Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69712/Gau-31118.inp -scrdir=/home/scan-user-1/run/69712/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31119. 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.3661328.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 = 0 Multiplicity = 2 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(2) 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 26 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.856276925 A.U. after 65 cycles Convg = 0.7950D-08 -V/T = 2.0042 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.09865 -10.17265 -10.17264 -10.17262 -10.14222 Alpha occ. eigenvalues -- -6.56217 -4.72518 -4.72518 -4.72267 -0.78033 Alpha occ. eigenvalues -- -0.69711 -0.69709 -0.69252 -0.53149 -0.43796 Alpha occ. eigenvalues -- -0.43770 -0.43770 -0.41104 -0.41103 -0.39336 Alpha occ. eigenvalues -- -0.38742 -0.38742 -0.33306 -0.33306 -0.33255 Alpha occ. eigenvalues -- 0.04175 Alpha virt. eigenvalues -- 0.07471 0.09315 0.09315 0.13997 0.13997 Alpha virt. eigenvalues -- 0.14280 0.15103 0.15104 0.15159 0.18632 Alpha virt. eigenvalues -- 0.18838 0.18839 0.20624 0.20819 0.20819 Alpha virt. eigenvalues -- 0.39585 0.39586 0.39748 0.43539 0.43539 Alpha virt. eigenvalues -- 0.49614 0.62359 0.62461 0.62461 0.65076 Alpha virt. eigenvalues -- 0.65216 0.65216 0.65671 0.75663 0.75995 Alpha virt. eigenvalues -- 0.75997 0.78778 0.78778 0.87961 0.88080 Alpha virt. eigenvalues -- 0.88080 0.89128 0.89567 0.89568 0.91425 Alpha virt. eigenvalues -- 0.91999 0.92000 0.92309 0.93787 0.93788 Alpha virt. eigenvalues -- 1.03008 1.03008 1.03181 1.29926 1.29928 Alpha virt. eigenvalues -- 1.30148 1.42368 1.42724 1.42900 1.42901 Alpha virt. eigenvalues -- 1.50851 1.50851 1.69970 1.69986 1.69986 Alpha virt. eigenvalues -- 1.95867 2.04715 2.04716 2.04741 2.05618 Alpha virt. eigenvalues -- 2.08885 2.08886 2.09656 2.09816 2.09817 Alpha virt. eigenvalues -- 2.15960 2.16319 2.16320 2.17932 2.17932 Alpha virt. eigenvalues -- 2.18208 2.35957 2.36392 2.36393 2.40824 Alpha virt. eigenvalues -- 2.40999 2.40999 2.42219 2.42220 2.63175 Alpha virt. eigenvalues -- 2.68774 2.68775 2.69270 2.85231 2.85232 Alpha virt. eigenvalues -- 2.89241 2.89439 2.89440 2.91134 2.91450 Alpha virt. eigenvalues -- 2.91451 3.22465 3.26643 3.26644 3.27349 Alpha virt. eigenvalues -- 3.46298 3.46434 3.46434 3.48181 3.48182 Alpha virt. eigenvalues -- 3.48440 3.49087 3.49087 3.58322 4.46530 Alpha virt. eigenvalues -- 4.47640 4.47641 4.48628 Beta occ. eigenvalues -- -77.09705 -10.17277 -10.17275 -10.17273 -10.13557 Beta occ. eigenvalues -- -6.56040 -4.72408 -4.72408 -4.71725 -0.77152 Beta occ. eigenvalues -- -0.69487 -0.69485 -0.68460 -0.52349 -0.43438 Beta occ. eigenvalues -- -0.43437 -0.42876 -0.40727 -0.40727 -0.39204 Beta occ. eigenvalues -- -0.38334 -0.38334 -0.32876 -0.32875 -0.31878 Beta virt. eigenvalues -- 0.07825 0.09751 0.09753 0.11690 0.14205 Beta virt. eigenvalues -- 0.14207 0.14654 0.15716 0.15717 0.16284 Beta virt. eigenvalues -- 0.19102 0.19103 0.20322 0.20761 0.21367 Beta virt. eigenvalues -- 0.21368 0.39981 0.39981 0.40730 0.44016 Beta virt. eigenvalues -- 0.44017 0.50612 0.62738 0.62740 0.64099 Beta virt. eigenvalues -- 0.65461 0.65462 0.65687 0.66256 0.75734 Beta virt. eigenvalues -- 0.76217 0.76219 0.79705 0.79707 0.88343 Beta virt. eigenvalues -- 0.88343 0.88447 0.89232 0.90074 0.90075 Beta virt. eigenvalues -- 0.91768 0.92477 0.92478 0.93287 0.94204 Beta virt. eigenvalues -- 0.94205 1.03636 1.03637 1.04574 1.30207 Beta virt. eigenvalues -- 1.30209 1.30556 1.42489 1.43199 1.43199 Beta virt. eigenvalues -- 1.43286 1.51228 1.51229 1.70372 1.70373 Beta virt. eigenvalues -- 1.70552 1.96219 2.05078 2.05079 2.05097 Beta virt. eigenvalues -- 2.05648 2.09141 2.09143 2.10049 2.10099 Beta virt. eigenvalues -- 2.10099 2.16098 2.16696 2.16697 2.18211 Beta virt. eigenvalues -- 2.18211 2.18868 2.36203 2.36847 2.36848 Beta virt. eigenvalues -- 2.41284 2.41285 2.41466 2.42741 2.42741 Beta virt. eigenvalues -- 2.63470 2.69090 2.69091 2.69490 2.85549 Beta virt. eigenvalues -- 2.85549 2.89611 2.89722 2.89722 2.91410 Beta virt. eigenvalues -- 2.91830 2.91831 3.22806 3.26988 3.26990 Beta virt. eigenvalues -- 3.27707 3.46653 3.46653 3.46744 3.48590 Beta virt. eigenvalues -- 3.48591 3.48592 3.49514 3.49514 3.59179 Beta virt. eigenvalues -- 4.46673 4.47722 4.47723 4.49576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 15.425217 0.262579 -0.203573 -0.012619 -0.012620 0.261283 2 C 0.262579 5.198110 0.458336 0.328206 0.327250 0.003206 3 H -0.203573 0.458336 0.703338 -0.057482 -0.057940 0.008666 4 H -0.012619 0.328206 -0.057482 0.614143 -0.001980 -0.008627 5 H -0.012620 0.327250 -0.057940 -0.001980 0.615570 0.000010 6 C 0.261283 0.003206 0.008666 -0.008627 0.000010 5.199972 7 H -0.203499 0.008586 0.010492 -0.002429 -0.000499 0.458766 8 H -0.012370 0.000033 -0.000497 0.000292 0.000022 0.327374 9 H -0.012479 -0.008630 -0.002440 0.004398 0.000296 0.327304 10 C 0.261206 0.003312 0.008692 0.000034 -0.008702 0.003390 11 H -0.012370 -0.008666 -0.002456 0.000291 0.004431 0.000017 12 H -0.012373 0.000034 -0.000497 0.000021 0.000294 -0.008650 13 H -0.203723 0.008625 0.010534 -0.000494 -0.002448 0.008671 14 C -1.218297 -0.159774 -0.008410 0.022033 0.022412 -0.160323 15 H 0.125503 0.007906 0.000590 -0.002888 -0.001774 0.007944 16 H 0.125654 0.004580 0.000089 -0.000358 -0.000364 0.007966 17 H 0.125115 0.007891 0.000590 -0.001738 -0.002940 0.004579 7 8 9 10 11 12 1 P -0.203499 -0.012370 -0.012479 0.261206 -0.012370 -0.012373 2 C 0.008586 0.000033 -0.008630 0.003312 -0.008666 0.000034 3 H 0.010492 -0.000497 -0.002440 0.008692 -0.002456 -0.000497 4 H -0.002429 0.000292 0.004398 0.000034 0.000291 0.000021 5 H -0.000499 0.000022 0.000296 -0.008702 0.004431 0.000294 6 C 0.458766 0.327374 0.327304 0.003390 0.000017 -0.008650 7 H 0.702849 -0.057667 -0.057740 0.008648 -0.000498 -0.002431 8 H -0.057667 0.614912 -0.001918 -0.008662 0.000294 0.004400 9 H -0.057740 -0.001918 0.615107 0.000019 0.000022 0.000293 10 C 0.008648 -0.008662 0.000019 5.199939 0.327260 0.327614 11 H -0.000498 0.000294 0.000022 0.327260 0.615152 -0.001963 12 H -0.002431 0.004400 0.000293 0.327614 -0.001963 0.614615 13 H 0.010499 -0.002442 -0.000498 0.458712 -0.057781 -0.057604 14 C -0.008394 0.022240 0.022297 -0.160320 0.022287 0.022174 15 H 0.000590 -0.001758 -0.002929 0.004586 -0.000362 -0.000360 16 H 0.000591 -0.002927 -0.001766 0.007962 -0.001765 -0.002917 17 H 0.000088 -0.000360 -0.000361 0.007930 -0.002921 -0.001752 13 14 15 16 17 1 P -0.203723 -1.218297 0.125503 0.125654 0.125115 2 C 0.008625 -0.159774 0.007906 0.004580 0.007891 3 H 0.010534 -0.008410 0.000590 0.000089 0.000590 4 H -0.000494 0.022033 -0.002888 -0.000358 -0.001738 5 H -0.002448 0.022412 -0.001774 -0.000364 -0.002940 6 C 0.008671 -0.160323 0.007944 0.007966 0.004579 7 H 0.010499 -0.008394 0.000590 0.000591 0.000088 8 H -0.002442 0.022240 -0.001758 -0.002927 -0.000360 9 H -0.000498 0.022297 -0.002929 -0.001766 -0.000361 10 C 0.458712 -0.160320 0.004586 0.007962 0.007930 11 H -0.057781 0.022287 -0.000362 -0.001765 -0.002921 12 H -0.057604 0.022174 -0.000360 -0.002917 -0.001752 13 H 0.703049 -0.008400 0.000089 0.000591 0.000589 14 C -0.008400 7.515368 0.146527 0.146096 0.147160 15 H 0.000089 0.146527 0.626569 0.001335 0.001226 16 H 0.000591 0.146096 0.001335 0.626835 0.001272 17 H 0.000589 0.147160 0.001226 0.001272 0.626322 Mulliken atomic charges: 1 1 P 0.317364 2 C -0.441583 3 H 0.131968 4 H 0.119198 5 H 0.118984 6 C -0.441547 7 H 0.132048 8 H 0.119036 9 H 0.119026 10 C -0.441621 11 H 0.119026 12 H 0.119103 13 H 0.132030 14 C -0.364675 15 H 0.087207 16 H 0.087127 17 H 0.087309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.317364 2 C -0.071433 6 C -0.071438 10 C -0.071462 14 C -0.103032 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 P 2.688278 -0.099956 -0.179449 0.011219 0.011221 -0.101292 2 C -0.099956 0.147871 0.072590 -0.052429 -0.053379 0.029045 3 H -0.179449 0.072590 0.169369 -0.033739 -0.034195 0.010338 4 H 0.011219 -0.052429 -0.033739 0.061157 0.020092 -0.006764 5 H 0.011221 -0.053379 -0.034195 0.020092 0.062721 -0.001839 6 C -0.101292 0.029045 0.010338 -0.006764 -0.001839 0.149928 7 H -0.179362 0.010264 0.009437 -0.002285 -0.000501 0.073004 8 H 0.011464 -0.001817 -0.000498 0.000300 0.000066 -0.053249 