Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69728/Gau-1819.inp -scrdir=/home/scan-user-1/run/69728/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3661776.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ PCH34 Optimisation ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: P -0.66085 0.66085 0. C -2.48085 0.66087 0. H -2.8375 1.66968 0.00196 H -2.83752 0.15817 -0.87463 H -2.83752 0.15478 0.87267 C -0.05417 1.5188 -1.48602 H -0.41103 2.52753 -1.48615 H 1.01583 1.519 -1.4859 H -0.41064 1.01425 -2.35968 C -0.05417 1.5188 1.48602 H -0.41097 1.01449 2.35968 H 1.01583 1.51864 1.4861 H -0.41069 2.52765 1.48594 C -0.0542 -1.05507 0. H -0.41097 -1.5595 -0.87359 H 1.0158 -1.05508 -0.00012 H -0.41078 -1.55944 0.87371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4713 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.1111 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.1111 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9856 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9856 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0144 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0144 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9856 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9856 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9856 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0144 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9856 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9909 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9909 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0091 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9909 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0091 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9909 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0091 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9909 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9909 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9933 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9933 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0067 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0067 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9933 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9933 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9932 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0067 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9933 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 15 0 -0.660848 0.660848 0.000000 2 6 0 -2.480848 0.660870 0.000000 3 1 0 -2.837502 1.669679 0.001956 4 1 0 -2.837520 0.158167 -0.874628 5 1 0 -2.837521 0.154779 0.872672 6 6 0 -0.054171 1.518796 -1.486024 7 1 0 -0.411032 2.527533 -1.486151 8 1 0 1.015829 1.519002 -1.485897 9 1 0 -0.410636 1.014251 -2.359675 10 6 0 -0.054171 1.518796 1.486024 11 1 0 -0.410975 1.014490 2.359675 12 1 0 1.015829 1.518644 1.486104 13 1 0 -0.410694 2.527652 1.485944 14 6 0 -0.054202 -1.055072 0.000000 15 1 0 -0.410972 -1.559504 -0.873592 16 1 0 1.015798 -1.055085 -0.000119 17 1 0 -0.410778 -1.559436 0.873711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399076 1.070000 0.000000 4 H 2.399076 1.070000 1.747303 0.000000 5 H 2.399076 1.070000 1.747303 1.747303 0.000000 6 C 1.820000 2.972048 3.159712 3.157872 3.895000 7 H 2.399076 3.158672 2.972899 3.446114 4.133020 8 H 2.399076 3.895001 4.133349 4.132049 4.719350 9 H 2.399076 3.158911 3.449140 2.971197 4.132376 10 C 1.820000 2.972048 3.157872 3.895000 3.159713 11 H 2.399076 3.158716 3.446178 4.133053 2.972946 12 H 2.399076 3.895001 4.132029 4.719349 4.133369 13 H 2.399076 3.158867 2.971151 4.132342 3.449075 14 C 1.820000 2.972048 3.895000 3.159712 3.157873 15 H 2.399076 3.158736 4.133068 2.972967 3.446207 16 H 2.399076 3.895001 4.719349 4.133377 4.132021 17 H 2.399076 3.158848 4.132327 3.449047 2.971131 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.972048 3.158912 3.158673 3.895002 0.000000 11 H 3.895001 4.132757 4.132642 4.719350 1.070000 12 H 3.158867 3.447911 2.972001 4.132703 1.070000 13 H 3.158718 2.972095 3.447345 4.132696 1.070000 14 C 2.972047 3.895001 3.158911 3.158672 2.972047 15 H 3.158847 4.132687 3.447881 2.971979 3.895001 16 H 3.158736 4.132709 2.972114 3.447372 3.158847 17 H 3.895001 4.719350 4.132764 4.132633 3.158736 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 3.158867 3.158716 3.895001 0.000000 15 H 4.132731 4.132666 4.719350 1.070000 0.000000 16 H 3.447817 2.972026 4.132707 1.070000 1.747303 17 H 2.972068 3.447436 4.132690 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3161003 3.3161000 3.3160990 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7075032944 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822737779 A.U. after 11 cycles Convg = 0.3271D-08 -V/T = 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34212 -10.37087 -10.37086 -10.37086 -10.37085 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99534 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58543 -0.58543 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10832 -0.10831 -0.10831 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03508 -0.03508 -0.03368 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19817 0.19819 0.19819 0.24168 Alpha virt. eigenvalues -- 0.24169 0.30162 0.43604 0.43605 0.43605 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46169 0.47430 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56945 0.56946 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71661 0.73166 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83465 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10286 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23408 1.30543 1.30544 1.50023 1.50024 Alpha virt. eigenvalues -- 1.50024 1.75463 1.85851 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90160 1.90160 Alpha virt. eigenvalues -- 1.90160 1.96713 1.96713 1.96713 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49598 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69946 2.69946 2.69946 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03094 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28713 Alpha virt. eigenvalues -- 3.28713 3.29304 3.29304 3.29304 3.35081 Alpha virt. eigenvalues -- 4.26290 4.27592 4.27592 4.27593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.172643 0.345988 -0.022373 -0.022393 -0.022393 0.346011 2 C 0.345988 5.118082 0.381912 0.381932 0.381931 -0.031707 3 H -0.022373 0.381912 0.480441 -0.016516 -0.016516 -0.001802 4 H -0.022393 0.381932 -0.016516 0.480448 -0.016513 -0.001811 5 H -0.022393 0.381931 -0.016516 -0.016513 0.480447 0.001702 6 C 0.346011 -0.031707 -0.001802 -0.001811 0.001702 5.118088 7 H -0.022377 -0.001807 0.000797 -0.000153 0.000006 0.381920 8 H -0.022390 0.001703 0.000006 0.000006 -0.000031 0.381925 9 H -0.022389 -0.001807 -0.000151 0.000801 0.000006 0.381924 10 C 0.346010 -0.031707 -0.001813 0.001702 -0.001801 -0.031712 11 H -0.022393 -0.001805 -0.000153 0.000006 0.000797 