R4 3.43247 0.00006 -0.00042 0.00028 -0.00014 3.43233 R5 2.06614 -0.00004 0.00012 -0.00021 -0.00009 2.06605 R6 2.06582 0.00006 0.00016 0.00002 0.00019 2.06601 R7 2.06588 0.00003 0.00015 -0.00005 0.00010 2.06598 R8 3.43260 0.00010 -0.00042 0.00033 -0.00009 3.43251 R9 2.06600 0.00000 0.00014 -0.00010 0.00004 2.06603 R10 2.06601 -0.00002 0.00014 -0.00016 -0.00002 2.06599 R11 2.06588 0.00003 0.00016 -0.00005 0.00011 2.06599 R12 3.43265 0.00000 -0.00042 0.00021 -0.00021 3.43244 R13 2.06597 0.00001 0.00015 -0.00009 0.00006 2.06603 R14 2.06602 0.00000 0.00013 -0.00010 0.00003 2.06604 R15 2.06597 0.00002 0.00014 -0.00005 0.00008 2.06606 R16 3.43262 0.00001 -0.00042 0.00022 -0.00020 3.43242 A1 1.90290 -0.00005 -0.00068 0.00022 -0.00046 1.90244 A2 1.90321 -0.00008 -0.00069 0.00011 -0.00058 1.90263 A3 1.91800 0.00008 0.00070 -0.00005 0.00066 1.91866 A4 1.90303 -0.00005 -0.00069 0.00020 -0.00049 1.90254 A5 1.91835 0.00001 0.00066 -0.00047 0.00019 1.91853 A6 1.91814 0.00009 0.00065 0.00001 0.00066 1.91880 A7 1.90271 -0.00006 -0.00063 0.00019 -0.00044 1.90227 A8 1.90318 -0.00013 -0.00068 -0.00033 -0.00101 1.90216 A9 1.91863 0.00007 0.00054 -0.00005 0.00049 1.91912 A10 1.90324 -0.00009 -0.00070 0.00005 -0.00065 1.90259 A11 1.91766 0.00009 0.00072 0.00001 0.00074 1.91840 A12 1.91820 0.00012 0.00071 0.00013 0.00084 1.91904 A13 1.90327 -0.00009 -0.00071 0.00001 -0.00069 1.90258 A14 1.90347 -0.00017 -0.00073 -0.00043 -0.00115 1.90232 A15 1.91806 0.00012 0.00068 0.00016 0.00084 1.91890 A16 1.90329 -0.00011 -0.00074 -0.00004 -0.00078 1.90251 A17 1.91809 0.00004 0.00069 -0.00026 0.00043 1.91852 A18 1.91745 0.00020 0.00076 0.00054 0.00130 1.91876 A19 1.90309 -0.00008 -0.00071 0.00017 -0.00054 1.90255 A20 1.90335 -0.00014 -0.00071 -0.00035 -0.00106 1.90229 A21 1.91758 0.00016 0.00074 0.00029 0.00104 1.91862 A22 1.90268 -0.00004 -0.00063 0.00027 -0.00036 1.90232 A23 1.91845 0.00003 0.00063 -0.00028 0.00035 1.91881 A24 1.91847 0.00007 0.00063 -0.00010 0.00053 1.91900 A25 1.91111 -0.00005 -0.00006 -0.00031 -0.00038 1.91073 A26 1.91039 0.00002 0.00004 0.00012 0.00015 1.91054 A27 1.91069 0.00000 0.00000 -0.00011 -0.00011 1.91058 A28 1.91012 0.00003 0.00000 0.00028 0.00028 1.91040 A29 1.91077 0.00001 0.00002 -0.00001 0.00001 1.91079 A30 1.91072 -0.00001 0.00001 0.00003 0.00004 1.91076 D1 3.14150 0.00000 0.00001 0.00004 0.00005 3.14155 D2 -1.04778 0.00002 0.00000 0.00026 0.00026 -1.04752 D3 1.04661 0.00002 0.00003 0.00030 0.00033 1.04694 D4 -1.04746 -0.00001 0.00003 -0.00002 0.00001 -1.04745 D5 1.04645 0.00002 0.00002 0.00020 0.00022 1.04667 D6 3.14083 0.00002 0.00005 0.00024 0.00029 3.14113 D7 1.04702 -0.00001 0.00001 -0.00007 -0.00007 1.04695 D8 3.14092 0.00001 -0.00001 0.00015 0.00014 3.14107 D9 -1.04787 0.00001 0.00003 0.00019 0.00022 -1.04766 D10 1.04799 -0.00001 0.00001 -0.00006 -0.00005 1.04795 D11 -1.04608 -0.00002 0.00000 -0.00018 -0.00018 -1.04625 D12 -3.14035 -0.00003 -0.00002 -0.00038 -0.00041 -3.14076 D13 -3.14123 0.00002 0.00002 0.00016 0.00018 -3.14105 D14 1.04789 0.00000 0.00002 0.00003 0.00005 1.04793 D15 -1.04639 -0.00001 -0.00001 -0.00017 -0.00018 -1.04657 D16 -1.04688 0.00003 0.00007 0.00030 0.00037 -1.04651 D17 -3.14095 0.00002 0.00006 0.00018 0.00024 -3.14071 D18 1.04796 0.00000 0.00003 -0.00002 0.00001 1.04797 D19 1.04743 0.00001 0.00004 0.00007 0.00011 1.04754 D20 -3.14125 -0.00001 -0.00002 -0.00007 -0.00008 -3.14133 D21 -1.04694 0.00001 0.00001 0.00011 0.00013 -1.04681 D22 -3.14119 0.00001 0.00004 0.00002 0.00006 -3.14113 D23 -1.04668 -0.00002 -0.00002 -0.00012 -0.00013 -1.04681 D24 1.04763 0.00000 0.00001 0.00007 0.00008 1.04770 D25 -1.04699 0.00002 0.00004 0.00015 0.00019 -1.04680 D26 1.04753 -0.00001 -0.00002 0.00002 0.00000 1.04752 D27 -3.14135 0.00002 0.00001 0.00020 0.00021 -3.14114 D28 1.04778 -0.00004 -0.00007 -0.00028 -0.00035 1.04743 D29 -1.04732 0.00002 0.00000 0.00017 0.00017 -1.04715 D30 -3.14122 -0.00002 -0.00002 -0.00019 -0.00021 -3.14143 D31 -3.14114 -0.00002 -0.00008 -0.00006 -0.00014 -3.14128 D32 1.04694 0.00004 -0.00001 0.00039 0.00039 1.04733 D33 -1.04696 0.00000 -0.00003 0.00003 0.00001 -1.04695 D34 -1.04682 -0.00001 -0.00006 0.00004 -0.00003 -1.04685 D35 3.14127 0.00005 0.00001 0.00049 0.00050 -3.14142 D36 1.04736 0.00001 -0.00001 0.00013 0.00012 1.04748 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002170 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-9.801214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797101 0.006221 -0.263455 2 1 0 2.020907 0.272291 -1.300001 3 1 0 2.268448 0.735379 0.400942 4 1 0 2.208217 -0.984819 -0.053405 5 6 0 -0.357740 -0.443452 1.724721 6 1 0 0.101860 0.283372 2.399861 7 1 0 -1.438266 -0.449974 1.891137 8 1 0 0.042570 -1.436577 1.945388 9 6 0 -0.669122 1.651519 -0.351504 10 1 0 -0.458318 1.926398 -1.388473 11 1 0 -1.751092 1.656245 -0.194745 12 1 0 -0.209943 2.388791 0.312446 13 6 0 -0.770197 -1.214380 -1.109797 14 1 0 -0.372561 -2.211851 -0.904300 15 1 0 -1.852831 -1.224342 -0.957764 16 1 0 -0.559396 -0.954789 -2.150711 17 15 0 0.000003 -0.000130 -0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093303 0.000000 3 H 1.093281 1.780150 0.000000 4 H 1.093296 1.780284 1.780207 0.000000 5 C 2.966208 3.913974 3.168422 3.168429 0.000000 6 H 3.169212 4.167954 2.982296 3.473264 1.093307 7 H 3.913819 4.761398 4.167190 4.167031 1.093286 8 H 3.168443 4.167325 3.472353 2.981490 1.093270 9 C 2.965976 3.168307 3.167776 3.913850 2.965902 10 H 3.168543 2.981687 3.472145 4.167494 3.913858 11 H 3.913691 4.167121 4.166478 4.761441 3.167729 12 H 3.168048 3.472211 2.980608 4.166843 3.168274 13 C 2.966004 3.168064 3.913727 3.168535 2.966302 14 H 3.168274 3.472208 4.167103 2.981619 3.168471 15 H 3.913867 4.166879 4.761463 4.167415 3.168725 16 H 3.168336 2.981173 4.167049 3.472647 3.914218 17 P 1.816311 2.418295 2.418183 2.418403 1.816408 6 7 8 9 10 6 H 0.000000 7 H 1.780052 0.000000 8 H 1.779968 1.780227 0.000000 9 C 3.168004 3.168169 3.913893 0.000000 10 H 4.167110 4.166927 4.761840 1.093298 0.000000 11 H 3.471338 2.980758 4.166887 1.093277 1.780234 12 H 2.981159 3.472697 4.166977 1.093273 1.780063 13 C 3.914262 3.168003 3.169246 2.966243 3.168503 14 H 4.167577 3.471946 2.982299 3.913969 4.167359 15 H 4.167453 2.981233 3.473598 3.168484 3.472368 16 H 4.762143 4.166988 4.168034 3.168915 2.982023 17 P 2.418740 2.418171 2.418658 1.816368 2.418532 11 12 13 14 15 11 H 0.000000 12 H 1.780170 0.000000 13 C 3.168591 3.914013 0.000000 14 H 4.167251 4.761598 1.093294 0.000000 15 H 2.981666 4.167402 1.093303 1.780233 0.000000 16 H 3.473247 4.167587 1.093310 1.780071 1.780100 17 P 2.418226 2.418402 1.816359 2.418303 2.418452 16 17 16 H 0.000000 17 P 2.418607 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588285 -1.259094 1.169455 2 1 0 -1.348047 -1.884375 0.692906 3 1 0 0.245331 -1.891338 1.486652 4 1 0 -1.024046 -0.776861 2.048579 5 6 0 1.260765 1.031269 0.803890 6 1 0 2.104446 0.411402 1.118991 7 1 0 1.619626 1.792497 0.106019 8 1 0 0.834899 1.525051 1.681419 9 6 0 0.721666 -0.814562 -1.454175 