9 H 0.011353 -0.006770 -0.002296 0.003429 0.000305 -0.053327 10 C -0.101359 0.029150 0.010377 -0.001816 -0.006850 0.029244 11 H 0.011465 -0.006810 -0.002311 0.000300 0.003466 -0.001833 12 H 0.011463 -0.001817 -0.000498 0.000065 0.000303 -0.006791 13 H -0.179594 0.010306 0.009475 -0.000495 -0.002305 0.010350 14 C -1.597606 -0.124787 -0.010254 0.023618 0.024007 -0.125329 15 H 0.149676 0.009620 0.000595 -0.003951 -0.001646 0.009662 16 H 0.149823 0.002530 0.000133 -0.000358 -0.000364 0.009683 17 H 0.149291 0.009610 0.000594 -0.001611 -0.004008 0.002530 7 8 9 10 11 12 1 P -0.179362 0.011464 0.011353 -0.101359 0.011465 0.011463 2 C 0.010264 -0.001817 -0.006770 0.029150 -0.006810 -0.001817 3 H 0.009437 -0.000498 -0.002296 0.010377 -0.002311 -0.000498 4 H -0.002285 0.000300 0.003429 -0.001816 0.000300 0.000065 5 H -0.000501 0.000066 0.000305 -0.006850 0.003466 0.000303 6 C 0.073004 -0.053249 -0.053327 0.029244 -0.001833 -0.006791 7 H 0.168818 -0.033924 -0.033993 0.010326 -0.000499 -0.002287 8 H -0.033924 0.061971 0.020152 -0.006803 0.000303 0.003433 9 H -0.033993 0.020152 0.062226 -0.001831 0.000066 0.000302 10 C 0.010326 -0.006803 -0.001831 0.149805 -0.053370 -0.053009 11 H -0.000499 0.000303 0.000066 -0.053370 0.062280 0.020108 12 H -0.002287 0.003433 0.000302 -0.053009 0.020108 0.061671 13 H 0.009442 -0.002298 -0.000499 0.072954 -0.034036 -0.033862 14 C -0.010239 0.023830 0.023887 -0.125324 0.023877 0.023764 15 H 0.000594 -0.001631 -0.003995 0.002537 -0.000362 -0.000360 16 H 0.000595 -0.003992 -0.001638 0.009679 -0.001637 -0.003982 17 H 0.000132 -0.000360 -0.000361 0.009648 -0.003986 -0.001624 13 14 15 16 17 1 P -0.179594 -1.597606 0.149676 0.149823 0.149291 2 C 0.010306 -0.124787 0.009620 0.002530 0.009610 3 H 0.009475 -0.010254 0.000595 0.000133 0.000594 4 H -0.000495 0.023618 -0.003951 -0.000358 -0.001611 5 H -0.002305 0.024007 -0.001646 -0.000364 -0.004008 6 C 0.010350 -0.125329 0.009662 0.009683 0.002530 7 H 0.009442 -0.010239 0.000594 0.000595 0.000132 8 H -0.002298 0.023830 -0.001631 -0.003992 -0.000360 9 H -0.000499 0.023887 -0.003995 -0.001638 -0.000361 10 C 0.072954 -0.125324 0.002537 0.009679 0.009648 11 H -0.034036 0.023877 -0.000362 -0.001637 -0.003986 12 H -0.033862 0.023764 -0.000360 -0.003982 -0.001624 13 H 0.169044 -0.010245 0.000132 0.000596 0.000593 14 C -0.010245 2.620127 -0.238505 -0.238937 -0.237858 15 H 0.000132 -0.238505 0.062587 0.025745 0.025642 16 H 0.000596 -0.238937 0.025745 0.062871 0.025688 17 H 0.000593 -0.237858 0.025642 0.025688 0.062286 Mulliken atomic spin densities: 1 1 P 0.766634 2 C -0.026779 3 H 0.019665 4 H 0.016732 5 H 0.017094 6 C -0.026642 7 H 0.019522 8 H 0.016947 9 H 0.017010 10 C -0.026641 11 H 0.017020 12 H 0.016878 13 H 0.019558 14 C 0.044025 15 H 0.036341 16 H 0.036432 17 H 0.036205 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 783.9186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1562 Y= 0.4417 Z= 0.0003 Tot= 0.4685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7152 YY= -43.5236 ZZ= -41.6125 XY= 0.4902 XZ= 0.0034 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5686 YY= -1.2398 ZZ= 0.6713 XY= 0.4902 XZ= 0.0034 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.0655 YYY= -78.6491 ZZZ= -0.0017 XYY= 27.0425 XXY= -26.9453 XXZ= -0.0118 XZZ= 25.1129 YZZ= -28.7066 YYZ= 0.0056 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -409.8350 YYYY= -404.4210 ZZZZ= -292.8763 XXXY= 56.7985 XXXZ= 0.0512 YYYX= 51.1143 YYYZ= 0.0019 ZZZX= 0.0170 ZZZY= -0.0014 XXYY= -133.9477 XXZZ= -113.1484 YYZZ= -119.7576 XXYZ= 0.0008 YYXZ= -0.0075 ZZXY= 18.5521 N-N= 2.637075032944D+02 E-N=-2.552903677385D+03 KE= 7.474195452682D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.03409 61.74010 22.03040 20.59428 2 C(13) 0.02246 25.24880 9.00940 8.42209 3 H(1) 0.01791 80.03908 28.55993 26.69816 4 H(1) 0.00501 22.40764 7.99560 7.47439 5 H(1) 0.00510 22.81349 8.14042 7.60976 6 C(13) 0.02296 25.81315 9.21077 8.61034 7 H(1) 0.01789 79.95215 28.52891 26.66917 8 H(1) 0.00504 22.53443 8.04085 7.51668 9 H(1) 0.00507 22.67511 8.09104 7.56360 10 C(13) 0.02285 25.68757 9.16596 8.56845 11 H(1) 0.00507 22.67827 8.09217 7.56466 12 H(1) 0.00503 22.49216 8.02576 7.50258 13 H(1) 0.01787 79.88754 28.50586 26.64761 14 C(13) 0.58503 657.68092 234.67690 219.37874 15 H(1) -0.00228 -10.19576 -3.63810 -3.40094 16 H(1) -0.00227 -10.15241 -3.62263 -3.38648 17 H(1) -0.00228 -10.18816 -3.63539 -3.39840 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.337711 0.842666 -0.504954 2 Atom 0.012696 0.000601 -0.013296 3 Atom 0.013239 -0.005122 -0.008117 4 Atom 0.008019 -0.004473 -0.003547 5 Atom 0.008035 -0.004486 -0.003549 6 Atom -0.009994 0.008668 0.001326 7 Atom -0.006461 0.002164 0.004297 8 Atom 0.000878 -0.002240 0.001362 9 Atom -0.004457 -0.004391 0.008848 10 Atom -0.009962 0.008666 0.001296 11 Atom -0.004455 -0.004391 0.008846 12 Atom 0.000872 -0.002237 0.001365 13 Atom -0.006460 0.002155 0.004305 14 Atom -0.037451 0.093516 -0.056065 15 Atom -0.015393 0.013518 0.001875 16 Atom 0.022344 -0.005921 -0.016423 17 Atom -0.015388 0.013502 0.001886 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.474807 0.000055 -0.000164 2 Atom -0.008272 0.000059 0.000050 3 Atom -0.004360 -0.000025 -0.000012 4 Atom 0.002130 0.004464 0.000284 5 Atom 0.002149 -0.004459 -0.000294 6 Atom -0.000898 -0.005037 -0.011272 7 Atom 0.002407 -0.004119 -0.009876 8 Atom 0.004068 -0.006290 -0.003655 9 Atom 0.000083 -0.001821 -0.003371 10 Atom -0.000884 0.005035 0.011263 11 Atom 0.000082 0.001820 0.003371 12 Atom 0.004062 0.006287 0.003655 13 Atom 0.002418 0.004118 0.009872 14 Atom -0.052848 0.000022 -0.000094 15 Atom 0.002969 0.003404 0.022123 16 Atom -0.017857 0.000008 -0.000003 17 Atom 0.002952 -0.003390 -0.022108 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5050 -109.172 -38.955 -36.416 0.9405 0.3314 0.0746 1 P(31) Bbb -0.5050 -109.163 -38.952 -36.413 -0.0704 -0.0247 0.9972 Bcc 1.0099 218.335 77.907 72.829 -0.3323 0.9432 -0.0001 Baa -0.0133 -1.784 -0.637 -0.595 -0.0042 -0.0061 1.0000 2 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.4526 0.8917 0.0074 Bcc 0.0169 2.267 0.809 0.756 0.8917 -0.4527 0.0010 Baa -0.0081 -4.331 -1.545 -1.445 0.0028 0.0080 1.0000 3 H(1) Bbb -0.0061 -3.257 -1.162 -1.086 0.2198 0.9755 -0.0085 Bcc 0.0142 7.588 2.708 2.531 0.9755 -0.2199 -0.0010 Baa -0.0054 -2.862 -1.021 -0.955 -0.3398 0.5748 0.7444 4 H(1) Bbb -0.0045 -2.394 -0.854 -0.799 0.0729 0.8052 -0.5885 Bcc 0.0099 5.257 1.876 1.753 0.9377 0.1457 0.3155 Baa -0.0054 -2.862 -1.021 -0.955 0.3392 -0.5824 0.7388 5 H(1) Bbb -0.0045 -2.403 -0.857 -0.802 0.0749 0.7995 0.5959 Bcc 0.0099 5.265 1.879 1.756 0.9377 0.1468 -0.3148 Baa -0.0134 -1.798 -0.642 -0.600 0.8163 0.2888 0.5003 6 C(13) Bbb -0.0036 -0.489 -0.174 -0.163 -0.5714 0.5311 0.6256 Bcc 0.0170 2.287 0.816 0.763 0.0850 0.7965 -0.5986 Baa -0.0081 -4.339 -1.548 -1.447 0.8167 0.2885 0.4998 7 H(1) Bbb -0.0061 -3.249 -1.159 -1.084 -0.5332 0.7085 0.4622 Bcc 0.0142 7.588 2.708 2.531 -0.2208 -0.6440 0.7325 Baa -0.0054 -2.866 -1.022 -0.956 0.7636 -0.4349 0.4773 8 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 0.0863 0.8013 0.5920 Bcc 0.0099 5.268 1.880 1.757 -0.6399 -0.4108 0.6494 Baa -0.0054 -2.865 -1.022 -0.956 0.4413 0.8588 0.2602 9 H(1) Bbb -0.0045 -2.407 -0.859 -0.803 0.8887 -0.4584 0.0055 Bcc 0.0099 5.272 1.881 1.759 -0.1240 -0.2288 0.9656 Baa -0.0134 -1.795 -0.640 -0.599 0.8153 0.2891 -0.5017 10 C(13) Bbb -0.0036 -0.490 -0.175 -0.163 0.5727 -0.5305 0.6250 Bcc 0.0170 2.284 0.815 0.762 0.0855 0.7969 0.5980 Baa -0.0054 -2.865 -1.022 -0.956 0.4404 0.8593 -0.2601 11 H(1) Bbb -0.0045 -2.406 -0.858 -0.802 0.8892 -0.4574 -0.0057 Bcc 0.0099 5.271 1.881 1.758 0.1239 0.2288 0.9656 Baa -0.0054 -2.863 -1.022 -0.955 0.7640 -0.4327 -0.4786 12 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 0.0844 0.8025 -0.5907 Bcc 0.0099 5.264 1.878 1.756 0.6396 0.4109 0.6496 Baa -0.0081 -4.334 -1.547 -1.446 0.8182 0.2863 -0.4985 13 H(1) Bbb -0.0061 -3.254 -1.161 -1.085 -0.5307 0.7097 -0.4634 Bcc 0.0142 7.588 2.708 2.531 0.2211 0.6437 0.7326 Baa -0.0561 -7.530 -2.687 -2.512 0.9234 0.3263 0.2021 14 C(13) Bbb -0.0561 -7.523 -2.684 -2.509 -0.1907 -0.0668 0.9794 Bcc 0.1122 15.054 5.372 5.021 -0.3330 0.9429 -0.0006 Baa -0.0164 -8.768 -3.129 -2.925 0.8150 0.2898 -0.5017 15 H(1) Bbb -0.0146 -7.770 -2.772 -2.592 0.5715 -0.5442 0.6141 Bcc 