0.001702 12 H -0.022389 0.001703 0.000006 -0.000031 0.000006 -0.001807 13 H -0.022374 -0.001809 0.000801 0.000006 -0.000151 -0.001808 14 C 0.346054 -0.031702 0.001702 -0.001802 -0.001813 -0.031700 15 H -0.022390 -0.001805 0.000006 0.000797 -0.000153 -0.001808 16 H -0.022388 0.001703 -0.000031 0.000006 0.000006 -0.001807 17 H -0.022386 -0.001809 0.000006 -0.000151 0.000801 0.001702 7 8 9 10 11 12 1 P -0.022377 -0.022390 -0.022389 0.346010 -0.022393 -0.022389 2 C -0.001807 0.001703 -0.001807 -0.031707 -0.001805 0.001703 3 H 0.000797 0.000006 -0.000151 -0.001813 -0.000153 0.000006 4 H -0.000153 0.000006 0.000801 0.001702 0.000006 -0.000031 5 H 0.000006 -0.000031 0.000006 -0.001801 0.000797 0.000006 6 C 0.381920 0.381925 0.381924 -0.031712 0.001702 -0.001807 7 H 0.480426 -0.016512 -0.016516 -0.001807 0.000006 -0.000152 8 H -0.016512 0.480435 -0.016514 -0.001807 0.000006 0.000799 9 H -0.016516 -0.016514 0.480444 0.001702 -0.000031 0.000006 10 C -0.001807 -0.001807 0.001702 5.118088 0.381926 0.381925 11 H 0.000006 0.000006 -0.000031 0.381926 0.480444 -0.016513 12 H -0.000152 0.000799 0.000006 0.381925 -0.016513 0.480435 13 H 0.000799 -0.000152 0.000006 0.381917 -0.016516 -0.016513 14 C 0.001702 -0.001807 -0.001808 -0.031700 -0.001807 -0.001807 15 H 0.000006 -0.000152 0.000799 0.001702 0.000006 0.000006 16 H 0.000006 0.000799 -0.000152 -0.001808 -0.000152 0.000799 17 H -0.000031 0.000006 0.000006 -0.001808 0.000799 -0.000152 13 14 15 16 17 1 P -0.022374 0.346054 -0.022390 -0.022388 -0.022386 2 C -0.001809 -0.031702 -0.001805 0.001703 -0.001809 3 H 0.000801 0.001702 0.000006 -0.000031 0.000006 4 H 0.000006 -0.001802 0.000797 0.000006 -0.000151 5 H -0.000151 -0.001813 -0.000153 0.000006 0.000801 6 C -0.001808 -0.031700 -0.001808 -0.001807 0.001702 7 H 0.000799 0.001702 0.000006 0.000006 -0.000031 8 H -0.000152 -0.001807 -0.000152 0.000799 0.000006 9 H 0.000006 -0.001808 0.000799 -0.000152 0.000006 10 C 0.381917 -0.031700 0.001702 -0.001808 -0.001808 11 H -0.016516 -0.001807 0.000006 -0.000152 0.000799 12 H -0.016513 -0.001807 0.000006 0.000799 -0.000152 13 H 0.480427 0.001702 -0.000031 0.000006 0.000006 14 C 0.001702 5.118091 0.381919 0.381928 0.381917 15 H -0.000031 0.381919 0.480431 -0.016513 -0.016513 16 H 0.000006 0.381928 -0.016513 0.480430 -0.016513 17 H 0.000006 0.381917 -0.016513 -0.016513 0.480431 Mulliken atomic charges: 1 1 P 0.711929 2 C -0.508995 3 H 0.193679 4 H 0.193667 5 H 0.193667 6 C -0.509013 7 H 0.193687 8 H 0.193680 9 H 0.193674 10 C -0.509012 11 H 0.193677 12 H 0.193680 13 H 0.193684 14 C -0.509069 15 H 0.193692 16 H 0.193683 17 H 0.193690 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711929 2 C 0.072018 6 C 0.072028 10 C 0.072028 14 C 0.071996 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 756.1698 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1741 Y= 3.1741 Z= 0.0000 Tot= 4.4888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1437 YY= -29.1436 ZZ= -31.2411 XY= -2.0975 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6991 YY= 0.6992 ZZ= -1.3983 XY= -2.0975 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.1649 YYY= -62.2388 ZZZ= -0.0043 XYY= 20.4532 XXY= -19.2595 XXZ= 0.0002 XZZ= 21.8390 YZZ= -18.9581 YYZ= 0.0041 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.2349 YYYY= -318.7516 ZZZZ= -233.3442 XXXY= 38.4382 XXXZ= 0.0000 YYYX= 38.1961 YYYZ= 0.0081 ZZZX= 0.0124 ZZZY= -0.0024 XXYY= -109.4782 XXZZ= -96.7508 YYZZ= -89.1940 XXYZ= -0.0003 YYXZ= -0.0127 ZZXY= 18.6180 N-N= 2.637075032944D+02 E-N=-1.695834037465D+03 KE= 4.982226783722D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000171427 0.000157583 0.000000261 2 6 0.018300691 -0.000043092 0.000000511 3 1 -0.006041181 0.015107152 0.000024486 4 1 -0.005969740 -0.007544623 -0.013128920 5 1 -0.005969764 -0.007588812 0.013103312 6 6 -0.006078396 -0.008610733 0.014912072 7 1 -0.005127189 0.015436100 -0.000540501 8 1 0.016272153 0.000327206 -0.000498608 9 1 -0.005128721 -0.007288631 -0.013609069 10 6 -0.006078897 -0.008614950 -0.014909541 11 1 -0.005133074 -0.007284823 0.013610405 12 1 0.016272090 0.000321365 0.000501982 13 1 -0.005122817 0.015437125 0.000536600 14 6 -0.006036568 0.017162458 -0.000002241 15 1 -0.005116951 -0.008205003 -0.013125359 16 1 0.016244675 -0.000565940 -0.000002345 17 1 -0.005114884 -0.008202384 0.013126957 ------------------------------------------------------------------- Cartesian Forces: Max 0.018300691 RMS 0.009406371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016295801 RMS 0.006231822 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 --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.39550082D-03 EMin= 8.99690521D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01639557 RMS(Int)= 0.00003800 Iteration 2 RMS(Cart)= 0.00005465 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 -0.00032 0.00000 -0.00126 -0.00126 3.43804 R2 3.43930 -0.00030 0.00000 -0.00118 -0.00118 3.43812 R3 3.43930 -0.00030 0.00000 -0.00118 -0.00118 3.43812 R4 3.43930 -0.00019 0.00000 -0.00073 -0.00073 3.43857 R5 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R6 2.02201 0.01626 0.00000 0.04271 0.04271 2.06472 R7 2.02201 0.01626 0.00000 0.04271 0.04271 2.06472 R8 2.02201 0.01626 0.00000 0.04270 0.04270 2.06471 R9 2.02201 0.01628 0.00000 0.04276 0.04276 2.06476 R10 2.02201 0.01626 0.00000 0.04270 0.04270 2.06471 R11 2.02201 0.01626 0.00000 0.04271 0.04271 2.06471 R12 2.02201 0.01628 0.00000 0.04276 0.04276 2.06476 R13 2.02201 0.01626 0.00000 0.04270 0.04270 2.06471 R14 2.02201 0.01630 0.00000 0.04281 0.04281 2.06481 R15 2.02201 0.01623 0.00000 0.04264 0.04264 2.06465 R16 2.02201 0.01630 0.00000 0.04280 0.04280 2.06481 A1 1.91063 0.00004 0.00000 0.00052 0.00052 1.91115 A2 1.91063 0.00004 0.00000 0.00052 0.00052 1.91115 A3 1.91063 -0.00002 0.00000 -0.00011 -0.00011 1.91053 A4 1.91063 -0.00002 0.00000 -0.00016 -0.00016 1.91047 A5 1.91063 -0.00002 0.00000 -0.00038 -0.00038 1.91025 A6 1.91063 -0.00002 0.00000 -0.00039 -0.00039 1.91025 A7 1.91063 0.00068 0.00000 0.00407 0.00406 1.91470 A8 1.91063 0.00058 0.00000 0.00343 0.00343 1.91406 A9 1.91063 0.00058 0.00000 0.00343 0.00343 1.91406 A10 1.91063 -0.00063 0.00000 -0.00373 -0.00374 1.90689 A11 1.91063 -0.00063 0.00000 -0.00372 -0.00373 1.90690 A12 1.91063 -0.00058 0.00000 -0.00348 -0.00349 1.90715 A13 1.91063 0.00066 0.00000 0.00394 0.00393 1.91456 A14 1.91063 0.00059 0.00000 0.00343 0.00342 1.91405 A15 1.91063 0.00058 0.00000 0.00344 0.00343 1.91407 A16 1.91063 -0.00063 0.00000 -0.00375 -0.00375 1.90688 A17 1.91063 -0.00060 0.00000 -0.00349 -0.00349 1.90714 A18 1.91063 -0.00059 0.00000 -0.00357 -0.00358 1.90705 A19 1.91063 0.00058 0.00000 0.00345 0.00345 1.91408 A20 1.91063 0.00058 0.00000 0.00343 0.00342 1.91405 A21 1.91063 0.00066 0.00000 0.00393 0.00392 1.91455 A22 1.91063 -0.00059 0.00000 -0.00358 -0.00358 1.90705 A23 1.91063 -0.00060 0.00000 -0.00349 -0.00349 1.90714 A24 1.91063 -0.00062 0.00000 -0.00374 -0.00375 1.90688 A25 1.91063 0.00065 0.00000 0.00390 0.00390 1.91453 A26 1.91063 0.00055 0.00000 0.00324 0.00323 