10 1 0 -0.031083 -1.437581 -1.944599 11 1 0 1.078814 -0.062973 -2.163270 12 1 0 1.561735 -1.444612 -1.149925 13 6 0 -1.394103 1.042290 -0.519175 14 1 0 -1.834196 1.536592 0.351040 15 1 0 -1.048461 1.803255 -1.223998 16 1 0 -2.158168 0.428852 -1.004174 17 15 0 -0.000074 0.000045 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093680 3.3089149 3.3086695 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6792681100 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-6060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970635 0.121328 -0.039008 -0.204023 Ang= 27.84 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826985675 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033237 0.000011313 0.000037862 2 1 0.000027946 -0.000003715 -0.000010821 3 1 0.000053034 -0.000039335 0.000053602 4 1 -0.000005423 0.000042380 0.000021422 5 6 -0.000073321 0.000011895 0.000085123 6 1 -0.000008810 0.000029588 -0.000021243 7 1 -0.000003053 -0.000033391 -0.000030130 8 1 -0.000014779 -0.000064659 -0.000051837 9 6 0.000031553 -0.000021066 -0.000044385 10 1 -0.000007900 -0.000041405 -0.000017670 11 1 0.000000792 0.000029742 -0.000001017 12 1 -0.000035829 -0.000022605 0.000042498 13 6 0.000030324 0.000003972 -0.000028735 14 1 -0.000059317 -0.000014197 0.000054711 15 1 -0.000012699 -0.000070850 0.000022287 16 1 -0.000017387 0.000082859 -0.000004547 17 15 0.000128106 0.000099475 -0.000107122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128106 RMS 0.000045480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073037 RMS 0.000033255 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= 3.06D-06 DEPred=-9.80D-07 R=-3.13D+00 Trust test=-3.13D+00 RLast= 3.86D-03 DXMaxT set to 3.91D-01 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.04883 0.05006 0.05007 0.05031 0.07250 Eigenvalues --- 0.08645 0.08690 0.08727 0.08770 0.08770 Eigenvalues --- 0.08770 0.08771 0.08771 0.08772 0.08991 Eigenvalues --- 0.11596 0.15277 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16212 0.16414 0.22354 0.28692 Eigenvalues --- 0.34580 0.34656 0.34794 0.34794 0.34796 Eigenvalues --- 0.34797 0.34798 0.34798 0.34798 0.34800 Eigenvalues --- 0.34801 0.36006 0.73299 0.73621 0.73710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.10548948D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46970 0.46593 0.06438 Iteration 1 RMS(Cart)= 0.00026931 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 0.00003 0.00005 -0.00001 0.00004 2.06608 R2 2.06600 0.00002 0.00007 -0.00004 0.00003 2.06603 R3 2.06603 -0.00004 0.00004 -0.00008 -0.00005 2.06598 R4 3.43233 0.00003 -0.00018 0.00019 0.00001 3.43234 R5 2.06605 0.00001 0.00012 -0.00012 0.00000 2.06605 R6 2.06601 -0.00001 0.00000 0.00000 0.00000 2.06602 R7 2.06598 0.00004 0.00004 0.00003 0.00007 2.06605 R8 3.43251 0.00002 -0.00021 0.00022 0.00001 3.43252 R9 2.06603 0.00000 0.00007 -0.00006 0.00001 2.06604 R10 2.06599 0.00000 0.00010 -0.00010 0.00000 2.06599 R11 2.06599 -0.00001 0.00004 -0.00004 0.00000 2.06599 R12 3.43244 -0.00004 -0.00014 0.00010 -0.00004 3.43239 R13 2.06603 0.00000 0.00006 -0.00005 0.00001 2.06603 R14 2.06604 0.00002 0.00007 -0.00003 0.00003 2.06608 R15 2.06606 0.00001 0.00004 -0.00002 0.00002 2.06608 R16 3.43242 0.00000 -0.00015 0.00013 -0.00002 3.43240 A1 1.90244 -0.00001 -0.00017 0.00014 -0.00003 1.90241 A2 1.90263 -0.00001 -0.00012 0.00002 -0.00010 1.90253 A3 1.91866 0.00002 0.00008 0.00007 0.00016 1.91882 A4 1.90254 -0.00005 -0.00016 -0.00008 -0.00025 1.90229 A5 1.91853 