0.0310 16.538 5.901 5.516 0.0951 0.7873 0.6092 Baa -0.0164 -8.763 -3.127 -2.923 -0.0004 -0.0004 1.0000 16 H(1) Bbb -0.0146 -7.769 -2.772 -2.591 0.4356 0.9002 0.0005 Bcc 0.0310 16.532 5.899 5.514 0.9002 -0.4356 0.0002 Baa -0.0164 -8.761 -3.126 -2.922 0.8162 0.2891 0.5003 17 H(1) Bbb -0.0146 -7.764 -2.770 -2.590 -0.5700 0.5447 0.6151 Bcc 0.0310 16.525 5.896 5.512 0.0947 0.7872 -0.6094 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.026672461 0.074790334 -0.000056545 2 6 0.020399253 -0.013590679 0.000016118 3 1 -0.011238872 0.016519615 0.000050709 4 1 -0.012653550 -0.009286041 -0.014795948 5 1 -0.012750628 -0.009375032 0.014792505 6 6 -0.000349488 -0.020923918 0.012620823 7 1 -0.004062785 0.019005185 -0.004319533 8 1 0.020730092 0.002525399 -0.005670972 9 1 -0.003415263 -0.006061057 -0.020491312 10 6 -0.000368466 -0.020926152 -0.012637704 11 1 -0.003420422 -0.006060512 0.020493522 12 1 0.020716237 0.002517505 0.005664475 13 1 -0.004075443 0.019015782 0.004321171 14 6 0.008167762 -0.022842839 0.000017279 15 1 -0.006464371 -0.011799245 -0.017407042 16 1 0.021910606 -0.001710330 -0.000001250 17 1 -0.006452201 -0.011798014 0.017403705 ------------------------------------------------------------------- Cartesian Forces: Max 0.074790334 RMS 0.016650758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051117257 RMS 0.011011519 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=-3.63924892D-02 EMin= 8.99690521D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.06831146 RMS(Int)= 0.00146520 Iteration 2 RMS(Cart)= 0.00104337 RMS(Int)= 0.00087942 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00087942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 0.01624 0.00000 0.05245 0.05245 3.49175 R2 3.43930 0.01631 0.00000 0.05268 0.05268 3.49198 R3 3.43930 0.01628 0.00000 0.05257 0.05257 3.49187 R4 3.43930 0.05112 0.00000 0.16506 0.16506 3.60436 R5 2.02201 0.01933 0.00000 0.04314 0.04314 2.06515 R6 2.02201 0.02067 0.00000 0.04612 0.04612 2.06812 R7 2.02201 0.02074 0.00000 0.04628 0.04628 2.06829 R8 2.02201 0.01927 0.00000 0.04299 0.04299 2.06499 R9 2.02201 0.02074 0.00000 0.04627 0.04627 2.06828 R10 2.02201 0.02073 0.00000 0.04625 0.04625 2.06826 R11 2.02201 0.02073 0.00000 0.04625 0.04625 2.06826 R12 2.02201 0.02072 0.00000 0.04624 0.04624 2.06825 R13 2.02201 0.01928 0.00000 0.04302 0.04302 2.06503 R14 2.02201 0.02194 0.00000 0.04895 0.04895 2.07095 R15 2.02201 0.02190 0.00000 0.04886 0.04886 2.07087 R16 2.02201 0.02193 0.00000 0.04893 0.04893 2.07094 A1 1.91063 0.00481 0.00000 0.04919 0.04524 1.95587 A2 1.91063 0.00477 0.00000 0.04890 0.04494 1.95558 A3 1.91063 -0.00473 0.00000 -0.04849 -0.04700 1.86364 A4 1.91063 0.00479 0.00000 0.04877 0.04478 1.95541 A5 1.91063 -0.00483 0.00000 -0.04921 -0.04773 1.86291 A6 1.91063 -0.00481 0.00000 -0.04917 -0.04769 1.86294 A7 1.91063 0.00478 0.00000 0.02255 0.02219 1.93282 A8 1.91063 0.00634 0.00000 0.02922 0.02883 1.93946 A9 1.91063 0.00647 0.00000 0.02986 0.02947 1.94010 A10 1.91063 -0.00547 0.00000 -0.02504 -0.02537 1.88526 A11 1.91063 -0.00551 0.00000 -0.02519 -0.02554 1.88509 A12 1.91063 -0.00660 0.00000 -0.03140 -0.03180 1.87883 A13 1.91063 0.00466 0.00000 0.02197 0.02162 1.93225 A14 1.91063 0.00642 0.00000 0.02962 0.02923 1.93986 A15 1.91063 0.00646 0.00000 0.02985 0.02945 1.94008 A16 1.91063 -0.00546 0.00000 -0.02508 -0.02541 1.88522 A17 1.91063 -0.00544 0.00000 -0.02486 -0.02519 1.88544 A18 1.91063 -0.00663 0.00000 -0.03150 -0.03191 1.87872 A19 1.91063 0.00646 0.00000 0.02984 0.02945 1.94008 A20 1.91063 0.00641 0.00000 0.02956 0.02917 1.93981 A21 1.91063 0.00465 0.00000 0.02197 0.02161 1.93225 A22 1.91063 -0.00663 0.00000 -0.03147 -0.03188 1.87875 A23 1.91063 -0.00545 0.00000 -0.02487 -0.02521 1.88542 A24 1.91063 -0.00545 0.00000 -0.02503 -0.02536 1.88528 A25 1.91063 0.00178 0.00000 0.00828 0.00825 1.91888 A26 1.91063 0.00172 0.00000 0.00798 0.00794 1.91857 A27 1.91063 0.00179 0.00000 0.00833 0.00829 1.91892 A28 1.91063 -0.00176 0.00000 -0.00819 -0.00823 1.90241 A29 1.91063 -0.00177 0.00000 -0.00818 -0.00821 1.90242 A30 1.91063 -0.00176 0.00000 -0.00821 -0.00825 1.90238 D1 -1.04914 -0.00586 0.00000 -0.05994 -0.06056 -1.10970 D2 1.04526 -0.00575 0.00000 -0.05890 -0.05955 0.98571 D3 3.13965 -0.00600 0.00000 -0.06118 -0.06179 3.07786 D4 1.04526 0.00587 0.00000 0.05986 0.06049 1.10575 D5 3.13965 0.00598 0.00000 0.06090 0.06151 -3.08202 D6 -1.04914 0.00573 0.00000 0.05862 0.05927 -0.98987 D7 3.13965 0.00000 0.00000 -0.00010 -0.00010 3.13956 D8 -1.04914 0.00011 0.00000 0.00093 0.00092 -1.04822 D9 1.04526 -0.00013 0.00000 -0.00134 -0.00132 1.04394 D10 1.04695 0.00585 0.00000 0.05981 0.06044 1.10739 D11 3.14134 0.00594 0.00000 0.06068 0.06129 -3.08055 D12 -1.04745 0.00571 0.00000 0.05852 0.05917 -0.98828 D13 -1.04745 -0.00587 0.00000 -0.06007 -0.06070 -1.10815 D14 1.04695 -0.00577 0.00000 -0.05920 -0.05985 0.98709 D15 3.14134 -0.00601 0.00000 -0.06136 -0.06198 3.07936 D16 3.14134 0.00005 0.00000 0.00041 0.00041 -3.14143 D17 -1.04745 0.00014 0.00000 0.00129 0.00126 -1.04618 D18 1.04695 -0.00009 0.00000 -0.00088 -0.00086 1.04609 D19 1.04704 -0.00572 0.00000 -0.05854 -0.05919 0.98785 D20 3.14143 -0.00595 0.00000 -0.06071 -0.06131 3.08012 D21 -1.04736 -0.00586 0.00000 -0.05981 -0.06044 -1.10779 D22 3.14143 0.00602 0.00000 0.06151 0.06212 -3.07963 D23 -1.04736 0.00579 0.00000 0.05934 0.05999 -0.98736 D24 1.04704 0.00589 0.00000 0.06024 0.06087 1.10791 D25 -1.04736 0.00009 0.00000 0.00100 0.00098 -1.04637 D26 1.04704 -0.00014 0.00000 -0.00116 -0.00114 1.04589 D27 3.14143 -0.00004 0.00000 -0.00026 -0.00027 3.14117 D28 1.04708 0.00002 0.00000 0.00017 0.00018 1.04726 D29 3.14148 0.00001 0.00000 0.00010 0.00010 3.14157 D30 -1.04732 0.00000 0.00000 0.00002 0.00002 -1.04730 D31 -1.04732 -0.00002 0.00000 -0.00024 -0.00023 -1.04755 D32 1.04708 -0.00003 0.00000 -0.00032 -0.00031 1.04677 D33 3.14148 -0.00004 0.00000 -0.00040 -0.00039 3.14108 D34 3.14147 0.00002 0.00000 0.00027 0.00026 -3.14145 D35 -1.04732 0.00001 0.00000 0.00019 0.00018 -1.04714 D36 1.04708 0.00000 0.00000 0.00011 0.00010 1.04718 Item Value Threshold Converged? Maximum Force 0.051117 0.000450 NO RMS Force 0.011012 0.000300 NO Maximum Displacement 0.246872 0.001800 NO RMS Displacement 0.067734 0.001200 NO Predicted change in Energy=-2.103364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.687556 0.735268 -0.000046 2 6 0 -2.533249 0.647977 0.000173 3 1 0 -2.968141 1.650545 0.002248 4 1 0 -2.903235 0.120334 -0.884374 5 1 0 -2.903537 0.116705 0.882527 6 6 0 -0.030540 1.532204 -1.532320 7 1 0 -0.358341 2.572568 -1.597812 8 1 0 1.063809 1.520667 -1.545228 9 1 0 -0.378381 1.010369 -2.429296 10 6 0 -0.030701 1.532231 1.532216 11 1 0 -0.378847 1.010586 2.429189 12 1 0 1.063626 1.520423 1.545304 13 1 0 -0.358314 2.572684 1.597514 14 6 0 -0.051302 -1.062826 -0.000022 15 1 0 -0.412248 -1.587079 -0.892142 16 1 0 1.044521 -1.071241 -0.000170 17 1 0 -0.411979 -1.587004 0.892240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847756 0.000000 3 H 2.457398 1.092830 0.000000 4 H 2.463617 1.094404 1.769705 0.000000 5 H 2.464168 1.094492 1.769669 1.766905 0.000000 6 C 1.847874 3.064954 3.316384 3.265821 4.011139 7 H 2.457012 3.314790 3.197089 3.605403 4.319880 8 H 2.464085 4.011069 4.320667 4.258531 4.858490 9 H 2.464249 3.267584 3.609583 3.090927 4.259486 10 C 1.847819 3.064605 3.314114 4.010587 3.267873 11 H 2.464201 3.266963 3.606110 4.259669 3.092773 12 H 2.463983 4.010747 4.318923 4.857938 4.260056 13 H 2.456969 3.314564 3.194748 4.318612 3.608490 14 C 1.907345 3.014450 3.983759 3.211770 3.210207 15 H 2.502984 3.207857 4.220750 3.019990 3.501264 16 H 2.502712 3.969401 4.848667 4.217397 4.216341 17 H 2.503011 3.207914 4.219925 3.503957 3.018373 6 7 8 9 10 6 C 0.000000 7 H 1.092748 0.000000 8 H 1.094485 1.769681 0.000000 9 H 1.094473 1.769811 1.766887 0.000000 10 C 3.064536 3.314623 3.266305 4.010835 0.000000 11 H 4.010855 4.319369 4.258806 4.858485 1.094477 12 H 3.266360 3.606685 3.090532 4.258754 1.094469 13 H 3.314498 3.195327 3.606384 4.319309 1.092765 14 C 3.013728 3.982876 3.210229 3.210373 3.013719 15 H 3.207095 4.219424 3.501906 3.018399 3.969028 16 H 3.206426 4.218747 3.017542 3.501201 3.206615 17 H 3.969062 4.848224 4.216256 4.216643 3.206957 11 12 13 14 15 11 H 0.000000 12 H 1.766894 0.000000 13 H 1.769817 1.769715 0.000000 14 C 3.210512 