1.91386 A27 1.91063 0.00065 0.00000 0.00389 0.00388 1.91451 A28 1.91063 -0.00061 0.00000 -0.00369 -0.00369 1.90694 A29 1.91063 -0.00063 0.00000 -0.00366 -0.00367 1.90697 A30 1.91063 -0.00061 0.00000 -0.00368 -0.00369 1.90695 D1 -1.04914 -0.00001 0.00000 -0.00006 -0.00006 -1.04920 D2 1.04526 0.00000 0.00000 -0.00004 -0.00004 1.04522 D3 3.13965 -0.00001 0.00000 -0.00010 -0.00010 3.13955 D4 1.04526 0.00001 0.00000 0.00037 0.00037 1.04563 D5 3.13965 0.00001 0.00000 0.00040 0.00040 3.14005 D6 -1.04914 0.00001 0.00000 0.00034 0.00034 -1.04880 D7 3.13965 0.00000 0.00000 0.00016 0.00016 3.13981 D8 -1.04914 0.00000 0.00000 0.00018 0.00018 -1.04896 D9 1.04526 0.00000 0.00000 0.00012 0.00012 1.04538 D10 1.04695 0.00002 0.00000 0.00006 0.00006 1.04701 D11 3.14134 0.00002 0.00000 -0.00001 -0.00001 3.14133 D12 -1.04745 0.00001 0.00000 -0.00018 -0.00018 -1.04763 D13 -1.04745 -0.00003 0.00000 -0.00079 -0.00079 -1.04824 D14 1.04695 -0.00004 0.00000 -0.00087 -0.00087 1.04608 D15 3.14134 -0.00005 0.00000 -0.00104 -0.00104 3.14030 D16 3.14134 0.00001 0.00000 0.00001 0.00001 3.14136 D17 -1.04745 0.00001 0.00000 -0.00006 -0.00006 -1.04751 D18 1.04695 0.00000 0.00000 -0.00023 -0.00023 1.04671 D19 1.04704 -0.00001 0.00000 0.00019 0.00019 1.04723 D20 3.14143 -0.00002 0.00000 0.00002 0.00002 3.14146 D21 -1.04736 -0.00002 0.00000 -0.00006 -0.00006 -1.04742 D22 3.14143 0.00005 0.00000 0.00104 0.00104 -3.14071 D23 -1.04736 0.00004 0.00000 0.00088 0.00087 -1.04648 D24 1.04704 0.00003 0.00000 0.00079 0.00079 1.04783 D25 -1.04736 0.00000 0.00000 0.00024 0.00024 -1.04712 D26 1.04704 -0.00001 0.00000 0.00007 0.00007 1.04711 D27 3.14143 -0.00001 0.00000 -0.00001 -0.00001 3.14142 D28 1.04708 0.00001 0.00000 0.00014 0.00014 1.04722 D29 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14147 D30 -1.04732 -0.00001 0.00000 -0.00015 -0.00015 -1.04747 D31 -1.04732 -0.00001 0.00000 -0.00019 -0.00019 -1.04751 D32 1.04708 -0.00002 0.00000 -0.00034 -0.00034 1.04674 D33 3.14148 -0.00003 0.00000 -0.00048 -0.00048 3.14099 D34 3.14147 0.00003 0.00000 0.00048 0.00048 -3.14123 D35 -1.04732 0.00002 0.00000 0.00033 0.00033 -1.04698 D36 1.04708 0.00001 0.00000 0.00019 0.00018 1.04726 Item Value Threshold Converged? Maximum Force 0.016296 0.000450 NO RMS Force 0.006232 0.000300 NO Maximum Displacement 0.042697 0.001800 NO RMS Displacement 0.016399 0.001200 NO Predicted change in Energy=-4.291102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.661367 0.661229 0.000002 2 6 0 -2.480702 0.660847 -0.000002 3 1 0 -2.849304 1.689404 0.001842 4 1 0 -2.848319 0.147915 -0.891932 5 1 0 -2.848325 0.144711 0.890075 6 6 0 -0.054200 1.518549 -1.485420 7 1 0 -0.416478 2.549329 -1.489613 8 1 0 1.038421 1.520601 -1.488031 9 1 0 -0.415887 1.005568 -2.379737 10 6 0 -0.054198 1.518520 1.485439 11 1 0 -0.416217 1.005772 2.379756 12 1 0 1.038424 1.520210 1.488254 13 1 0 -0.416138 2.549418 1.489433 14 6 0 -0.054653 -1.054256 -0.000015 15 1 0 -0.416787 -1.572903 -0.890943 16 1 0 1.037907 -1.057672 -0.000140 17 1 0 -0.416589 -1.572833 0.891032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819334 0.000000 3 H 2.417481 1.092613 0.000000 4 H 2.416980 1.092603 1.781860 0.000000 5 H 2.416983 1.092603 1.781863 1.782010 0.000000 6 C 1.819375 2.971537 3.170765 3.168275 3.916318 7 H 2.417404 3.169594 2.980361 3.469562 4.166411 8 H 2.417031 3.916329 4.166848 4.164895 4.759754 9 H 2.417020 3.169453 3.472906 2.977559 4.165274 10 C 1.819376 2.971542 3.169050 3.916320 3.170009 11 H 2.417032 3.169278 3.470121 4.165932 2.979216 12 H 2.417030 3.916332 4.165630 4.759753 4.166129 13 H 2.417396 3.169786 2.978732 4.165768 3.472374 14 C 1.819613 2.971075 3.916344 3.169432 3.167710 15 H 2.417632 3.169094 4.166156 2.978853 3.469092 16 H 2.417055 3.915854 4.759921 4.165511 4.164254 17 H 2.417619 3.169199 4.165447 3.471778 2.977129 6 7 8 9 10 6 C 0.000000 7 H 1.092598 0.000000 8 H 1.092626 1.781857 0.000000 9 H 1.092598 1.781998 1.781968 0.000000 10 C 2.970859 3.169345 3.167861 3.915805 0.000000 11 H 3.915812 4.165884 4.164229 4.759494 1.092599 12 H 3.168054 3.470377 2.976285 4.164280 1.092626 13 H 3.169138 2.979046 3.469798 4.165807 1.092597 14 C 2.970817 3.916075 3.168420 3.168035 2.970816 15 H 3.168903 4.165477 3.470433 2.977419 3.916064 16 H 3.167912 4.164639 2.976795 3.468856 3.168028 17 H 3.916056 4.760219 4.164892 4.164863 3.168771 11 12 13 14 15 11 H 0.000000 12 H 1.781966 0.000000 13 H 1.781999 1.781859 0.000000 14 C 3.168242 3.168223 3.916069 0.000000 15 H 4.164977 4.164800 4.760222 1.092652 0.000000 16 H 3.469321 2.976708 4.164633 1.092565 1.781889 17 H 2.977499 3.469964 4.165457 1.092651 1.781975 16 17 16 H 0.000000 17 H 1.781892 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3029698 3.3020171 3.3018652 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.4717249390 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826964595 A.U. after 10 cycles Convg = 0.3642D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000062708 0.000063253 0.000000023 2 6 0.002514231 -0.000004210 -0.000000035 3 1 -0.000588112 0.000153188 -0.000003633 4 1 -0.000565999 -0.000104160 -0.000153117 5 1 -0.000566250 -0.000098043 0.000156436 6 6 -0.000837761 -0.001198158 0.002049640 7 1 0.000106168 0.000418288 -0.000437953 8 1 0.000348782 0.000261121 -0.000406066 9 1 0.000121096 0.000154544 -0.000569445 10 6 -0.000838141 -0.001202559 -0.002047052 11 1 0.000121148 0.000154624 0.000569518 12 1 0.000348746 0.000261083 0.000406106 13 1 0.000105873 0.000418293 0.000437817 14 6 -0.000838846 0.002345432 -0.000002324 15 1 0.000128593 -0.000576540 -0.000147694 16 1 0.000374671 -0.000469885 -0.000000151 17 1 0.000128508 -0.000576269 0.000147930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514231 RMS 0.000761625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000793866 RMS 0.000348344 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.23D-03 DEPred=-4.29D-03 R= 9.85D-01 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4737D-01 Trust test= 9.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05275 Eigenvalues --- 0.05281 0.05288 0.06113 0.06113 0.06114 Eigenvalues --- 0.06114 0.06117 0.06117 0.06117 0.06117 Eigenvalues --- 0.14670 0.14673 0.15794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24531 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 RFO step: Lambda=-4.80725864D-05 EMin= 8.99685419D-03 Quartic linear search produced a step of 0.03012. Iteration 1 RMS(Cart)= 0.00163069 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43804 -0.00079 -0.00004 -0.00329 -0.00333 3.43471 R2 3.43812 -0.00078 -0.00004 -0.00323 -0.00327 3.43485 R3 3.43812 -0.00078 -0.00004 -0.00323 -0.00327 3.43485 R4 3.43857 -0.00075 -0.00002 -0.00312 -0.00315 3.43542 R5 2.06474 0.00035 0.00129 -0.00002 0.00126 2.06600 R6 2.06472 0.00036 0.00129 0.00000 0.00128 2.06600 R7 2.06472 0.00036 0.00129 0.00000 0.00128 2.06600 R8 2.06471 0.00036 0.00129 -0.00001 0.00127 2.06598 R9 2.06476 0.00036 0.00129 -0.00002 0.00127 2.06604 R10 2.06471 0.00035 0.00129 -0.00002 0.00127 2.06598 R11 2.06471 0.00035 