0.00006 0.00031 -0.00011 0.00020 1.91873 A6 1.91880 -0.00001 0.00005 -0.00004 0.00001 1.91881 A7 1.90227 0.00003 -0.00015 0.00022 0.00007 1.90234 A8 1.90216 0.00006 0.00012 -0.00003 0.00009 1.90225 A9 1.91912 -0.00003 0.00007 -0.00008 -0.00001 1.91910 A10 1.90259 0.00001 -0.00009 0.00000 -0.00009 1.90251 A11 1.91840 0.00000 0.00005 0.00001 0.00007 1.91847 A12 1.91904 -0.00007 -0.00001 -0.00011 -0.00012 1.91892 A13 1.90258 0.00000 -0.00007 -0.00003 -0.00010 1.90248 A14 1.90232 0.00005 0.00016 -0.00010 0.00006 1.90238 A15 1.91890 -0.00004 -0.00003 0.00001 -0.00002 1.91888 A16 1.90251 -0.00003 -0.00005 -0.00015 -0.00019 1.90232 A17 1.91852 0.00004 0.00020 -0.00006 0.00013 1.91866 A18 1.91876 -0.00001 -0.00022 0.00034 0.00012 1.91888 A19 1.90255 -0.00006 -0.00015 -0.00017 -0.00032 1.90223 A20 1.90229 0.00007 0.00013 0.00004 0.00017 1.90245 A21 1.91862 0.00000 -0.00009 0.00022 0.00013 1.91875 A22 1.90232 0.00001 -0.00020 0.00020 0.00000 1.90232 A23 1.91881 0.00003 0.00020 -0.00011 0.00010 1.91890 A24 1.91900 -0.00006 0.00011 -0.00018 -0.00007 1.91893 A25 1.91073 -0.00002 0.00016 -0.00025 -0.00009 1.91064 A26 1.91054 0.00000 -0.00006 0.00016 0.00010 1.91065 A27 1.91058 0.00007 0.00006 0.00018 0.00023 1.91081 A28 1.91040 0.00005 -0.00015 0.00030 0.00015 1.91055 A29 1.91079 -0.00007 0.00000 -0.00029 -0.00029 1.91050 A30 1.91076 -0.00003 -0.00001 -0.00009 -0.00011 1.91065 D1 3.14155 -0.00004 -0.00002 -0.00012 -0.00014 3.14141 D2 -1.04752 0.00001 -0.00014 0.00019 0.00005 -1.04747 D3 1.04694 0.00001 -0.00016 0.00028 0.00013 1.04707 D4 -1.04745 0.00000 0.00001 0.00003 0.00005 -1.04740 D5 1.04667 0.00004 -0.00011 0.00035 0.00024 1.04691 D6 3.14113 0.00005 -0.00012 0.00044 0.00032 3.14144 D7 1.04695 -0.00003 0.00004 -0.00016 -0.00013 1.04683 D8 3.14107 0.00001 -0.00008 0.00015 0.00007 3.14113 D9 -1.04766 0.00002 -0.00010 0.00024 0.00014 -1.04752 D10 1.04795 -0.00001 0.00003 -0.00001 0.00002 1.04797 D11 -1.04625 -0.00002 0.00010 -0.00024 -0.00014 -1.04639 D12 -3.14076 0.00003 0.00020 -0.00013 0.00008 -3.14068 D13 -3.14105 0.00001 -0.00008 0.00022 0.00014 -3.14090 D14 1.04793 -0.00001 -0.00001 -0.00001 -0.00002 1.04791 D15 -1.04657 0.00005 0.00009 0.00011 0.00020 -1.04637 D16 -1.04651 -0.00002 -0.00015 0.00016 0.00000 -1.04651 D17 -3.14071 -0.00004 -0.00009 -0.00007 -0.00016 -3.14087 D18 1.04797 0.00002 0.00002 0.00004 0.00005 1.04803 D19 1.04754 0.00003 -0.00003 0.00018 0.00014 1.04768 D20 -3.14133 0.00004 0.00003 0.00015 0.00019 -3.14114 D21 -1.04681 -0.00004 -0.00006 -0.00008 -0.00014 -1.04695 D22 -3.14113 0.00002 -0.00001 0.00010 0.00009 -3.14104 D23 -1.04681 0.00003 0.00006 0.00007 0.00013 -1.04668 D24 1.04770 -0.00004 -0.00003 -0.00016 -0.00019 1.04751 D25 -1.04680 0.00001 -0.00008 0.00009 0.00001 -1.04679 D26 1.04752 0.00001 -0.00001 0.00006 0.00005 1.04758 D27 -3.14114 -0.00006 -0.00010 -0.00017 -0.00027 -3.14142 D28 1.04743 0.00001 0.00014 -0.00020 -0.00006 1.04737 D29 -1.04715 0.00003 -0.00009 0.00018 0.00009 -1.04706 D30 -3.14143 0.00003 0.00010 0.00005 0.00015 -3.14128 D31 -3.14128 -0.00004 0.00003 -0.00034 -0.00032 3.14159 D32 1.04733 -0.00002 -0.00021 0.00004 -0.00017 1.04716 D33 -1.04695 -0.00002 -0.00002 -0.00009 -0.00011 -1.04706 D34 -1.04685 -0.00004 -0.00002 -0.00027 -0.00030 -1.04715 D35 -3.14142 -0.00002 -0.00026 0.00011 -0.00015 -3.14157 D36 1.04748 -0.00002 -0.00007 -0.00002 -0.00009 1.04739 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.205226D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0017 