3.210027 3.982878 0.000000 15 H 4.216660 4.216149 4.848188 1.095902 0.000000 16 H 3.501681 3.017545 4.218854 1.095855 1.784342 17 H 3.018407 3.501429 4.219395 1.095893 1.784382 16 17 16 H 0.000000 17 H 1.784321 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1818070 3.1812653 3.1047558 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 257.3154379443 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7526 S= 0.5013 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.883207675 A.U. after 24 cycles Convg = 0.6102D-08 -V/T = 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7520 S= 0.5010 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7520, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.028192441 0.079580910 0.000022303 2 6 0.002286753 -0.013429865 0.000077246 3 1 0.003301967 -0.003040902 -0.000005996 4 1 -0.004185361 -0.004789991 -0.005743994 5 1 -0.004272844 -0.004885553 0.005765757 6 6 0.005663667 -0.012410304 -0.002128613 7 1 0.000309042 -0.004039791 0.001838333 8 1 0.008376333 -0.000369001 -0.001942549 9 1 -0.000996684 -0.003691880 -0.007755417 10 6 0.005540757 -0.012359960 0.002060456 11 1 -0.000989187 -0.003691763 0.007756901 12 1 0.008320493 -0.000378002 0.001912090 13 1 0.000322099 -0.004025692 -0.001806241 14 6 0.004838605 -0.013475348 -0.000044339 15 1 0.000230158 0.000440527 0.000624169 16 1 -0.000770073 0.000098127 -0.000004084 17 1 0.000216714 0.000468488 -0.000626021 ------------------------------------------------------------------- Cartesian Forces: Max 0.079580910 RMS 0.012836649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013260295 RMS 0.005573634 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= -2.69D-02 DEPred=-2.10D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1769D+00 Trust test= 1.28D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.01891 Eigenvalues --- 0.05785 0.05793 0.05865 0.05866 0.05867 Eigenvalues --- 0.05892 0.05895 0.05895 0.06068 0.06070 Eigenvalues --- 0.14620 0.14624 0.15733 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16978 0.24602 Eigenvalues --- 0.24602 0.24602 0.26206 0.35217 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.54794 RFO step: Lambda=-1.78782427D-02 EMin= 8.99689819D-03 Quartic linear search produced a step of 0.43664. Iteration 1 RMS(Cart)= 0.10498748 RMS(Int)= 0.00636298 Iteration 2 RMS(Cart)= 0.00736170 RMS(Int)= 0.00493191 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00493190 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00493190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49175 0.00410 0.02290 0.02175 0.04465 3.53640 R2 3.49198 0.00418 0.02300 0.02215 0.04515 3.53713 R3 3.49187 0.00410 0.02295 0.02174 0.04469 3.53656 R4 3.60436 0.01326 0.07207 0.07012 0.14219 3.74655 R5 2.06515 -0.00410 0.01884 -0.00705 0.01179 2.07694 R6 2.06812 0.00836 0.02014 0.03317 0.05331 2.12143 R7 2.06829 0.00846 0.02021 0.03351 0.05372 2.12201 R8 2.06499 -0.00405 0.01877 -0.00691 0.01186 2.07685 R9 2.06828 0.00840 0.02020 0.03332 0.05352 2.12180 R10 2.06826 0.00843 0.02019 0.03341 0.05360 2.12186 R11 2.06826 0.00843 0.02020 0.03341 0.05360 2.12186 R12 2.06825 0.00835 0.02019 0.03314 0.05333 2.12158 R13 2.06503 -0.00404 0.01878 -0.00687 0.01191 2.07694 R14 2.07095 -0.00079 0.02137 0.00433 0.02570 2.09665 R15 2.07087 -0.00078 0.02133 0.00437 0.02570 2.09657 R16 2.07094 -0.00080 0.02137 0.00429 0.02566 2.09659 A1 1.95587 0.00622 0.01975 0.08624 0.08234 2.03821 A2 1.95558 0.00607 0.01962 0.08525 0.08120 2.03678 A3 1.86364 -0.00682 -0.02052 -0.09572 -0.10800 1.75564 A4 1.95541 0.00620 0.01955 0.08628 0.08211 2.03752 A5 1.86291 -0.00700 -0.02084 -0.09688 -0.10942 1.75349 A6 1.86294 -0.00688 -0.02083 -0.09596 -0.10858 1.75436 A7 1.93282 -0.00321 0.00969 -0.02517 -0.01552 1.91730 A8 1.93946 0.00215 0.01259 0.01260 0.02489 1.96436 A9 1.94010 0.00226 0.01287 0.01337 0.02594 1.96605 A10 1.88526 0.00053 -0.01108 0.00559 -0.00552 1.87974 A11 1.88509 0.00051 -0.01115 0.00561 -0.00557 1.87952 A12 1.87883 -0.00230 -0.01389 -0.01195 -0.02634 1.85249 A13 1.93225 -0.00324 0.00944 -0.02530 -0.01589 1.91637 A14 1.93986 0.00217 0.01276 0.01268 0.02515 1.96501 A15 1.94008 0.00225 0.01286 0.01330 0.02586 1.96595 A16 1.88522 0.00054 -0.01110 0.00570 -0.00542 1.87981 A17 1.88544 0.00052 -0.01100 0.00561 -0.00541 1.88003 A18 1.87872 -0.00230 -0.01393 -0.01194 -0.02638 1.85234 A19 1.94008 0.00226 0.01286 0.01337 0.02594 1.96602 A20 1.93981 0.00211 0.01274 0.01221 0.02466 1.96446 A21 1.93225 -0.00318 0.00944 -0.02484 -0.01543 1.91682 A22 1.87875 -0.00228 -0.01392 -0.01192 -0.02634 1.85241 A23 1.88542 0.00050 -0.01101 0.00559 -0.00545 1.87998 A24 1.88528 0.00054 -0.01107 0.00563 -0.00546 1.87981 A25 1.91888 -0.00007 0.00360 -0.00125 0.00233 1.92121 A26 1.91857 -0.00009 0.00347 -0.00134 0.00211 1.92069 A27 1.91892 -0.00012 0.00362 -0.00163 0.00197 1.92089 A28 1.90241 0.00008 -0.00359 0.00143 -0.00218 1.90023 A29 1.90242 0.00009 -0.00359 0.00134 -0.00226 1.90016 A30 1.90238 0.00010 -0.00360 0.00152 -0.00210 1.90029 D1 -1.10970 -0.00918 -0.02644 -0.12781 -0.15667 -1.26637 D2 0.98571 -0.00922 -0.02600 -0.12920 -0.15773 0.82798 D3 3.07786 -0.00918 -0.02698 -0.12694 -0.15621 2.92165 D4 1.10575 0.00917 0.02641 0.12782 0.15663 1.26238 D5 -3.08202 0.00912 0.02686 0.12644 0.15556 -2.92646 D6 -0.98987 0.00917 0.02588 0.12869 0.15708 -0.83279 D7 3.13956 0.00003 -0.00004 0.00032 0.00030 3.13986 D8 -1.04822 -0.00002 0.00040 -0.00107 -0.00077 -1.04899 D9 1.04394 0.00003 -0.00058 0.00118 0.00075 1.04469 D10 1.10739 0.00914 0.02639 0.12776 0.15664 1.26403 D11 -3.08055 0.00909 0.02676 0.12647 0.15560 -2.92495 D12 -0.98828 0.00915 0.02584 0.12875 0.15721 -0.83107 D13 -1.10815 -0.00914 -0.02651 -0.12730 -0.15630 -1.26445 D14 0.98709 -0.00918 -0.02613 -0.12858 -0.15734 0.82976 D15 3.07936 -0.00913 -0.02706 -0.12630 -0.15573 2.92363 D16 -3.14143 0.00003 0.00018 0.00032 0.00050 -3.14093 D17 -1.04618 -0.00001 0.00055 -0.00097 -0.00054 -1.04672 D18 1.04609 0.00004 -0.00038 0.00131 0.00106 1.04715 D19 0.98785 -0.00916 -0.02584 -0.12876 -0.15711 0.83075 D20 3.08012 -0.00912 -0.02677 -0.12673 -0.15575 2.92437 D21 -1.10779 -0.00917 -0.02639 -0.12809 -0.15686 -1.26465 D22 -3.07963 0.00919 0.02712 0.12678 0.15618 -2.92345 D23 -0.98736 0.00923 0.02619 0.12882 0.15754 -0.82983 D24 1.10791 0.00918 0.02658 0.12745 0.15643 1.26434 D25 -1.04637 -0.00005 0.00043 -0.00139 -0.00111 -1.04748 D26 1.04589 -0.00001 -0.00050 0.00065 0.00024 1.04614 D27 3.14117 -0.00006 -0.00012 -0.00072 -0.00086 3.14031 D28 1.04726 0.00003 0.00008 0.00014 0.00026 1.04752 D29 3.14157 0.00004 0.00004 0.00028 0.00037 -3.14125 D30 -1.04730 0.00003 0.00001 0.00030 0.00035 -1.04695 D31 -1.04755 -0.00001 -0.00010 -0.00004 -0.00013 -1.04767 D32 1.04677 -0.00001 -0.00014 0.00010 -0.00002 1.04675 D33 3.14108 -0.00001 -0.00017 0.00011 -0.00004 3.14104 D34 -3.14145 -0.00003 0.00011 -0.00032 -0.00027 3.14146 D35 -1.04714 -0.00002 0.00008 -0.00018 -0.00016 -1.04730 D36 1.04718 -0.00002 0.00004 -0.00017 -0.00018 1.04700 Item Value Threshold Converged? Maximum Force 0.013260 0.000450 NO RMS Force 0.005574 0.000300 NO Maximum Displacement 0.309829 0.001800 NO RMS Displacement 0.099952 0.001200 NO Predicted change in Energy=-3.045714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.745779 0.899222 -0.000082 2 6 0 -2.594536 0.609094 0.000823 3 1 0 -3.123545 1.572472 0.002930 4 1 0 -2.940159 0.031858 -0.897846 5 1 0 -2.940545 0.027885 0.897159 6 6 0 0.008533 1.527613 -1.593712 7 1 0 -0.269051 2.579831 -1.747446 8 1 0 1.129691 1.466755 -1.593546 9 1 0 -0.335185 0.948735 -2.492337 10 6 0 0.007443 1.528150 1.593498 11 1 0 -0.336630 0.949559 2.492175 12 1 0 1.128466 1.466995 1.593505 13 1 0 -0.269894 2.580512 1.747014 14 6 0 -0.083670 -0.969538 -0.000509 15 1 0 -0.447772 -1.502410 -0.902989 16 1 0 1.025738 -0.979953 -0.000699 17 1 0 -0.447515 -1.502369 0.902061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.871383 0.000000 3 H 2.471243 1.099069 0.000000 4 H 2.524600 1.122614 1.794023 0.000000 5 H 2.526118 1.122918 1.794124 1.795010 0.000000 6 C 1.871769 3.187818 3.515848 3.378801 4.141339 7 H 2.470829 3.513990 3.496673 3.787981 4.543484 8 H 2.525591 4.140949 4.544219 4.371110 4.984053 9 H 2.526336 3.381696 3.793462 3.188880 4.373163 10 C 1.871468 3.186153 3.512116 4.139329 3.380284 11 H 2.526120 3.379481 3.788305 4.371817 3.189660 