0.00129 -0.00002 0.00127 2.06598 R12 2.06476 0.00036 0.00129 -0.00002 0.00127 2.06604 R13 2.06471 0.00036 0.00129 -0.00001 0.00127 2.06598 R14 2.06481 0.00036 0.00129 -0.00001 0.00128 2.06609 R15 2.06465 0.00037 0.00128 0.00002 0.00130 2.06595 R16 2.06481 0.00036 0.00129 -0.00001 0.00128 2.06609 A1 1.91115 0.00001 0.00002 0.00024 0.00026 1.91141 A2 1.91115 0.00001 0.00002 0.00024 0.00026 1.91141 A3 1.91053 0.00000 0.00000 -0.00004 -0.00005 1.91048 A4 1.91047 0.00000 0.00000 0.00001 0.00001 1.91048 A5 1.91025 -0.00001 -0.00001 -0.00023 -0.00024 1.91001 A6 1.91025 -0.00001 -0.00001 -0.00023 -0.00024 1.91001 A7 1.91470 0.00051 0.00012 0.00322 0.00334 1.91803 A8 1.91406 0.00048 0.00010 0.00303 0.00313 1.91719 A9 1.91406 0.00048 0.00010 0.00303 0.00313 1.91719 A10 1.90689 -0.00050 -0.00011 -0.00312 -0.00324 1.90365 A11 1.90690 -0.00050 -0.00011 -0.00312 -0.00324 1.90366 A12 1.90715 -0.00049 -0.00011 -0.00311 -0.00322 1.90393 A13 1.91456 0.00052 0.00012 0.00331 0.00342 1.91798 A14 1.91405 0.00048 0.00010 0.00297 0.00306 1.91712 A15 1.91407 0.00050 0.00010 0.00316 0.00326 1.91732 A16 1.90688 -0.00051 -0.00011 -0.00322 -0.00334 1.90354 A17 1.90714 -0.00051 -0.00011 -0.00314 -0.00325 1.90389 A18 1.90705 -0.00050 -0.00011 -0.00315 -0.00326 1.90379 A19 1.91408 0.00050 0.00010 0.00316 0.00326 1.91734 A20 1.91405 0.00048 0.00010 0.00297 0.00306 1.91712 A21 1.91455 0.00052 0.00012 0.00331 0.00342 1.91797 A22 1.90705 -0.00050 -0.00011 -0.00315 -0.00326 1.90379 A23 1.90714 -0.00051 -0.00011 -0.00314 -0.00325 1.90389 A24 1.90688 -0.00051 -0.00011 -0.00322 -0.00334 1.90355 A25 1.91453 0.00051 0.00012 0.00319 0.00330 1.91783 A26 1.91386 0.00048 0.00010 0.00302 0.00311 1.91698 A27 1.91451 0.00051 0.00012 0.00319 0.00330 1.91781 A28 1.90694 -0.00050 -0.00011 -0.00316 -0.00328 1.90366 A29 1.90697 -0.00051 -0.00011 -0.00315 -0.00327 1.90370 A30 1.90695 -0.00050 -0.00011 -0.00316 -0.00328 1.90367 D1 -1.04920 -0.00001 0.00000 0.00013 0.00013 -1.04907 D2 1.04522 0.00000 0.00000 0.00016 0.00016 1.04538 D3 3.13955 -0.00001 0.00000 0.00010 0.00010 3.13965 D4 1.04563 0.00001 0.00001 0.00044 0.00046 1.04609 D5 3.14005 0.00001 0.00001 0.00048 0.00049 3.14054 D6 -1.04880 0.00001 0.00001 0.00041 0.00042 -1.04838 D7 3.13981 0.00000 0.00000 0.00029 0.00029 3.14010 D8 -1.04896 0.00000 0.00001 0.00032 0.00033 -1.04863 D9 1.04538 0.00000 0.00000 0.00025 0.00026 1.04564 D10 1.04701 0.00001 0.00000 -0.00049 -0.00049 1.04652 D11 3.14133 0.00000 0.00000 -0.00056 -0.00056 3.14077 D12 -1.04763 0.00000 -0.00001 -0.00064 -0.00065 -1.04828 D13 -1.04824 -0.00002 -0.00002 -0.00094 -0.00097 -1.04921 D14 1.04608 -0.00002 -0.00003 -0.00101 -0.00104 1.04504 D15 3.14030 -0.00003 -0.00003 -0.00109 -0.00113 3.13918 D16 3.14136 0.00000 0.00000 -0.00053 -0.00053 3.14082 D17 -1.04751 0.00000 0.00000 -0.00061 -0.00061 -1.04812 D18 1.04671 -0.00001 -0.00001 -0.00068 -0.00069 1.04602 D19 1.04723 0.00000 0.00001 0.00065 0.00066 1.04789 D20 3.14146 0.00000 0.00000 0.00057 0.00057 -3.14116 D21 -1.04742 -0.00001 0.00000 0.00050 0.00050 -1.04692 D22 -3.14071 0.00003 0.00003 0.00110 0.00114 -3.13957 D23 -1.04648 0.00002 0.00003 0.00102 0.00105 -1.04543 D24 1.04783 0.00002 0.00002 0.00095 0.00098 1.04881 D25 -1.04712 0.00001 0.00001 0.00070 0.00070 -1.04641 D26 1.04711 0.00000 0.00000 0.00062 0.00062 1.04773 D27 3.14142 0.00000 0.00000 0.00054 0.00054 -3.14122 D28 1.04722 0.00000 0.00000 0.00003 0.00004 1.04726 D29 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D30 -1.04747 0.00000 0.00000 -0.00005 -0.00005 -1.04752 D31 -1.04751 -0.00001 -0.00001 -0.00010 -0.00010 -1.04761 D32 1.04674 -0.00001 -0.00001 -0.00014 -0.00015 1.04659 D33 3.14099 -0.00001 -0.00001 -0.00018 -0.00020 3.14080 D34 -3.14123 0.00001 0.00001 0.00016 0.00018 -3.14106 D35 -1.04698 0.00001 0.00001 0.00012 0.00013 -1.04685 D36 1.04726 0.00000 0.00001 0.00008 0.00009 1.04735 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.004474 0.001800 NO RMS Displacement 0.001630 0.001200 NO Predicted change in Energy=-2.706353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.661643 0.661439 0.000002 2 6 0 -2.479214 0.660919 -0.000003 3 1 0 -2.851553 1.688843 0.001556 4 1 0 -2.850239 0.147941 -0.891328 5 1 0 -2.850250 0.145229 0.889750 6 6 0 -0.054676 1.517697 -1.483996 7 1 0 -0.415759 2.549588 -1.491913 8 1 0 1.038604 1.521866 -1.488978 9 1 0 -0.414182 1.006289 -2.380910 10 6 0 -0.054675 1.517617 1.484045 11 1 0 -0.414504 1.006407 2.380943 12 1 0 1.038606 1.521433 1.489225 13 1 0 -0.415429 2.549623 1.491800 14 6 0 -0.055434 -1.052458 -0.000043 15 1 0 -0.416035 -1.574411 -0.890490 16 1 0 1.037799 -1.059249 -0.000176 17 1 0 -0.415827 -1.574363 0.890516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817571 0.000000 3 H 2.418939 1.093282 0.000000 4 H 2.418284 1.093282 1.780904 0.000000 5 H 2.418289 1.093282 1.780908 1.781080 0.000000 6 C 1.817646 2.968954 3.171541 3.169016 3.915811 7 H 2.418962 3.170286 2.984028 3.472075 4.168934 8 H 2.418313 3.915778 4.169279 4.167488 4.762002 9 H 2.418449 3.170544 3.476031 2.981609 4.168101 10 C 1.817646 2.968960 3.170114 3.915813 3.170470 11 H 2.418463 3.170378 3.473674 4.168636 2.982976 12 H 2.418310 3.915781 4.168275 4.761998 4.168514 13 H 2.418951 3.170471 2.982695 4.168414 3.474468 14 C 1.817947 2.968227 3.915739 3.169587 3.168151 15 H 2.419157 3.169602 4.168491 2.981920 3.471573 16 H 2.418444 3.915145 4.762254 4.167529 4.166492 17 H 2.419142 3.169712 4.167915 3.473854 2.980505 6 7 8 9 10 6 C 0.000000 7 H 1.093272 0.000000 8 H 1.093299 1.780841 0.000000 9 H 1.093269 1.781036 1.780997 0.000000 10 C 2.968042 3.170438 3.167672 3.915173 0.000000 11 H 3.915182 4.168984 4.165754 4.761852 1.093269 12 H 3.167858 3.472674 2.978202 4.165802 1.093299 13 H 3.170233 2.983713 3.472108 4.168904 1.093271 14 C 2.967797 3.915387 3.168752 3.167912 2.967795 15 H 3.169221 4.167623 3.472909 2.980162 3.915308 16 H 3.167945 4.166752 2.979713 3.470244 3.168067 17 H 3.915300 4.762661 4.167012 4.166772 3.169076 11 12 13 14 15 11 H 0.000000 12 H 1.780994 0.000000 13 H 1.781037 1.780843 0.000000 14 C 3.168115 3.168558 3.915378 0.000000 15 H 4.166881 4.166926 4.762664 1.093327 0.000000 16 H 3.470712 2.979636 4.166752 1.093254 1.780923 17 H 2.980226 3.472431 4.167590 1.093326 1.781006 16 17 16 H 0.000000 17 H 1.780927 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3064255 3.3051454 3.3046790 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5570314612 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. SCF Done: E(RB3LYP) = -500.826999402 A.U. after 7 cycles Convg = 0.3312D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000019735 0.000020131 0.000000038 2 6 0.000725431 -0.000000453 -0.000000187 3 1 -0.000112909 -0.000081623 -0.000003342 4 1 -0.000100338 0.000016343 0.000057807 5 1 -0.000100428 0.000022155 -0.000054670 6 6 -0.000247506 -0.000345835 0.000596235 7 1 0.000055482 -0.000003529 -0.000115474 8 1 -0.000029188 0.000074606 -0.000095415 9 1 0.000072069 0.000091156 -0.000048882 10 6 -0.000247697 -0.000349246 -0.000594194 11 1 0.000072080 0.000091015 0.000048697 