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0127 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9309 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0073 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9238 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 109.9393 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.9922 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.9858 -DE/DX = 0.0001 ! ! A9 A(6,5,17) 109.9573 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0106 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9161 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9531 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 109.0098 -DE/DX = 0.0 ! ! A14 A(10,9,12) 108.9947 -DE/DX = 0.0001 ! ! A15 A(10,9,17) 109.945 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0059 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9234 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9366 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0083 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 108.9931 -DE/DX = 0.0001 ! ! A21 A(14,13,17) 109.9288 -DE/DX = 0.0 ! ! A22 A(15,13,16) 108.995 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9395 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9506 -DE/DX = -0.0001 ! ! A25 A(1,17,5) 109.477 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4661 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.468 -DE/DX = 0.0001 ! ! A28 A(5,17,9) 109.4577 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.48 -DE/DX = -0.0001 ! ! A30 A(9,17,13) 109.4786 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9975 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0186 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9852 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0143 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9695 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.9734 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.986 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9699 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0262 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.043 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9459 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.952 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9688 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0422 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9639 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9605 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9494 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0444 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0195 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9849 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9779 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9737 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.978 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0289 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9769 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0187 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9743 -DE/DX = -0.0001 ! ! D28 D(14,13,17,1) 60.0132 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9973 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9906 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.018 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0076 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9858 