12 H 2.524813 4.139247 4.540996 4.981983 4.371817 13 H 2.470940 3.512781 3.493035 4.541061 3.790849 14 C 1.982588 2.965894 3.962659 3.157141 3.156326 15 H 2.583000 3.143870 4.175565 2.926773 3.434567 16 H 2.582552 3.953663 4.871492 4.190104 4.189665 17 H 2.582724 3.143279 4.174232 3.436101 2.925218 6 7 8 9 10 6 C 0.000000 7 H 1.099022 0.000000 8 H 1.122809 1.794185 0.000000 9 H 1.122839 1.794355 1.795001 0.000000 10 C 3.187211 3.513458 3.379418 4.140914 0.000000 11 H 4.140985 4.542768 4.371580 4.984512 1.122842 12 H 3.378798 3.788589 3.187052 4.370923 1.122689 13 H 3.513768 3.494459 3.789279 4.543022 1.099068 14 C 2.963539 3.960325 3.153655 3.154717 2.964390 15 H 3.141075 4.172498 3.432375 2.923494 3.952716 16 H 3.140109 4.171290 2.921361 3.432230 3.141492 17 H 3.951918 4.869917 4.187043 4.188372 3.141515 11 12 13 14 15 11 H 0.000000 12 H 1.794952 0.000000 13 H 1.794360 1.794128 0.000000 14 C 3.156009 3.153862 3.961234 0.000000 15 H 4.189468 4.187406 4.870771 1.109501 0.000000 16 H 3.434164 2.922258 4.172539 1.109457 1.805081 17 H 2.924502 3.432045 4.173178 1.109470 1.805049 16 17 16 H 0.000000 17 H 1.805095 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1588153 3.1568776 2.8714002 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.0052332159 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5011 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.909125110 A.U. after 17 cycles Convg = 0.7108D-08 -V/T = 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7517 S= 0.5008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7517, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.011741314 0.033542203 -0.000052944 2 6 -0.019367230 -0.027213791 0.000175945 3 1 0.006487917 -0.004490103 -0.000015866 4 1 0.004767821 0.005177854 0.009206208 5 1 0.004755589 0.005187473 -0.009246768 6 6 0.019348450 -0.013450122 -0.023769117 7 1 -0.000069109 -0.006798306 0.003967768 8 1 -0.011558572 -0.000618125 0.000791893 9 1 0.003492300 0.004742289 0.010015631 10 6 0.019142214 -0.013458688 0.023694257 11 1 0.003516121 0.004738479 -0.010006326 12 1 -0.011567659 -0.000612518 -0.000817567 13 1 -0.000067617 -0.006821220 -0.003971282 14 6 -0.002925234 0.008044201 0.000020177 15 1 0.002831486 0.005533885 0.007812028 16 1 -0.009876701 0.000986464 -0.000000215 17 1 0.002831538 0.005510026 -0.007803824 ------------------------------------------------------------------- Cartesian Forces: Max 0.033542203 RMS 0.010822869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021306158 RMS 0.005889098 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 DE= -2.59D-02 DEPred=-3.05D-02 R= 8.51D-01 SS= 1.41D+00 RLast= 7.41D-01 DXNew= 8.4853D-01 2.2241D+00 Trust test= 8.51D-01 RLast= 7.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.02344 Eigenvalues --- 0.05644 0.05646 0.05647 0.05870 0.05873 Eigenvalues --- 0.05875 0.06046 0.06049 0.07127 0.07142 Eigenvalues --- 0.14119 0.14139 0.15434 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16601 0.24602 Eigenvalues --- 0.24602 0.25025 0.27557 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39346 0.62441 RFO step: Lambda=-1.36588740D-02 EMin= 8.99689795D-03 Quartic linear search produced a step of 0.44062. Iteration 1 RMS(Cart)= 0.09565160 RMS(Int)= 0.00551842 Iteration 2 RMS(Cart)= 0.00559390 RMS(Int)= 0.00469354 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00469353 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53640 0.00662 0.01967 0.04968 0.06936 3.60576 R2 3.53713 0.00676 0.01990 0.05031 0.07020 3.60733 R3 3.53656 0.00659 0.01969 0.04957 0.06926 3.60582 R4 3.74655 -0.02131 0.06265 -0.05930 0.00335 3.74990 R5 2.07694 -0.00706 0.00520 0.00444 0.00963 2.08657 R6 2.12143 -0.01150 0.02349 -0.02995 -0.00646 2.11498 R7 2.12201 -0.01153 0.02367 -0.03013 -0.00646 2.11555 R8 2.07685 -0.00705 0.00522 0.00431 0.00953 2.08638 R9 2.12180 -0.01151 0.02358 -0.02995 -0.00637 2.11543 R10 2.12186 -0.01153 0.02362 -0.03009 -0.00647 2.11539 R11 2.12186 -0.01153 0.02362 -0.03008 -0.00646 2.11541 R12 2.12158 -0.01152 0.02350 -0.02991 -0.00641 2.11517 R13 2.07694 -0.00707 0.00525 0.00423 0.00947 2.08641 R14 2.09665 -0.00994 0.01132 -0.00799 0.00333 2.09999 R15 2.09657 -0.00989 0.01133 -0.00789 0.00344 2.10001 R16 2.09659 -0.00992 0.01130 -0.00792 0.00338 2.09998 A1 2.03821 0.00272 0.03628 0.02940 0.04230 2.08052 A2 2.03678 0.00255 0.03578 0.02825 0.04058 2.07736 A3 1.75564 -0.00440 -0.04759 -0.04847 -0.08958 1.66606 A4 2.03752 0.00265 0.03618 0.02898 0.04177 2.07929 A5 1.75349 -0.00439 -0.04821 -0.04734 -0.08893 1.66456 A6 1.75436 -0.00435 -0.04784 -0.04778 -0.08920 1.66517 A7 1.91730 -0.00436 -0.00684 -0.00942 -0.01615 1.90115 A8 1.96436 -0.00070 0.01097 0.00008 0.01098 1.97534 A9 1.96605 -0.00063 0.01143 0.00058 0.01195 1.97799 A10 1.87974 0.00272 -0.00243 0.00576 0.00342 1.88316 A11 1.87952 0.00273 -0.00246 0.00587 0.00351 1.88303 A12 1.85249 0.00073 -0.01161 -0.00204 -0.01385 1.83864 A13 1.91637 -0.00432 -0.00700 -0.00911 -0.01600 1.90036 A14 1.96501 -0.00073 0.01108 0.00004 0.01106 1.97606 A15 1.96595 -0.00068 0.01140 0.00005 0.01139 1.97734 A16 1.87981 0.00275 -0.00239 0.00619 0.00390 1.88370 A17 1.88003 0.00271 -0.00238 0.00579 0.00350 1.88353 A18 1.85234 0.00076 -0.01163 -0.00210 -0.01393 1.83841 A19 1.96602 -0.00065 0.01143 0.00032 0.01169 1.97771 A20 1.96446 -0.00077 0.01086 -0.00005 0.01076 1.97522 A21 1.91682 -0.00432 -0.00680 -0.00941 -0.01610 1.90072 A22 1.85241 0.00076 -0.01161 -0.00208 -0.01388 1.83852 A23 1.87998 0.00271 -0.00240 0.00583 0.00352 1.88350 A24 1.87981 0.00276 -0.00241 0.00625 0.00394 1.88375 A25 1.92121 -0.00095 0.00103 -0.00290 -0.00187 1.91933 A26 1.92069 -0.00091 0.00093 -0.00259 -0.00166 1.91903 A27 1.92089 -0.00092 0.00087 -0.00237 -0.00151 1.91938 A28 1.90023 0.00095 -0.00096 0.00267 0.00171 1.90193 A29 1.90016 0.00095 -0.00100 0.00275 0.00175 1.90191 A30 1.90029 0.00094 -0.00092 0.00261 0.00169 1.90198 D1 -1.26637 -0.00678 -0.06903 -0.07425 -0.14468 -1.41104 D2 0.82798 -0.00679 -0.06950 -0.07339 -0.14436 0.68362 D3 2.92165 -0.00680 -0.06883 -0.07557 -0.14571 2.77593 D4 1.26238 0.00678 0.06901 0.07396 0.14433 1.40671 D5 -2.92646 0.00677 0.06854 0.07483 0.14465 -2.78182 D6 -0.83279 0.00676 0.06921 0.07265 0.14329 -0.68950 D7 3.13986 0.00000 0.00013 -0.00055 -0.00038 3.13948 D8 -1.04899 -0.00001 -0.00034 0.00032 -0.00006 -1.04904 D9 1.04469 -0.00002 0.00033 -0.00186 -0.00141 1.04327 D10 1.26403 0.00677 0.06902 0.07377 0.14429 1.40832 D11 -2.92495 0.00679 0.06856 0.07536 0.14534 -2.77960 D12 -0.83107 0.00676 0.06927 0.07269 0.14353 -0.68754 D13 -1.26445 -0.00677 -0.06887 -0.07426 -0.14462 -1.40907 D14 0.82976 -0.00674 -0.06933 -0.07267 -0.14356 0.68619 D15 2.92363 -0.00677 -0.06862 -0.07534 -0.14537 2.77826 D16 -3.14093 -0.00003 0.00022 -0.00061 -0.00040 -3.14133 D17 -1.04672 0.00000 -0.00024 0.00098 0.00065 -1.04607 D18 1.04715 -0.00003 0.00047 -0.00169 -0.00116 1.04599 D19 0.83075 -0.00677 -0.06922 -0.07268 -0.14328 0.68747 D20 2.92437 -0.00681 -0.06863 -0.07519 -0.14505 2.77932 D21 -1.26465 -0.00679 -0.06912 -0.07377 -0.14419 -1.40885 D22 -2.92345 0.00681 0.06882 0.07563 0.14571 -2.77774 D23 -0.82983 0.00677 0.06941 0.07312 0.14394 -0.68588 D24 1.26434 0.00679 0.06893 0.07454 0.14480 1.40913 D25 -1.04748 0.00005 -0.00049 0.00225 0.00165 -1.04583 D26 1.04614 0.00001 0.00011 -0.00026 -0.00011 1.04603 D27 3.14031 0.00002 -0.00038 0.00115 0.00074 3.14105 D28 1.04752 0.00005 0.00012 0.00051 0.00065 1.04817 D29 -3.14125 0.00005 0.00016 0.00035 0.00053 -3.14072 D30 -1.04695 0.00006 0.00015 0.00044 0.00062 -1.04633 D31 -1.04767 -0.00001 -0.00006 0.00001 -0.00006 -1.04773 D32 1.04675 -0.00002 -0.00001 -0.00015 -0.00018 1.04657 D33 3.14104 -0.00001 -0.00002 -0.00006 -0.00009 3.14095 D34 3.14146 -0.00004 -0.00012 -0.00038 -0.00051 3.14095 D35 -1.04730 -0.00005 -0.00007 -0.00055 -0.00063 -1.04793 D36 1.04700 -0.00004 -0.00008 -0.00045 -0.00054 1.04645 Item Value Threshold Converged? Maximum Force 0.021306 0.000450 NO RMS Force 0.005889 0.000300 NO Maximum Displacement 0.232885 0.001800 NO RMS Displacement 0.092903 0.001200 NO Predicted change in Energy=-1.436735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.789081 1.022460 -0.000500 2 6 0 -2.640188 0.559652 0.001568 3 1 0 -3.240993 1.486047 0.004056 4 1 0 -2.944090 -0.044990 -0.889866 5 1 0 -2.943887 -0.049582 0.890319 6 6 0 