12 1 -0.000029275 0.000074913 0.000095342 13 1 0.000055271 -0.000003462 0.000115741 14 6 -0.000240961 0.000679934 -0.000001878 15 1 0.000081117 -0.000088181 0.000058503 16 1 -0.000014607 -0.000109555 0.000000069 17 1 0.000081196 -0.000088370 -0.000058391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725431 RMS 0.000212840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000411755 RMS 0.000113547 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-05 DEPred=-2.71D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 1.81D-02 DXNew= 7.5239D-01 5.4335D-02 Trust test= 1.29D+00 RLast= 1.81D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00897 0.00900 0.00900 0.00900 0.05267 Eigenvalues --- 0.05282 0.05288 0.06079 0.06079 0.06080 Eigenvalues --- 0.06080 0.06084 0.06084 0.06085 0.06085 Eigenvalues --- 0.11922 0.14670 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.22740 Eigenvalues --- 0.24602 0.24602 0.24603 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.79127384D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37133 -0.37133 Iteration 1 RMS(Cart)= 0.00075623 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43471 -0.00041 -0.00124 -0.00117 -0.00241 3.43230 R2 3.43485 -0.00041 -0.00121 -0.00119 -0.00240 3.43245 R3 3.43485 -0.00041 -0.00121 -0.00119 -0.00240 3.43245 R4 3.43542 -0.00040 -0.00117 -0.00118 -0.00235 3.43307 R5 2.06600 -0.00003 0.00047 -0.00039 0.00008 2.06608 R6 2.06600 -0.00003 0.00048 -0.00038 0.00009 2.06610 R7 2.06600 -0.00003 0.00048 -0.00038 0.00009 2.06610 R8 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06608 R9 2.06604 -0.00002 0.00047 -0.00037 0.00010 2.06614 R10 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06607 R11 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06607 R12 2.06604 -0.00002 0.00047 -0.00037 0.00010 2.06614 R13 2.06598 -0.00003 0.00047 -0.00038 0.00009 2.06608 R14 2.06609 -0.00003 0.00047 -0.00039 0.00009 2.06617 R15 2.06595 -0.00002 0.00048 -0.00038 0.00010 2.06605 R16 2.06609 -0.00003 0.00047 -0.00039 0.00009 2.06617 A1 1.91141 0.00001 0.00010 0.00006 0.00016 1.91156 A2 1.91141 0.00001 0.00010 0.00006 0.00016 1.91157 A3 1.91048 0.00000 -0.00002 0.00001 0.00000 1.91048 A4 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A5 1.91001 -0.00001 -0.00009 -0.00007 -0.00015 1.90986 A6 1.91001 -0.00001 -0.00009 -0.00006 -0.00015 1.90986 A7 1.91803 0.00013 0.00124 0.00002 0.00126 1.91929 A8 1.91719 0.00012 0.00116 -0.00002 0.00114 1.91833 A9 1.91719 0.00012 0.00116 -0.00002 0.00114 1.91834 A10 1.90365 -0.00013 -0.00120 0.00001 -0.00120 1.90246 A11 1.90366 -0.00013 -0.00120 0.00001 -0.00120 1.90246 A12 1.90393 -0.00012 -0.00119 -0.00001 -0.00121 1.90272 A13 1.91798 0.00014 0.00127 0.00007 0.00134 1.91932 A14 1.91712 0.00011 0.00114 -0.00008 0.00106 1.91817 A15 1.91732 0.00013 0.00121 0.00001 0.00122 1.91854 A16 1.90354 -0.00013 -0.00124 0.00000 -0.00125 1.90230 A17 1.90389 -0.00013 -0.00121 0.00000 -0.00121 1.90268 A18 1.90379 -0.00012 -0.00121 0.00000 -0.00121 1.90258 A19 1.91734 0.00013 0.00121 0.00001 0.00121 1.91855 A20 1.91712 0.00011 0.00114 -0.00008 0.00106 1.91817 A21 1.91797 0.00014 0.00127 0.00007 0.00134 1.91931 A22 1.90379 -0.00012 -0.00121 0.00000 -0.00121 1.90258 A23 1.90389 -0.00013 -0.00121 0.00000 -0.00121 1.90268 A24 1.90355 -0.00013 -0.00124 0.00000 -0.00125 1.90230 A25 1.91783 0.00013 0.00123 0.00001 0.00123 1.91907 A26 1.91698 0.00012 0.00116 -0.00003 0.00113 1.91810 A27 1.91781 0.00013 0.00123 0.00001 0.00124 1.91905 A28 1.90366 -0.00013 -0.00122 0.00000 -0.00122 1.90244 A29 1.90370 -0.00013 -0.00121 0.00001 -0.00121 1.90249 A30 1.90367 -0.00013 -0.00122 0.00000 -0.00122 1.90244 D1 -1.04907 0.00000 0.00005 0.00019 0.00024 -1.04883 D2 1.04538 0.00000 0.00006 0.00021 0.00027 1.04565 D3 3.13965 0.00000 0.00004 0.00017 0.00021 3.13986 D4 1.04609 0.00001 0.00017 0.00025 0.00042 1.04651 D5 3.14054 0.00001 0.00018 0.00027 0.00045 3.14099 D6 -1.04838 0.00000 0.00016 0.00024 0.00039 -1.04798 D7 3.14010 0.00000 0.00011 0.00022 0.00033 3.14043 D8 -1.04863 0.00000 0.00012 0.00024 0.00036 -1.04827 D9 1.04564 0.00000 0.00010 0.00021 0.00030 1.04594 D10 1.04652 0.00000 -0.00018 -0.00046 -0.00064 1.04588 D11 3.14077 0.00000 -0.00021 -0.00047 -0.00067 3.14009 D12 -1.04828 0.00000 -0.00024 -0.00051 -0.00075 -1.04903 D13 -1.04921 -0.00001 -0.00036 -0.00057 -0.00093 -1.05013 D14 1.04504 -0.00001 -0.00039 -0.00058 -0.00096 1.04407 D15 3.13918 -0.00001 -0.00042 -0.00062 -0.00104 3.13814 D16 3.14082 0.00000 -0.00020 -0.00044 -0.00064 3.14018 D17 -1.04812 0.00000 -0.00023 -0.00045 -0.00068 -1.04880 D18 1.04602 0.00000 -0.00026 -0.00050 -0.00075 1.04527 D19 1.04789 0.00000 0.00024 0.00053 0.00077 1.04866 D20 -3.14116 0.00000 0.00021 0.00049 0.00070 -3.14046 D21 -1.04692 0.00000 0.00019 0.00048 0.00066 -1.04626 D22 -3.13957 0.00001 0.00042 0.00064 0.00106 -3.13851 D23 -1.04543 0.00001 0.00039 0.00060 0.00099 -1.04444 D24 1.04881 0.00001 0.00036 0.00059 0.00095 1.04976 D25 -1.04641 0.00000 0.00026 0.00051 0.00078 -1.04564 D26 1.04773 0.00000 0.00023 0.00047 0.00070 1.04843 D27 -3.14122 0.00000 0.00020 0.00046 0.00066 -3.14056 D28 1.04726 0.00000 0.00001 0.00001 0.00003 1.04728 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 -1.04752 0.00000 -0.00002 -0.00001 -0.00003 -1.04756 D31 -1.04761 0.00000 -0.00004 -0.00003 -0.00007 -1.04768 D32 1.04659 0.00000 -0.00006 -0.00005 -0.00010 1.04649 D33 3.14080 0.00000 -0.00007 -0.00006 -0.00013 3.14066 D34 -3.14106 0.00000 0.00007 0.00006 0.00012 -3.14093 D35 -1.04685 0.00000 0.00005 0.00004 0.00009 -1.04676 D36 1.04735 0.00000 0.00003 0.00003 0.00006 1.04742 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002448 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-3.813008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.661822 0.661560 0.000002 2 6 0 -2.478117 0.661026 -0.000005 3 1 0 -2.851772 1.688517 0.001232 4 1 0 -2.850330 0.147930 -0.890827 5 1 0 -2.850344 0.145775 0.889565 6 6 0 -0.055014 1.517065 -1.482938 7 1 0 -0.415879 2.549069 -1.492578 8 1 0 1.038312 1.522333 -1.488423 9 1 0 -0.413188 1.006038 -2.380659 10 6 0 -0.055013 1.516930 1.483020 11 1 0 -0.413493 1.006054 2.380705 12 1 0 1.038313 1.521866 1.488692 13 1 0 -0.415568 2.549044 1.492549 14 6 0 -0.056022 -1.051163 -0.000074 15 1 0 -0.415974 -1.574233 -0.890183 16 1 0 1.037257 -1.059182 -0.000210 17 1 0 -0.415759 -1.574218 0.890131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816295 0.000000 3 H 2.418786 1.093324 0.000000 4 H 2.418048 1.093331 1.780219 0.000000 5 H 2.418054 1.093331 1.780223 1.780393 0.000000 6 C 1.816375 2.967039 3.170807 3.168425 3.914470 7 H 2.418879 3.169433 2.984224 3.471905 4.168579 8 H 2.418015 3.914398 4.168866 4.167450 4.761448 9 H 2.418271 3.170249 3.476475 2.982551 4.168231 10 C 1.816375 2.967047 3.169700 3.914473 3.169563 11 H 2.418282 3.170094 3.474602 4.168629 2.983592 12 H 2.418012 3.914402 4.168102 4.761444 4.168241 13 H 2.418870 3.169611 2.983223 4.168200 3.473820 14 C 1.816704 2.966166 3.914342 3.168505 3.167389 15 H 2.419017 3.168791 4.168127 