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9799 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9903 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797101 0.006221 -0.263455 2 1 0 2.020907 0.272291 -1.300001 3 1 0 2.268448 0.735379 0.400942 4 1 0 2.208217 -0.984819 -0.053405 5 6 0 -0.357740 -0.443452 1.724721 6 1 0 0.101860 0.283372 2.399861 7 1 0 -1.438266 -0.449974 1.891137 8 1 0 0.042570 -1.436577 1.945388 9 6 0 -0.669122 1.651519 -0.351504 10 1 0 -0.458318 1.926398 -1.388473 11 1 0 -1.751092 1.656245 -0.194745 12 1 0 -0.209943 2.388791 0.312446 13 6 0 -0.770197 -1.214380 -1.109797 14 1 0 -0.372561 -2.211851 -0.904300 15 1 0 -1.852831 -1.224342 -0.957764 16 1 0 -0.559396 -0.954789 -2.150711 17 15 0 0.000003 -0.000130 -0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093303 0.000000 3 H 1.093281 1.780150 0.000000 4 H 1.093296 1.780284 1.780207 0.000000 5 C 2.966208 3.913974 3.168422 3.168429 0.000000 6 H 3.169212 4.167954 2.982296 3.473264 1.093307 7 H 3.913819 4.761398 4.167190 4.167031 1.093286 8 H 3.168443 4.167325 3.472353 2.981490 1.093270 9 C 2.965976 3.168307 3.167776 3.913850 2.965902 10 H 3.168543 2.981687 3.472145 4.167494 3.913858 11 H 3.913691 4.167121 4.166478 4.761441 3.167729 12 H 3.168048 3.472211 2.980608 4.166843 3.168274 13 C 2.966004 3.168064 3.913727 3.168535 2.966302 14 H 3.168274 3.472208 4.167103 2.981619 3.168471 15 H 3.913867 4.166879 4.761463 4.167415 3.168725 16 H 3.168336 2.981173 4.167049 3.472647 3.914218 17 P 1.816311 2.418295 2.418183 2.418403 1.816408 6 7 8 9 10 6 H 0.000000 7 H 1.780052 0.000000 8 H 1.779968 1.780227 0.000000 9 C 3.168004 3.168169 3.913893 0.000000 10 H 4.167110 4.166927 4.761840 1.093298 0.000000 11 H 3.471338 2.980758 4.166887 1.093277 1.780234 12 H 2.981159 3.472697 4.166977 1.093273 1.780063 13 C 3.914262 3.168003 3.169246 2.966243 3.168503 14 H 4.167577 3.471946 2.982299 3.913969 4.167359 15 H 4.167453 2.981233 3.473598 3.168484 3.472368 16 H 4.762143 4.166988 4.168034 3.168915 2.982023 17 P 2.418740 2.418171 2.418658 1.816368 2.418532 11 12 13 14 15 11 H 0.000000 12 H 1.780170 0.000000 13 C 3.168591 3.914013 0.000000 14 H 4.167251 4.761598 1.093294 0.000000 15 H 2.981666 4.167402 1.093303 1.780233 0.000000 16 H 3.473247 4.167587 1.093310 1.780071 1.780100 17 P 2.418226 2.418402 1.816359 2.418303 2.418452 16 17 16 H 0.000000 17 P 2.418607 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588285 -1.259094 1.169455 2 1 0 -1.348047 -1.884375 0.692906 3 1 0 0.245331 -1.891338 1.486652 4 1 0 -1.024046 -0.776861 2.048579 5 6 0 1.260765 1.031269 0.803890 6 1 0 2.104446 0.411402 1.118991 7 1 0 1.619626 1.792497 0.106019 8 1 0 0.834899 1.525051 1.681419 9 6 0 0.721666 -0.814562 -1.454175 10 1 0 -0.031083 -1.437581 -1.944599 11 1 0 1.078814 -0.062973 -2.163270 12 1 0 1.561735 -1.444612 -1.149925 13 6 0 -1.394103 1.042290 -0.519175 14 1 0 -1.834196 1.536592 0.351040 15 1 0 -1.048461 1.803255 -1.223998 16 1 0 -2.158168 0.428852 -1.004174 17 15 0 -0.000074 0.000045 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093680 3.3089149 3.3086695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34287 -10.37611 -10.37611 -10.37610 -10.37609 Alpha occ. eigenvalues -- -6.80828 -4.96983 -4.96982 -4.96982 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89085 -0.89084 -0.73303 -0.63375 Alpha occ. eigenvalues -- -0.63374 -0.63373 -0.60225 -0.60224 -0.57876 Alpha occ. eigenvalues -- -0.57875 -0.57873 -0.53933 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11007 -0.11004 -0.11002 -0.10151 -0.05097 Alpha virt. eigenvalues -- -0.04131 -0.04128 -0.03823 -0.03821 -0.03819 Alpha virt. eigenvalues -- 0.00638 0.00640 0.00640 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02558 0.19718 0.19721 0.19724 0.24762 Alpha virt. eigenvalues -- 0.24763 0.29672 0.43580 0.43583 0.43586 Alpha virt. eigenvalues -- 0.46738 0.46744 0.46749 0.47410 0.56967 Alpha virt. eigenvalues -- 0.56968 0.57685 0.57690 0.57698 0.68546 Alpha virt. eigenvalues -- 0.68548 0.68551 0.69734 0.69736 0.69739 Alpha virt. eigenvalues -- 0.71110 0.71621 0.71624 0.71626 0.74108 Alpha virt. eigenvalues -- 0.74110 0.81610 0.81613 0.81617 1.09558 Alpha virt. eigenvalues -- 1.09561 1.09579 1.22822 1.22824 1.22825 Alpha virt. eigenvalues -- 1.23845 1.30719 1.30721 1.50564 1.50573 Alpha virt. eigenvalues -- 1.50580 1.75109 1.85235 1.85236 1.85238 Alpha virt. eigenvalues -- 1.85335 1.87443 1.87447 1.88016 1.88017 Alpha virt. eigenvalues -- 1.88019 1.93279 1.93279 1.93280 1.96528 Alpha virt. eigenvalues -- 1.96535 1.96542 2.14666 2.14674 2.14679 Alpha virt. eigenvalues -- 2.19092 2.19096 2.19100 2.19396 2.19397 Alpha virt. eigenvalues -- 2.41986 2.47521 2.47529 2.47538 2.61134 Alpha virt. eigenvalues -- 2.61136 2.65360 2.65366 2.65372 2.67385 Alpha virt. eigenvalues -- 2.67387 2.67397 2.95827 3.00646 3.00651 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22463 3.22466 3.24337 Alpha virt. eigenvalues -- 3.24339 3.25162 3.25164 3.25167 3.34970 Alpha virt. eigenvalues -- 4.26249 4.27339 4.27340 4.27346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135809 0.377498 0.377513 0.377532 -0.032262 -0.001791 2 H 0.377498 0.484080 -0.016371 -0.016359 0.001668 0.000006 3 H 0.377513 -0.016371 0.484062 -0.016355 -0.001796 0.000782 4 H 0.377532 -0.016359 -0.016355 0.484033 -0.001796 -0.000137 5 C -0.032262 0.001668 -0.001796 -0.001796 5.135798 0.377492 6 H -0.001791 0.000006 0.000782 -0.000137 0.377492 0.484035 7 H 0.001669 -0.000029 0.000006 0.000006 0.377507 -0.016374 8 H -0.001792 0.000006 -0.000137 0.000785 0.377516 -0.016384 9 C -0.032274 -0.001793 -0.001798 0.001668 -0.032284 -0.001797 10 H -0.001792 0.000784 -0.000137 0.000006 0.001668 0.000006 11 H 0.001669 0.000006 0.000006 -0.000029 -0.001796 -0.000138 12 H -0.001797 -0.000137 0.000786 0.000006 -0.001795 0.000785 13 C -0.032280 -0.001795 0.001669 -0.001792 -0.032250 0.001666 14 H -0.001794 -0.000137 0.000006 0.000784 -0.001794 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 16 H -0.001795 0.000785 0.000006 -0.000137 0.001666 -0.000029 17 P 0.345293 -0.021428 -0.021421 -0.021429 0.345362 -0.021383 7 8 9 10 11 12 1 C 0.001669 -0.001792 -0.032274 -0.001792 0.001669 -0.001797 2 H -0.000029 0.000006 -0.001793 0.000784 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001798 -0.000137 0.000006 0.000786 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377507 0.377516 -0.032284 0.001668 -0.001796 -0.001795 6 H -0.016374 -0.016384 -0.001797 0.000006 -0.000138 0.000785 7 H 0.484080 -0.016354 -0.001794 0.000006 0.000786 -0.000137 8 H -0.016354 0.484047 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135804 0.377526 0.377506 0.377506 10 H 0.000006 -0.000029 0.377526 0.484039 -0.016356 -0.016373 11 H 0.000786 0.000006 0.377506 -0.016356 0.484080 -0.016365 12 H -0.000137 0.000006 0.377506 -0.016373 -0.016365 0.484050 13 C -0.001799 -0.001790 -0.032265 -0.001793 -0.001794 0.001668 14 H -0.000137 0.000783 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001794 