0.047707 1.508295 -1.646015 7 1 0 -0.188671 2.563411 -1.869207 8 1 0 1.161868 1.402244 -1.622749 9 1 0 -0.290575 0.888405 -2.514574 10 6 0 0.045464 1.508648 1.645125 11 1 0 -0.293177 0.888914 2.513665 12 1 0 1.159492 1.402604 1.622184 13 1 0 -0.191023 2.563812 1.868053 14 6 0 -0.126842 -0.848136 -0.000499 15 1 0 -0.492568 -1.380219 -0.904955 16 1 0 0.984400 -0.856996 -0.000721 17 1 0 -0.492251 -1.380158 0.904116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.908086 0.000000 3 H 2.495357 1.104165 0.000000 4 H 2.564076 1.119198 1.797588 0.000000 5 H 2.566324 1.119499 1.797746 1.780190 0.000000 6 C 1.908918 3.292298 3.679508 3.454751 4.220142 7 H 2.495413 3.677605 3.739852 3.918571 4.694031 8 H 2.565566 4.219478 4.694540 4.414805 5.027975 9 H 2.566524 3.458284 3.925002 3.248392 4.417372 10 C 1.908120 3.288555 3.673475 4.216325 3.454567 11 H 2.566083 3.453622 3.917184 4.414016 3.246890 12 H 2.564088 4.215985 4.689304 5.024470 4.413863 13 H 2.494981 3.674076 3.733415 4.689493 3.919701 14 C 1.984361 2.880760 3.891834 3.061520 3.060554 15 H 2.584342 3.032681 4.073773 2.791599 3.317012 16 H 2.584103 3.891598 4.831544 4.108888 4.108199 17 H 2.584378 3.031680 4.071955 3.318517 2.789469 6 7 8 9 10 6 C 0.000000 7 H 1.104065 0.000000 8 H 1.119439 1.798057 0.000000 9 H 1.119416 1.797923 1.780161 0.000000 10 C 3.291140 3.676666 3.454950 4.219089 0.000000 11 H 4.219333 4.693019 4.414815 5.028240 1.119424 12 H 3.453745 3.918523 3.244933 4.413599 1.119299 13 H 3.676926 3.737261 3.919854 4.693007 1.104081 14 C 2.879402 3.890314 3.058869 3.059895 2.879618 15 H 3.030606 4.071160 3.315793 2.788965 3.890750 16 H 3.029684 4.070199 2.786869 3.315335 3.030953 17 H 3.890743 4.830653 4.106448 4.107857 3.030417 11 12 13 14 15 11 H 0.000000 12 H 1.780130 0.000000 13 H 1.797925 1.797984 0.000000 14 C 3.060398 3.058363 3.890630 0.000000 15 H 4.108003 4.106073 4.830723 1.111264 0.000000 16 H 3.317008 2.787520 4.071347 1.111277 1.809098 17 H 2.789080 3.314761 4.071217 1.111260 1.809071 16 17 16 H 0.000000 17 H 1.809123 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1940013 3.1893866 2.7083757 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 251.1881170803 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7517 S= 0.5009 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.923928382 A.U. after 15 cycles Convg = 0.3592D-08 -V/T = 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000207677 0.000546643 0.000017432 2 6 -0.019643587 -0.016362233 0.000172757 3 1 0.006239957 -0.006083094 -0.000030035 4 1 0.006810943 0.007090193 0.008086963 5 1 0.006860726 0.007126968 -0.008148529 6 6 0.014390691 -0.004467981 -0.020767547 7 1 0.000797468 -0.007962253 0.003303679 8 1 -0.012293601 0.000407605 0.003553970 9 1 0.000983214 0.005068834 0.011700752 10 6 0.014165879 -0.004451665 0.020691165 11 1 0.001007748 0.005063419 -0.011711098 12 1 -0.012276693 0.000421883 -0.003567975 13 1 0.000811924 -0.007969071 -0.003290612 14 6 -0.003847189 0.010735745 -0.000003420 15 1 0.003539305 0.005309415 0.008806436 16 1 -0.010870304 0.000211465 -0.000004156 17 1 0.003531195 0.005314126 -0.008809781 ------------------------------------------------------------------- Cartesian Forces: Max 0.020767547 RMS 0.008463198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022886105 RMS 0.005393047 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.48D-02 DEPred=-1.44D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 6.50D-01 DXNew= 1.4270D+00 1.9492D+00 Trust test= 1.03D+00 RLast= 6.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.02651 Eigenvalues --- 0.05559 0.05561 0.05567 0.05906 0.05908 Eigenvalues --- 0.05909 0.06063 0.06065 0.08281 0.08298 Eigenvalues --- 0.13416 0.13429 0.15844 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.17142 0.24116 Eigenvalues --- 0.24602 0.24603 0.27213 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37948 0.51967 RFO step: Lambda=-6.62308364D-03 EMin= 8.99684069D-03 Quartic linear search produced a step of 0.60039. Iteration 1 RMS(Cart)= 0.07866937 RMS(Int)= 0.00387595 Iteration 2 RMS(Cart)= 0.00364885 RMS(Int)= 0.00288547 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00288547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00288547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60576 0.00173 0.04164 0.01051 0.05215 3.65791 R2 3.60733 0.00184 0.04215 0.01087 0.05302 3.66035 R3 3.60582 0.00169 0.04158 0.01033 0.05191 3.65774 R4 3.74990 -0.02289 0.00201 -0.06157 -0.05956 3.69034 R5 2.08657 -0.00850 0.00578 -0.01152 -0.00574 2.08083 R6 2.11498 -0.01212 -0.00388 -0.02720 -0.03108 2.08390 R7 2.11555 -0.01221 -0.00388 -0.02754 -0.03142 2.08413 R8 2.08638 -0.00845 0.00572 -0.01141 -0.00568 2.08070 R9 2.11543 -0.01220 -0.00382 -0.02749 -0.03132 2.08412 R10 2.11539 -0.01218 -0.00388 -0.02742 -0.03130 2.08409 R11 2.11541 -0.01219 -0.00388 -0.02747 -0.03134 2.08406 R12 2.11517 -0.01218 -0.00385 -0.02740 -0.03124 2.08392 R13 2.08641 -0.00846 0.00569 -0.01140 -0.00571 2.08070 R14 2.09999 -0.01087 0.00200 -0.01794 -0.01594 2.08405 R15 2.10001 -0.01087 0.00206 -0.01805 -0.01598 2.08403 R16 2.09998 -0.01088 0.00203 -0.01797 -0.01594 2.08404 A1 2.08052 0.00067 0.02540 0.00396 0.01457 2.09508 A2 2.07736 0.00052 0.02436 0.00300 0.01253 2.08989 A3 1.66606 -0.00181 -0.05378 -0.01006 -0.06120 1.60486 A4 2.07929 0.00056 0.02508 0.00285 0.01315 2.09243 A5 1.66456 -0.00182 -0.05339 -0.01036 -0.06099 1.60356 A6 1.66517 -0.00177 -0.05355 -0.01005 -0.06109 1.60408 A7 1.90115 -0.00098 -0.00970 0.01721 0.00761 1.90876 A8 1.97534 -0.00419 0.00659 -0.03177 -0.02536 1.94998 A9 1.97799 -0.00421 0.00717 -0.03209 -0.02509 1.95290 A10 1.88316 0.00275 0.00205 0.00942 0.01155 1.89472 A11 1.88303 0.00279 0.00211 0.00978 0.01198 1.89501 A12 1.83864 0.00455 -0.00831 0.03066 0.02193 1.86057 A13 1.90036 -0.00094 -0.00961 0.01723 0.00772 1.90808 A14 1.97606 -0.00419 0.00664 -0.03155 -0.02509 1.95098 A15 1.97734 -0.00420 0.00684 -0.03179 -0.02513 1.95221 A16 1.88370 0.00273 0.00234 0.00895 0.01137 1.89507 A17 1.88353 0.00275 0.00210 0.00953 0.01172 1.89525 A18 1.83841 0.00456 -0.00836 0.03074 0.02197 1.86038 A19 1.97771 -0.00420 0.00702 -0.03184 -0.02500 1.95271 A20 1.97522 -0.00420 0.00646 -0.03154 -0.02526 1.94996 A21 1.90072 -0.00091 -0.00967 0.01742 0.00784 1.90856 A22 1.83852 0.00456 -0.00833 0.03070 0.02196 1.86048 A23 1.88350 0.00275 0.00212 0.00956 0.01177 1.89527 A24 1.88375 0.00272 0.00236 0.00879 0.01124 1.89499 A25 1.91933 -0.00012 -0.00113 0.00477 0.00364 1.92297 A26 1.91903 -0.00013 -0.00100 0.00434 0.00333 1.92236 A27 1.91938 -0.00013 -0.00091 0.00467 0.00375 1.92314 A28 1.90193 0.00012 0.00102 -0.00482 -0.00380 1.89813 A29 1.90191 0.00014 0.00105 -0.00447 -0.00342 1.89849 A30 1.90198 0.00013 0.00101 -0.00474 -0.00373 1.89824 D1 -1.41104 -0.00303 -0.08686 -0.01744 -0.10475 -1.51580 D2 0.68362 -0.00292 -0.08667 -0.01406 -0.10131 0.58231 D3 2.77593 -0.00316 -0.08748 -0.02108 -0.10888 2.66705 D4 1.40671 0.00301 0.08665 0.01658 0.10364 1.51034 D5 -2.78182 0.00312 0.08684 0.01996 0.10708 -2.67474 D6 -0.68950 0.00288 0.08603 0.01294 0.09951 -0.59000 D7 3.13948 0.00001 -0.00023 -0.00031 -0.00049 3.13899 D8 -1.04904 0.00012 -0.00004 0.00307 0.00295 -1.04610 D9 1.04327 -0.00012 -0.00085 -0.00395 -0.00462 1.03865 D10 1.40832 0.00303 0.08663 0.01693 0.10409 1.51241 D11 -2.77960 0.00314 0.08726 0.01990 0.10756 -2.67204 D12 -0.68754 0.00291 0.08618 0.01337 0.10021 -0.58733 D13 -1.40907 -0.00302 -0.08683 -0.01716 -0.10449 -1.51356 D14 0.68619 -0.00291 -0.08619 -0.01419 -0.10102 0.58517 D15 2.77826 -0.00313 -0.08728 -0.02072 -0.10837 2.66988 D16 -3.14133 -0.00001 -0.00024 -0.00003 -0.00030 3.14156 D17 -1.04607 0.00010 0.00039 0.00294 0.00318 -1.04289 D18 1.04599 -0.00013 -0.00070 -0.00359 -0.00418 1.04182 D19 0.68747 -0.00290 -0.08602 -0.01288 -0.09934 0.58813 D20 2.77932 -0.00313 -0.08708 -0.01945 -0.10671 2.67261 D21 -1.40885 -0.00303 -0.08657 -0.01656 -0.10343 -1.51228 D22 -2.77774 0.00316 0.08748 0.02132 0.10900 -2.66874 D23 -0.68588 0.00293 0.08642 0.01475 0.10163 -0.58426 D24 1.40913 0.00303 0.08693 0.01764 0.10490 1.51404 D25 -1.04583 0.00013 0.00099 0.00401 0.00485 -1.04097 D26 1.04603 -0.00010 -0.00007 -0.00256 -0.00251 1.04351 D27 3.14105 0.00000 0.00045 0.00034 0.00076 -3.14138 D28 1.04817 0.00006 0.00039 0.00046 0.00086 1.04903 D29 -3.14072 0.00005 