2.981935 3.471612 16 H 2.418227 3.913690 4.761765 4.166971 4.166180 17 H 2.419003 3.168908 4.167703 3.473433 2.980868 6 7 8 9 10 6 C 0.000000 7 H 1.093321 0.000000 8 H 1.093352 1.780133 0.000000 9 H 1.093316 1.780349 1.780308 0.000000 10 C 2.965958 3.170129 3.166207 3.913734 0.000000 11 H 3.913743 4.169320 4.164665 4.761365 1.093317 12 H 3.166382 3.472433 2.977116 4.164711 1.093352 13 H 3.169938 2.985127 3.471901 4.169246 1.093320 14 C 2.965583 3.913916 3.167907 3.166518 2.965581 15 H 3.168245 4.167074 3.472976 2.979820 3.913780 16 H 3.166794 4.166323 2.979766 3.469217 3.166919 17 H 3.913773 4.762226 4.166590 4.166029 3.168099 11 12 13 14 15 11 H 0.000000 12 H 1.780306 0.000000 13 H 1.780349 1.780134 0.000000 14 C 3.166707 3.167723 3.913909 0.000000 15 H 4.166125 4.166513 4.762229 1.093372 0.000000 16 H 3.469673 2.979705 4.166332 1.093308 1.780227 17 H 2.979869 3.472511 4.167036 1.093371 1.780314 16 17 16 H 0.000000 17 H 1.780231 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3099949 3.3084707 3.3078126 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6701404997 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48931568. SCF Done: E(RB3LYP) = -500.827003337 A.U. after 6 cycles Convg = 0.6644D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004029 0.000002219 0.000000025 2 6 -0.000011053 -0.000002872 -0.000000186 3 1 0.000002850 -0.000042081 -0.000002523 4 1 0.000011221 -0.000000182 0.000026903 5 1 0.000011181 0.000004255 -0.000024454 6 6 -0.000000325 0.000008090 -0.000007330 7 1 -0.000001907 -0.000028604 -0.000006595 8 1 -0.000034232 0.000013627 0.000002705 9 1 0.000014410 0.000014275 0.000023361 10 6 -0.000000495 0.000005676 0.000008784 11 1 0.000014423 0.000014016 -0.000023536 12 1 -0.000034313 0.000013989 -0.000002839 13 1 -0.000002132 -0.000028593 0.000006929 14 6 0.000007064 -0.000008550 -0.000001351 15 1 0.000024071 0.000013740 0.000025877 16 1 -0.000020871 0.000007549 0.000000142 17 1 0.000024138 0.000013445 -0.000025911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042081 RMS 0.000016356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031278 RMS 0.000012343 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.93D-06 DEPred=-3.81D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 8.43D-03 DXNew= 7.5239D-01 2.5278D-02 Trust test= 1.03D+00 RLast= 8.43D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00884 0.00900 0.00900 0.00900 0.05260 Eigenvalues --- 0.05282 0.05288 0.06064 0.06067 0.06067 Eigenvalues --- 0.06068 0.06072 0.06073 0.06073 0.06073 Eigenvalues --- 0.11892 0.14670 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.22807 Eigenvalues --- 0.24602 0.24602 0.24603 0.37196 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.37081826D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11663 -0.15859 0.04196 Iteration 1 RMS(Cart)= 0.00024943 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43230 -0.00001 -0.00014 0.00006 -0.00008 3.43222 R2 3.43245 -0.00001 -0.00014 0.00006 -0.00008 3.43237 R3 3.43245 -0.00001 -0.00014 0.00006 -0.00008 3.43237 R4 3.43307 -0.00001 -0.00014 0.00006 -0.00008 3.43299 R5 2.06608 -0.00003 -0.00004 -0.00004 -0.00008 2.06600 R6 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R7 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R8 2.06608 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 R9 2.06614 -0.00003 -0.00004 -0.00004 -0.00008 2.06606 R10 2.06607 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 R11 2.06607 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 R12 2.06614 -0.00003 -0.00004 -0.00004 -0.00008 2.06606 R13 2.06608 -0.00003 -0.00004 -0.00004 -0.00008 2.06599 R14 2.06617 -0.00003 -0.00004 -0.00004 -0.00008 2.06609 R15 2.06605 -0.00003 -0.00004 -0.00004 -0.00008 2.06597 R16 2.06617 -0.00003 -0.00004 -0.00004 -0.00008 2.06609 A1 1.91156 0.00000 0.00001 0.00002 0.00003 1.91160 A2 1.91157 0.00000 0.00001 0.00002 0.00003 1.91160 A3 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A4 1.91047 0.00000 0.00000 0.00000 -0.00001 1.91047 A5 1.90986 0.00000 -0.00001 -0.00002 -0.00003 1.90983 A6 1.90986 0.00000 -0.00001 -0.00002 -0.00003 1.90983 A7 1.91929 0.00000 0.00001 0.00003 0.00004 1.91933 A8 1.91833 0.00000 0.00000 0.00002 0.00002 1.91835 A9 1.91834 0.00000 0.00000 0.00002 0.00002 1.91836 A10 1.90246 0.00000 0.00000 -0.00002 -0.00002 1.90243 A11 1.90246 0.00000 0.00000 -0.00002 -0.00003 1.90243 A12 1.90272 0.00000 -0.00001 -0.00003 -0.00004 1.90268 A13 1.91932 0.00001 0.00001 0.00005 0.00007 1.91939 A14 1.91817 0.00000 -0.00001 0.00000 -0.00001 1.91817 A15 1.91854 0.00000 0.00001 0.00003 0.00004 1.91858 A16 1.90230 0.00000 -0.00001 -0.00003 -0.00003 1.90226 A17 1.90268 0.00000 0.00000 -0.00003 -0.00003 1.90265 A18 1.90258 0.00000 0.00000 -0.00003 -0.00004 1.90254 A19 1.91855 0.00000 0.00000 0.00003 0.00004 1.91859 A20 1.91817 0.00000 -0.00001 0.00000 -0.00001 1.91816 A21 1.91931 0.00001 0.00001 0.00006 0.00007 1.91938 A22 1.90258 0.00000 0.00000 -0.00003 -0.00003 1.90254 A23 1.90268 0.00000 0.00000 -0.00003 -0.00003 1.90265 A24 1.90230 0.00000 -0.00001 -0.00003 -0.00003 1.90227 A25 1.91907 0.00000 0.00001 0.00003 0.00004 1.91911 A26 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A27 1.91905 0.00000 0.00001 0.00004 0.00004 1.91909 A28 1.90244 0.00000 0.00000 -0.00003 -0.00004 1.90240 A29 1.90249 0.00000 0.00000 -0.00003 -0.00003 1.90246 A30 1.90244 0.00000 -0.00001 -0.00003 -0.00004 1.90241 D1 -1.04883 0.00000 0.00002 0.00017 0.00019 -1.04865 D2 1.04565 0.00000 0.00002 0.00017 0.00020 1.04584 D3 3.13986 0.00000 0.00002 0.00016 0.00018 3.14004 D4 1.04651 0.00000 0.00003 0.00019 0.00022 1.04673 D5 3.14099 0.00000 0.00003 0.00019 0.00023 3.14122 D6 -1.04798 0.00000 0.00003 0.00018 0.00021 -1.04777 D7 3.14043 0.00000 0.00003 0.00018 0.00020 3.14064 D8 -1.04827 0.00000 0.00003 0.00018 0.00021 -1.04806 D9 1.04594 0.00000 0.00002 0.00017 0.00020 1.04614 D10 1.04588 0.00000 -0.00005 -0.00036 -0.00042 1.04547 D11 3.14009 0.00000 -0.00006 -0.00037 -0.00042 3.13967 D12 -1.04903 0.00000 -0.00006 -0.00038 -0.00044 -1.04947 D13 -1.05013 0.00000 -0.00007 -0.00040 -0.00047 -1.05060 D14 1.04407 0.00000 -0.00007 -0.00040 -0.00047 1.04360 D15 3.13814 -0.00001 -0.00007 -0.00042 -0.00050 3.13764 D16 3.14018 0.00000 -0.00005 -0.00036 -0.00041 3.13977 D17 -1.04880 0.00000 -0.00005 -0.00036 -0.00041 -1.04921 D18 1.04527 0.00000 -0.00006 -0.00038 -0.00044 1.04483 D19 1.04866 0.00000 0.00006 0.00041 0.00047 1.04913 D20 -3.14046 0.00000 0.00006 0.00039 0.00044 -3.14001 D21 -1.04626 0.00000 0.00006 0.00039 0.00044 -1.04581 D22 -3.13851 0.00001 0.00008 0.00045 0.00052 -3.13799 D23 -1.04444 0.00000 0.00007 0.00043 0.00050 -1.04395 D24 1.04976 0.00000 0.00007 0.00042 0.00049 1.05025 D25 -1.04564 0.00000 0.00006 0.00040 0.00046 -1.04518 D26 1.04843 0.00000 0.00006 0.00038 0.00044 1.04887 D27 -3.14056 0.00000 0.00005 0.00038 0.00044 -3.14012 D28 1.04728 0.00000 0.00000 0.00001 0.00001 1.04729 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 -1.04756 0.00000 0.00000 0.00000 0.00000 -1.04756 D31 -1.04768 