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001793 0.000784 -0.000137 0.000006 17 P -0.021426 -0.021433 0.345308 -0.021434 -0.021433 -0.021406 13 14 15 16 17 1 C -0.032280 -0.001794 0.001668 -0.001795 0.345293 2 H -0.001795 -0.000137 0.000006 0.000785 -0.021428 3 H 0.001669 0.000006 -0.000029 0.000006 -0.021421 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021429 5 C -0.032250 -0.001794 -0.001795 0.001666 0.345362 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021383 7 H -0.001799 -0.000137 0.000785 0.000006 -0.021426 8 H -0.001790 0.000783 -0.000137 0.000006 -0.021433 9 C -0.032265 0.001668 -0.001794 -0.001793 0.345308 10 H -0.001793 0.000006 -0.000137 0.000784 -0.021434 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021433 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021406 13 C 5.135809 0.377511 0.377503 0.377513 0.345321 14 H 0.377511 0.484072 -0.016357 -0.016378 -0.021426 15 H 0.377503 -0.016357 0.484057 -0.016372 -0.021416 16 H 0.377513 -0.016378 -0.016372 0.484042 -0.021407 17 P 0.345321 -0.021426 -0.021416 -0.021407 13.150058 Mulliken charges: 1 1 C -0.511073 2 H 0.193215 3 H 0.193212 4 H 0.193209 5 C -0.511111 6 H 0.193250 7 H 0.193202 8 H 0.193235 9 C -0.511061 10 H 0.193230 11 H 0.193200 12 H 0.193223 13 C -0.511099 14 H 0.193211 15 H 0.193218 16 H 0.193237 17 P 0.725701 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068563 5 C 0.068575 9 C 0.068593 13 C 0.068568 17 P 0.725701 Electronic spatial extent (au): = 603.1203 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2600 YY= -31.2641 ZZ= -31.2638 XY= -0.0001 XZ= 0.0014 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0026 YY= -0.0015 ZZ= -0.0011 XY= -0.0001 XZ= 0.0014 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2309 YYY= -0.1363 ZZZ= -0.4666 XYY= -0.2690 XXY= 1.2124 XXZ= -0.0363 XZZ= 0.5003 YZZ= -1.0727 YYZ= 0.5049 XYZ= 1.5206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.3367 YYYY= -245.8037 ZZZZ= -241.9202 XXXY= -1.9750 XXXZ= 5.4757 YYYX= 1.4326 YYYZ= -3.0674 ZZZX= -5.6445 ZZZY= 2.1666 XXYY= -74.7499 XXZZ= -78.5823 YYZZ= -75.0837 XXYZ= 0.9154 YYXZ= 0.1923 ZZXY= 0.5394 N-N= 2.626792681100D+02 E-N=-1.693575648758D+03 KE= 4.978542590109D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP71|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|FT 311|14-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||optimisat ion [PMe4]+||1,1|C,1.7971009061,0.00622055,-0.2634546118|H,2.020906941 4,0.2722912112,-1.3000010366|H,2.2684479707,0.7353790989,0.4009421145| H,2.2082173927,-0.9848185276,-0.0534046428|C,-0.3577397242,-0.44345216 46,1.7247213239|H,0.1018599928,0.2833724154,2.3998610317|H,-1.43826633 69,-0.4499738068,1.8911368222|H,0.0425704933,-1.4365772128,1.945388031 3|C,-0.6691218158,1.6515186393,-0.3515043754|H,-0.4583184863,1.9263978 772,-1.388473077|H,-1.7510917258,1.656245461,-0.1947445344|H,-0.209942 8951,2.3887905276,0.3124463961|C,-0.77019661,-1.2143800171,-1.10979744 91|H,-0.3725611387,-2.2118507406,-0.9043004946|H,-1.8528309712,-1.2243 4194,-0.9577644412|H,-0.5593955288,-0.9547886645,-2.1507110291|P,0.000 0025357,-0.0001297067,-0.0000460277||Version=EM64W-G09RevD.01|State=1- A|HF=-500.8269857|RMSD=7.049e-009|RMSF=4.548e-005|Dipole=-0.0001316,-0 .0001603,0.0000777|Quadrupole=-0.0017754,-0.0002449,0.0020204,-0.00001 81,0.0000485,0.0008275|PG=C01 [X(C4H12P1)]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 5 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 17:54:45 2013.