0.00000 0.00000 -0.00001 -0.00001 -1.04769 D32 1.04649 0.00000 -0.00001 -0.00001 -0.00002 1.04647 D33 3.14066 0.00000 -0.00001 -0.00002 -0.00003 3.14064 D34 -3.14093 0.00000 0.00001 0.00003 0.00003 -3.14090 D35 -1.04676 0.00000 0.00001 0.00002 0.00002 -1.04673 D36 1.04742 0.00000 0.00000 0.00001 0.00002 1.04743 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-3.364980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8163 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8167 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0934 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.5246 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.525 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4622 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.462 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4268 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4267 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9674 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9122 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9126 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0026 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.003 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0178 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9691 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9033 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9242 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.9936 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0157 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0098 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.925 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9031 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9684 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0095 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0157 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.9937 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9545 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.8992 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9535 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0016 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0047 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.002 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0937 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.9112 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.9006 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9607 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.9657 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0449 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 179.9335 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0615 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 59.9279 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9247 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.914 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.1049 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.1683 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.821 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.8021 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.9191 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0916 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 59.8894 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0838 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.935 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.946 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -179.8234 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.8423 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.1467 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9107 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0705 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9406 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0048 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9922 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0206 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0278 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9596 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9468 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -179.9621 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -59.9748 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.661822 0.661560 0.000002 2 6 0 -2.478117 0.661026 -0.000005 3 1 0 -2.851772 1.688517 0.001232 4 1 0 -2.850330 0.147930 -0.890827 5 1 0 -2.850344 0.145775 0.889565 6 6 0 -0.055014 1.517065 -1.482938 7 1 0 -0.415879 2.549069 -1.492578 8 1 0 1.038312 1.522333 -1.488423 9 1 0 -0.413188 1.006038 -2.380659 10 6 0 -0.055013 1.516930 1.483020 11 1 0 -0.413493 1.006054 2.380705 12 1 0 1.038313 1.521866 1.488692 13 1 0 -0.415568 2.549044 1.492549 14 6 0 -0.056022 -1.051163 -0.000074 15 1 0 -0.415974 -1.574233 -0.890183 16 1 0 1.037257 -1.059182 -0.000210 17 1 0 -0.415759 -1.574218 0.890131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816295 0.000000 3 H 2.418786 1.093324 0.000000 4 H 2.418048 1.093331 1.780219 0.000000 5 H 2.418054 1.093331 1.780223 1.780393 0.000000 6 C 1.816375 2.967039 3.170807 3.168425 3.914470 7 H 2.418879 3.169433 2.984224 3.471905 4.168579 8 H 2.418015 3.914398 4.168866 4.167450 4.761448 9 H 2.418271 3.170249 3.476475 2.982551 4.168231 10 C 1.816375 2.967047 3.169700 3.914473 3.169563 11 H 2.418282 3.170094 3.474602 4.168629 2.983592 12 H 2.418012 3.914402 4.168102 4.761444 4.168241 13 H 2.418870 3.169611 2.983223 4.168200 3.473820 14 C 1.816704 2.966166 3.914342 3.168505 3.167389 15 H 2.419017 3.168791 4.168127 2.981935 3.471612 16 H 2.418227 3.913690 4.761765 4.166971 4.166180 17 H 2.419003 3.168908 4.167703 3.473433 2.980868 6 7 8 9 10 6 C 0.000000 7 H 1.093321 0.000000 8 H 1.093352 1.780133 0.000000 9 H 1.093316 1.780349 1.780308 0.000000 10 C 2.965958 3.170129 3.166207 3.913734 0.000000 11 H 3.913743 4.169320 4.164665 4.761365 1.093317 12 H 3.166382 3.472433 2.977116 4.164711 1.093352 13 H 3.169938 2.985127 3.471901 4.169246 1.093320 14 C 2.965583 3.913916 3.167907 3.166518 2.965581 15 H 3.168245 4.167074 3.472976 2.979820 3.913780 16 H 3.166794 4.166323 2.979766 3.469217 3.166919 17 H 3.913773 4.762226 4.166590 4.166029 3.168099 11 12 13 14 15 11 H 0.000000 12 H 1.780306 0.000000 13 H 1.780349 1.780134 0.000000 14 C 3.166707 3.167723 3.913909 0.000000 15 H 4.166125 4.166513 4.762229 1.093372 0.000000 16 H 3.469673 2.979705 4.166332 1.093308 1.780227 17 H 2.979869 3.472511 4.167036 1.093371 1.780314 16 17 16 H 0.000000 17 H 1.780231 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3099949 3.3084707 3.3078126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34287 -10.37615 -10.37612 -10.37612 -10.37610 Alpha occ. eigenvalues -- -6.80828 -4.96982 -4.96982 -4.96982 -0.99272 Alpha occ. eigenvalues -- -0.89090 -0.89084 -0.89076 -0.73301 -0.63376 Alpha occ. eigenvalues -- -0.63374 -0.63369 -0.60225 -0.60223 -0.57878 Alpha occ. eigenvalues -- -0.57873 -0.57872 -0.53934 -0.53928 -0.53923 Alpha virt. eigenvalues -- -0.11018 -0.11007 -0.10991 -0.10152 -0.05102 Alpha virt. eigenvalues -- -0.04131 -0.04130 -0.03829 -0.03822 -0.03816 Alpha virt. eigenvalues -- 0.00635 0.00638 0.00640 0.02553 0.02555 Alpha virt. eigenvalues -- 0.02559 0.19712 0.19722 0.19727 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29672 0.43567 0.43581 0.43595 Alpha virt. eigenvalues -- 0.46735 0.46745 0.46746 0.47406 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57663 0.57689 0.57719 0.68534 Alpha virt. eigenvalues -- 0.68547 0.68556 0.69732 0.69734 0.69739 Alpha virt. eigenvalues -- 0.71105 0.71608 0.71622 0.71623 0.74105 Alpha virt. eigenvalues -- 0.74107 0.81603 0.81611 0.81613 1.09529 Alpha virt. eigenvalues -- 1.09566 1.09602 1.22821 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23847 1.30720 1.30721 1.50505 1.50575 Alpha virt. eigenvalues -- 1.50643 1.75105 1.85230 1.85234 1.85235 Alpha virt. eigenvalues -- 1.85331 1.87433 1.87434 1.88004 1.88005 Alpha virt. eigenvalues -- 1.88014 1.93266 1.93270 1.93272 1.96522 Alpha virt. eigenvalues -- 1.96533 1.96535 2.14666 2.14672 2.14684 Alpha virt. eigenvalues -- 2.19087 2.19098 2.19104 2.19394 2.19398 Alpha virt. eigenvalues -- 2.41971 2.47508 2.47513 2.47521 2.61126 Alpha virt. eigenvalues -- 2.61129 2.65353 2.65353 2.65368 2.67366 Alpha virt. eigenvalues -- 2.67385 2.67389 2.95813 3.00638 3.00639 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22455 3.22456 3.24326 Alpha virt. eigenvalues -- 3.24329 3.25152 3.25155 3.25157 3.34968 Alpha virt. eigenvalues -- 4.26248 4.27335 4.27341 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150127 0.345240 -0.021415 -0.021429 -0.021429 0.345302 2 C 0.345240 5.135733 0.377510 0.377507 0.377507 -0.032211 3 H -0.021415 0.377510 0.483989 -0.016367 -0.016366 -0.001784 4 H -0.021429 0.377507 -0.016367 0.484043 -0.016355 -0.001797 5 H -0.021429 0.377507 -0.016366 -0.016355 0.484042 0.001666 6 C 0.345302 -0.032211 -0.001784 -0.001797 0.001666 5.135809 7 H -0.021442 -0.001790 0.000781 -0.000138 0.000006 0.377533 8 H -0.021392 0.001666 0.000005 0.000006 -0.000029 0.377473 9 H -0.021444 -0.001787 -0.000136 0.000782 0.000005 0.377509 10 C 0.345302 -0.032211 -0.001791 0.001666 -0.001791 -0.032281 11 H -0.021446 -0.001786 -0.000137 0.000005 0.000780 0.001669 12 H -0.021392 0.001666 0.000006 -0.000029 0.000006 -0.001812 13 H -0.021441 -0.001791 0.000783 0.000006 -0.000137 -0.001778 14 C 0.345367 -0.032263 0.001667 -0.001795 -0.001802 -0.032282 15 H -0.021426 -0.001789 0.000006 0.000783 -0.000138 -0.001792 16 H -0.021420 0.001669 -0.000029 0.000006 0.000006 -0.001800 17 H -0.021424 -0.001791 0.000006 -0.000137 0.000786 0.001668 7 8 9 10 11 12 1 P -0.021442 -0.021392 -0.021444 0.345302 -0.021446 -0.021392 2 C -0.001790 0.001666 -0.001787 -0.032211 -0.001786 0.001666 3 H 0.000781 0.000005 -0.000136 -0.001791 -0.000137 0.000006 4 H -0.000138 0.000006 0.000782 0.001666 0.000005 -0.000029 5 H 0.000006 -0.000029 0.000005 -0.001791 0.000780 0.000006 6 C 0.377533 0.377473 0.377509 -0.032281 0.001669 -0.001812 7 H 0.483997 -0.016375 -0.016349 -0.001777 0.000005 -0.000137 8 H -0.016375 0.484105 -0.016365 -0.001812 0.000006 0.000791 9 H -0.016349 -0.016365 0.484070 0.001669 -0.000029 0.000006 10 C -0.001777 -0.001812 0.001669 5.135808 0.377511 0.377473 11 H 0.000005 0.000006 -0.000029 0.377511 0.484068 -0.016365 12 H -0.000137 0.000791 0.000006 0.377473 -0.016365 0.484105 13 H 0.000780 -0.000138 0.000005 0.377532 -0.016349 -0.016375 14 C 0.001668 -0.001800 -0.001802 -0.032282 -0.001801 -0.001800 15 H 0.000006 -0.000137 0.000789 0.001668 0.000006 0.000006 16 H 0.000006 0.000786 -0.000138 -0.001800 -0.000138 0.000786 17 H -0.000029 0.000006 0.000006 -0.001793 0.000789 -0.000137 13 14 15 16 17 1 P -0.021441 0.345367 -0.021426 -0.021420 -0.021424 2 C -0.001791 -0.032263 -0.001789 0.001669 -0.001791 3 H 0.000783 0.001667 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001795 0.000783 0.000006 -0.000137 5 H -0.000137 -0.001802 -0.000138 0.000006 0.000786 6 C -0.001778 -0.032282 -0.001792 -0.001800 0.001668 7 H 0.000780 0.001668 0.000006 0.000006 -0.000029 8 H -0.000138 -0.001800 -0.000137 0.000786 0.000006 9 H 0.000005 -0.001802 0.000789 -0.000138 0.000006 10 C 0.377532 -0.032282 0.001668 -0.001800 -0.001793 11 H -0.016349 -0.001801 0.000006 -0.000138 0.000789 12 H -0.016375 -0.001800 0.000006 0.000786 -0.000137 13 H 0.483999 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135915 0.377502 0.377487 0.377500 15 H -0.000029 0.377502 0.484081 -0.016372 -0.016363 16 H 0.000006 0.377487 -0.016372 0.484159 -0.016372 17 H 0.000006 0.377500 -0.016363 -0.016372 0.484083 Mulliken atomic charges: 1 1 P 0.725762 2 C -0.511080 3 H 0.193274 4 H 0.193243 5 H 0.193243 6 C -0.511093 7 H 0.193255 8 H 0.193203 9 H 0.193208 10 C -0.511092 11 H 0.193211 12 H 0.193203 13 H 0.193253 14 C -0.511148 15 H 0.193200 16 H 0.193159 17 H 0.193198 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725762 2 C 0.068680 6 C 0.068575 10 C 0.068575 14 C 0.068409 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 759.2441 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1773 Y= 3.1768 Z= 0.0000 Tot= 4.4930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1565 YY= -29.1654 ZZ= -31.2648 XY= -2.0982 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7057 YY= 0.6968 ZZ= -1.4026 XY= -2.0982 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.3006 YYY= -62.2360 ZZZ= -0.0023 XYY= 20.4306 XXY= -19.2639 XXZ= 0.0000 XZZ= 21.8220 YZZ= -19.0503 YYZ= 0.0021 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1529 YYYY= -320.2882 ZZZZ= -235.0127 XXXY= 38.4856 XXXZ= -0.0003 YYYX= 37.8173 YYYZ= 0.0043 ZZZX= 0.0079 ZZZY= -0.0011 XXYY= -110.2042 XXZZ= -97.5177 YYZZ= -89.8204 XXYZ= -0.0003 YYXZ= -0.0084 ZZXY= 18.9177 N-N= 2.626701404997D+02 E-N=-1.693556745677D+03 KE= 4.978531822815D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\PCH34 Op timisation\\1,1\P,-0.66182174,0.6615597745,0.0000022398\C,-2.478117056 8,0.6610263373,-0.000005474\H,-2.8517724908,1.6885174938,0.001231865\H ,-2.8503295359,0.1479298681,-0.8908268651\H,-2.8503437378,0.1457746549 ,0.8895650597\C,-0.0550135454,1.5170646505,-1.4829381859\H,-0.41587873 06,2.5490694445,-1.4925778363\H,1.0383117083,1.5223333632,-1.488423224 2\H,-0.413188133,1.0060382703,-2.3806592099\C,-0.05501342,1.5169298547 ,1.4830201423\H,-0.413493313,1.0060535568,2.3807052908\H,1.0383126041, 1.52186607,1.4886923404\H,-0.415568455,2.5490436446,1.4925490015\C,-0. 0560216564,-1.0511632153,-0.0000735673\H,-0.4159737318,-1.574233339,-0 .8901828165\H,1.0372567146,-1.0591822433,-0.000209577\H,-0.4157591407, -1.5742178455,0.8901308567\\Version=EM64L-G09RevC.01\HF=-500.8270033\R MSD=6.644e-09\RMSF=1.636e-05\Dipole=-0.0005689,0.000557,0.\Quadrupole= 0.5247063,0.5180557,-1.042762,-1.5599257,0.0000125,-0.0000025\PG=C01 [ X(C4H12P1)]\\@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 5 minutes 47.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 19:06:27 2013.