0.00032 0.00023 0.00056 -3.14016 D30 -1.04633 0.00004 0.00037 0.00004 0.00042 -1.04591 D31 -1.04773 -0.00003 -0.00003 -0.00022 -0.00026 -1.04799 D32 1.04657 -0.00004 -0.00011 -0.00044 -0.00057 1.04600 D33 3.14095 -0.00004 -0.00005 -0.00063 -0.00070 3.14025 D34 3.14095 -0.00001 -0.00031 0.00022 -0.00008 3.14087 D35 -1.04793 -0.00002 -0.00038 -0.00001 -0.00038 -1.04832 D36 1.04645 -0.00002 -0.00033 -0.00020 -0.00052 1.04593 Item Value Threshold Converged? Maximum Force 0.022886 0.000450 NO RMS Force 0.005393 0.000300 NO Maximum Displacement 0.216542 0.001800 NO RMS Displacement 0.077452 0.001200 NO Predicted change in Energy=-6.491875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.818949 1.106535 -0.000990 2 6 0 -2.664680 0.523319 0.002443 3 1 0 -3.325805 1.403883 0.005542 4 1 0 -2.900719 -0.089688 -0.883314 5 1 0 -2.898937 -0.095005 0.885125 6 6 0 0.073838 1.489455 -1.676753 7 1 0 -0.120748 2.534769 -1.962727 8 1 0 1.164359 1.342669 -1.602359 9 1 0 -0.277811 0.831466 -2.488957 10 6 0 0.070094 1.489787 1.675088 11 1 0 -0.281879 0.831579 2.486955 12 1 0 1.160642 1.343587 1.601444 13 1 0 -0.125136 2.534997 1.961005 14 6 0 -0.167485 -0.734443 -0.000631 15 1 0 -0.528407 -1.265864 -0.897047 16 1 0 0.935262 -0.747067 -0.000921 17 1 0 -0.528052 -1.265568 0.896097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.935685 0.000000 3 H 2.524437 1.101130 0.000000 4 H 2.557971 1.102751 1.789279 0.000000 5 H 2.560321 1.102873 1.789566 1.768448 0.000000 6 C 1.936976 3.354489 3.794076 3.459946 4.232153 7 H 2.525025 3.792019 3.927515 3.972549 4.769099 8 H 2.560011 4.231816 4.769766 4.369615 4.976430 9 H 2.560952 3.463982 3.980007 3.210337 4.371850 10 C 1.935592 3.348252 3.785088 4.226807 3.456986 11 H 2.560061 3.456236 3.968680 4.366437 3.205216 12 H 2.557883 4.226432 4.762220 4.972218 4.366101 13 H 2.524145 3.785776 3.917593 4.762667 3.970945 14 C 1.952845 2.796062 3.814113 2.943707 2.941815 15 H 2.552569 2.928126 3.970850 2.647913 3.188489 16 H 2.552077 3.817522 4.773187 3.990679 3.988903 17 H 2.552697 2.926417 3.968183 3.190384 2.644132 6 7 8 9 10 6 C 0.000000 7 H 1.101057 0.000000 8 H 1.102867 1.789544 0.000000 9 H 1.102851 1.789644 1.768400 0.000000 10 C 3.351842 3.789736 3.458427 4.230093 0.000000 11 H 4.230342 4.767230 4.367528 4.975913 1.102838 12 H 3.456731 3.970414 3.203805 4.366095 1.102765 13 H 3.790255 3.923734 3.972658 4.767335 1.101058 14 C 2.795235 3.813102 2.941723 2.942110 2.794938 15 H 2.926161 3.968207 3.188630 2.644951 3.816765 16 H 2.924464 3.966647 2.642742 3.186477 2.925925 17 H 3.817326 4.772980 3.988664 3.989833 2.925165 11 12 13 14 15 11 H 0.000000 12 H 1.768374 0.000000 13 H 1.789644 1.789404 0.000000 14 C 2.941699 2.940879 3.813011 0.000000 15 H 3.988923 3.988054 4.772592 1.102830 0.000000 16 H 3.187958 2.643709 3.968065 1.102819 1.792908 17 H 2.643758 3.186988 3.967451 1.102826 1.793145 16 17 16 H 0.000000 17 H 1.792979 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2640402 3.2560604 2.6321901 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 251.7255873114 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.931727805 A.U. after 15 cycles Convg = 0.5032D-08 -V/T = 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003759786 -0.010567355 0.000091238 2 6 -0.010451297 -0.001805146 0.000108914 3 1 0.004507194 -0.004295238 -0.000017631 4 1 0.003821293 0.002966113 0.001868840 5 1 0.003857087 0.002964620 -0.001898199 6 6 0.004412810 0.003397460 -0.009023678 7 1 0.000505511 -0.005645163 0.002413494 8 1 -0.004203522 0.000133691 0.003017669 9 1 -0.001163797 0.001242906 0.004944546 10 6 0.004195264 0.003428886 0.008908565 11 1 -0.001141834 0.001237885 -0.004947460 12 1 -0.004187503 0.000145059 -0.003019513 13 1 0.000522062 -0.005641562 -0.002393187 14 6 -0.002742017 0.007646927 -0.000044093 15 1 0.001930989 0.002454959 0.004573097 16 1 -0.005545109 -0.000133411 -0.000004000 17 1 0.001923083 0.002469367 -0.004578601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010567355 RMS 0.004187977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013204217 RMS 0.002800116 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.80D-03 DEPred=-6.49D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 4.82D-01 DXNew= 2.4000D+00 1.4460D+00 Trust test= 1.20D+00 RLast= 4.82D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.02763 Eigenvalues --- 0.05794 0.05796 0.05807 0.05966 0.05967 Eigenvalues --- 0.05969 0.06025 0.06031 0.08823 0.08858 Eigenvalues --- 0.13019 0.13023 0.15762 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16101 0.23512 Eigenvalues --- 0.24602 0.24603 0.26457 0.37056 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37549 0.43960 RFO step: Lambda=-1.47051626D-03 EMin= 8.99681269D-03 Quartic linear search produced a step of 0.45568. Iteration 1 RMS(Cart)= 0.03993863 RMS(Int)= 0.00114021 Iteration 2 RMS(Cart)= 0.00086972 RMS(Int)= 0.00075386 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00075386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65791 -0.00161 0.02377 -0.00914 0.01463 3.67254 R2 3.66035 -0.00154 0.02416 -0.00893 0.01523 3.67558 R3 3.65774 -0.00170 0.02366 -0.00957 0.01409 3.67183 R4 3.69034 -0.01320 -0.02714 -0.03132 -0.05846 3.63188 R5 2.08083 -0.00613 -0.00261 -0.01079 -0.01340 2.06743 R6 2.08390 -0.00397 -0.01416 -0.00093 -0.01509 2.06880 R7 2.08413 -0.00401 -0.01432 -0.00096 -0.01528 2.06885 R8 2.08070 -0.00608 -0.00259 -0.01065 -0.01324 2.06746 R9 2.08412 -0.00397 -0.01427 -0.00081 -0.01508 2.06903 R10 2.08409 -0.00401 -0.01426 -0.00102 -0.01528 2.06881 R11 2.08406 -0.00402 -0.01428 -0.00102 -0.01530 2.06876 R12 2.08392 -0.00396 -0.01424 -0.00078 -0.01501 2.06891 R13 2.08070 -0.00607 -0.00260 -0.01062 -0.01322 2.06748 R14 2.08405 -0.00553 -0.00726 -0.00620 -0.01346 2.07059 R15 2.08403 -0.00555 -0.00728 -0.00628 -0.01356 2.07047 R16 2.08404 -0.00554 -0.00726 -0.00623 -0.01349 2.07055 A1 2.09508 0.00012 0.00664 -0.00019 0.00271 2.09779 A2 2.08989 -0.00002 0.00571 -0.00106 0.00092 2.09080 A3 1.60486 -0.00037 -0.02789 0.00558 -0.02196 1.58290 A4 2.09243 0.00002 0.00599 -0.00086 0.00141 2.09385 A5 1.60356 -0.00036 -0.02779 0.00587 -0.02155 1.58202 A6 1.60408 -0.00028 -0.02784 0.00683 -0.02074 1.58334 A7 1.90876 0.00002 0.00347 0.00648 0.01006 1.91882 A8 1.94998 -0.00377 -0.01156 -0.02108 -0.03302 1.91696 A9 1.95290 -0.00381 -0.01143 -0.02134 -0.03315 1.91975 A10 1.89472 0.00202 0.00527 0.00968 0.01505 1.90977 A11 1.89501 0.00205 0.00546 0.00978 0.01535 1.91036 A12 1.86057 0.00385 0.00999 0.01818 0.02731 1.88788 A13 1.90808 0.00004 0.00352 0.00654 0.01017 1.91825 A14 1.95098 -0.00375 -0.01143 -0.02083 -0.03264 1.91834 A15 1.95221 -0.00381 -0.01145 -0.02147 -0.03329 1.91892 A16 1.89507 0.00201 0.00518 0.00979 0.01508 1.91016 A17 1.89525 0.00202 0.00534 0.00952 0.01497 1.91022 A18 1.86038 0.00384 0.01001 0.01812 0.02727 1.88766 A19 1.95271 -0.00380 -0.01139 -0.02141 -0.03318 1.91953 A20 1.94996 -0.00375 -0.01151 -0.02081 -0.03269 1.91728 A21 1.90856 0.00008 0.00357 0.00673 0.01042 1.91898 A22 1.86048 0.00383 0.01001 0.01802 0.02716 1.88765 A23 1.89527 0.00201 0.00536 0.00948 0.01496 1.91022 A24 1.89499 0.00199 0.00512 0.00965 0.01488 1.90987 A25 1.92297 0.00027 0.00166 0.00326 0.00491 1.92788 A26 1.92236 0.00019 0.00152 0.00254 0.00405 1.92641 A27 1.92314 0.00024 0.00171 0.00309 0.00479 1.92792 A28 1.89813 -0.00024 -0.00173 -0.00297 -0.00472 1.89341 A29 1.89849 -0.00026 -0.00156 -0.00323 -0.00480 1.89368 A30 1.89824 -0.00022 -0.00170 -0.00292 -0.00463 1.89361 D1 -1.51580 -0.00060 -0.04773 0.00973 -0.03807 -1.55386 D2 0.58231 -0.00047 -0.04617 0.01270 -0.03381 0.54850 D3 2.66705 -0.00075 -0.04962 0.00683 -0.04259 2.62446 D4 1.51034 0.00056 0.04723 -0.01130 0.03598 1.54632 D5 -2.67474 0.00070 0.04879 -0.00834 0.04024 -2.63450 D6 -0.59000 0.00042 0.04534 -0.01420 0.03146 -0.55854 D7 3.13899 0.00002 -0.00022 -0.00029 -0.00049 3.13850 D8 -1.04610 0.00016 0.00134 0.00267 0.00377 -1.04232 D9 1.03865 -0.00012 -0.00211 -0.00319 -0.00501 1.03364 D10 1.51241 0.00059 0.04743 -0.00972 0.03780 1.55021 D11 -2.67204 0.00075 0.04901 -0.00642 0.04243 -2.62961 D12 -0.58733 0.00047 0.04566 -0.01228 0.03374 -0.55359 D13 -1.51356 -0.00057 -0.04762 0.01135 -0.03634 -1.54990 D14 0.58517 -0.00042 -0.04603 0.01466 -0.03172 0.55346 D15 2.66988 -0.00069 -0.04938 0.00880 -0.04040 2.62948 D16 3.14156 -0.00004 -0.00013 0.00013 -0.00002 3.14154 D17 -1.04289 0.00011 0.00145 0.00344 0.00461 -1.03829 D18 1.04182 -0.00016 -0.00190 -0.00243 -0.00408 1.03773 D19 0.58813 -0.00045 -0.04527 0.01293 -0.03259 0.55554 D20 2.67261 -0.00073 -0.04862 0.00701 -0.04134 2.63127 D21 -1.51228 -0.00058 -0.04713 0.01028 -0.03685 -1.54913 D22 -2.66874 0.00072 0.04967 -0.00802 0.04138 -2.62737 D23 -0.58426 0.00044 0.04631 -0.01395 0.03262 -0.55164 D24 1.51404 0.00059 0.04780 -0.01068 0.03712 1.55115 D25 -1.04097 0.00014 0.00221 0.00265 0.00459 -1.03639 D26 1.04351 -0.00014 -0.00115 -0.00328 -0.00417 1.03935 D27 -3.14138 0.00001 0.00035 -0.00001 0.00033 -3.14105 D28 1.04903 0.00004 0.00039 0.00022 0.00062 1.04965 D29 -3.14016 0.00004 0.00025 0.00023 0.00049 -3.13967 D30 -1.04591 0.00004 0.00019 0.00018 0.00038 -1.04553 D31 -1.04799 -0.00003 -0.00012 -0.00026 -0.00038 -1.04838 D32 1.04600 -0.00003 -0.00026 -0.00025 -0.00052 1.04548 D33 3.14025 -0.00003 -0.00032 -0.00029 -0.00063 3.13963 D34 3.14087 -0.00001 -0.00004 -0.00012 -0.00015 3.14072 D35 -1.04832 -0.00001 -0.00017 -0.00012 -0.00029 -1.04861 D36 1.04593 -0.00001 -0.00024 -0.00016 -0.00039 1.04554 Item Value Threshold Converged? Maximum Force 0.013204 0.000450 NO RMS Force 0.002800 0.000300 NO Maximum Displacement 0.110115 0.001800 NO RMS Displacement 0.039895 0.001200 NO Predicted change in Energy=-1.642686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.829269 1.135863 -0.001258 2 6 0 -2.669286 0.510392 0.003340 3 1 0 -3.353531 1.364040 0.007348 4 1 0 -2.855825 -0.101504 -0.885083 5 1 0 -2.852300 -0.107788 0.888166 6 6 0 0.082345 1.481203 -1.684369 7 1 0 -0.091362 2.515207 -1.996798 8 1 0 1.157684 1.311466 -1.567707 9 1 0 -0.288726 0.799826 -2.456730 10 6 0 0.076979 1.482096 1.682270 11 1 0 -0.294163 0.800147 2.454056 12 1 0 1.152623 1.313793 1.566962 13 1 0 -0.098160 2.515845 1.994777 14 6 0 -0.188750 -0.676173 -0.001208 15 1 0 -0.544979 -1.208335 -0.890295 16 1 0 0.906757 -0.693529 -0.001656 17 1 0 -0.544451 -1.208140 0.888184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.943425 0.000000 3 H 2.534569 1.094039 0.000000 4 H 2.533605 1.094764 1.786606 0.000000 5 H 2.535823 1.094786 1.786994 1.773263 0.000000 6 C 1.945036 3.370803 3.831564 3.431715 4.213665 7 H 2.535602 3.829560 3.997942 3.965520 4.777646 8 H 2.536253 4.213740 4.778559 4.309375 4.911778 9 H 2.536622 3.435518 3.972789 3.142049 4.310917 10 C 1.943046 3.362289 3.819385 4.207188 3.426224 11 H 2.535274 3.425081 3.957789 4.304061 3.133756 12 H 2.533548 4.206822 4.768684 4.907469 4.303611 13 H 2.534369 3.820779 3.984216 4.769573 3.961480 14 C 1.921910 2.749731 3.765419 2.867887 2.865057 15 H 2.523187 2.874942 3.912907 2.562248 3.114139 16 H 2.521995 3.773266 4.731144 3.909982 3.907094 17 H 2.523209 2.872495 3.909337 3.116340 2.556745 6 7 8 9 10 6 C 0.000000 7 H 1.094052 0.000000 8 H 1.094885 1.786961 0.000000 9 H 1.094765 1.786903 1.773200 0.000000 10 C 3.366644 3.825075 3.429197 4.210767 0.000000 11 H 4.210958 4.774166 4.306261 4.910790 1.094740 12 H 3.427051 3.961222 3.134674 4.304852 1.094820 13 H 3.826119 3.991581 3.964715 4.774616 1.094061 14 C 2.749690 3.765205 2.866620 2.866734 2.750061 15 H 2.873622 3.910868 3.115661 2.559707 3.774036 16 H 2.870651 3.908046 2.556459 3.112343 2.873584 17 H 3.774052 4.731990 3.908590 3.909703 2.872999 11 12 13 14 15 11 H 0.000000 12 H 1.773121 0.000000 13 H 1.786890 1.786732 0.000000 14 C 2.866871 2.866775 3.765785 0.000000 15 H 3.909168 3.909104 4.732104 1.095707 0.000000 16 H 3.115092 2.559366 3.910969 1.095644 1.778269 17 H 2.558870 3.114634 3.910472 1.095687 1.778479 16 17 16 H 0.000000 17 H 1.778382 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3230974 3.3118633 2.6235593 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.0682361403 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.933554714 A.U. after 13 cycles Convg = 0.3847D-08 -V/T = 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002304367 -0.006440604 0.000050330 2 6 -0.002756138 0.002503822 0.000093905 3 1 0.001569247 -0.001269163 -0.000001212 4 1 0.000814119 0.000060014 -0.000520012 5 1 0.000812124 0.000022263 0.000517820 6 6 -0.000106713 0.003350211 -0.001548402 7 1 0.000051476 -0.001776719 0.000929216 8 1 0.000080467 -0.000143691 0.000903625 9 1 -0.000748993 -0.000527252 0.000436062 10 6 -0.000325807 0.003322786 0.001395030 11 1 -0.000724943 -0.000535407 -0.000420576 12 1 0.000082850 -0.000133358 -0.000901324 13 1 0.000055418 -0.001778204 -0.000923807 14 6 -0.001184908 0.003524409 -0.000012154 15 1 0.000449103 0.000132918 0.000799624 16 1 -0.000824537 -0.000434810 -0.000000247 17 1 0.000452869 0.000122785 -0.000797879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440604 RMS 0.001543378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003523146 RMS 0.000733944 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 Update second derivatives using D2CorX and points 5 6 DE= -1.83D-03 DEPred=-1.64D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 2.4319D+00 6.2574D-01 Trust test= 1.11D+00 RLast= 2.09D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.03270 Eigenvalues --- 0.05977 0.05986 0.06039 0.06040 0.06043 Eigenvalues --- 0.06089 0.06101 0.06103 0.08897 0.08945 Eigenvalues --- 0.12916 0.12959 0.13182 0.15932 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16100 0.23269 Eigenvalues --- 0.24602 0.24603 0.25614 0.37051 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.38604 0.41193 RFO step: Lambda=-1.88311718D-04 EMin= 8.99620043D-03 Quartic linear search produced a step of 0.14268. Iteration 1 RMS(Cart)= 0.00536155 RMS(Int)= 0.00004966 Iteration 2 RMS(Cart)= 0.00002623 RMS(Int)= 0.00004641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67254 -0.00085 0.00209 -0.00474 -0.00266 3.66988 R2 3.67558 -0.00080 0.00217 -0.00458 -0.00241 3.67318 R3 3.67183 -0.00100 0.00201 -0.00540 -0.00340 3.66843 R4 3.63188 -0.00352 -0.00834 -0.00863 -0.01697 3.61491 R5 2.06743 -0.00197 -0.00191 -0.00389 -0.00580 2.06163 R6 2.06880 0.00025 -0.00215 0.00243 0.00027 2.06908 R7 2.06885 0.00027 -0.00218 0.00251 0.00033 2.06917 R8 2.06746 -0.00196 -0.00189 -0.00388 -0.00577 2.06169 R9 2.06903 0.00020 -0.00215 0.00229 0.00014 2.06917 R10 2.06881 0.00028 -0.00218 0.00254 0.00036 2.06916 R11 2.06876 0.00028 -0.00218 0.00256 0.00038 2.06914 R12 2.06891 0.00020 -0.00214 0.00228 0.00014 2.06905 R13 2.06748 -0.00196 -0.00189 -0.00389 -0.00577 2.06170 R14 2.07059 -0.00086 -0.00192 -0.00061 -0.00253 2.06806 R15 2.07047 -0.00082 -0.00193 -0.00049 -0.00243 2.06804 R16 2.07055 -0.00085 -0.00192 -0.00059 -0.00251 2.06804 A1 2.09779 0.00005 0.00039 0.00008 0.00033 2.09812 A2 2.09080 -0.00011 0.00013 -0.00112 -0.00113 2.08968 A3 1.58290 0.00017 -0.00313 0.00665 0.00352 1.58642 A4 2.09385 0.00005 0.00020 0.00022 0.00029 2.09414 A5 1.58202 0.00015 -0.00307 0.00644 0.00337 1.58538 A6 1.58334 0.00019 -0.00296 0.00672 0.00377 1.58711 A7 1.91882 -0.00021 0.00144 -0.00162 -0.00017 1.91864 A8 1.91696 -0.00107 -0.00471 -0.00364 -0.00842 1.90854 A9 1.91975 -0.00105 -0.00473 -0.00346 -0.00826 1.91149 A10 1.90977 0.00068 0.00215 0.00295 0.00511 1.91488 A11 1.91036 0.00068 0.00219 0.00298 0.00518 1.91554 A12 1.88788 0.00100 0.00390 0.00291 0.00666 1.89454 A13 1.91825 -0.00023 0.00145 -0.00181 -0.00035 1.91790 A14 1.91834 -0.00100 -0.00466 -0.00307 -0.00779 1.91055 A15 1.91892 -0.00114 -0.00475 -0.00410 -0.00892 1.91000 A16 1.91016 0.00066 0.00215 0.00291 0.00507 1.91523 A17 1.91022 0.00072 0.00214 0.00315 0.00529 1.91552 A18 1.88766 0.00102 0.00389 0.00306 0.00681 1.89446 A19 1.91953 -0.00111 -0.00473 -0.00385 -0.00865 1.91088 A20 1.91728 -0.00100 -0.00466 -0.00311 -0.00783 1.90944 A21 1.91898 -0.00023 0.00149 -0.00183 -0.00033 1.91865 A22 1.88765 0.00100 0.00388 0.00295 0.00668 1.89433 A23 1.91022 0.00071 0.00213 0.00314 0.00528 1.91550 A24 1.90987 0.00066 0.00212 0.00283 0.00496 1.91483 A25 1.92788 0.00031 0.00070 0.00176 0.00245 1.93033 A26 1.92641 0.00051 0.00058 0.00345 0.00402 1.93043 A27 1.92792 0.00033 0.00068 0.00192 0.00259 1.93052 A28 1.89341 -0.00041 -0.00067 -0.00247 -0.00315 1.89026 A29 1.89368 -0.00036 -0.00069 -0.00240 -0.00309 1.89059 A30 1.89361 -0.00042 -0.00066 -0.00249 -0.00316 1.89045 D1 -1.55386 0.00028 -0.00543 0.01074 0.00531 -1.54856 D2 0.54850 0.00031 -0.00482 0.01107 0.00620 0.55470 D3 2.62446 0.00024 -0.00608 0.01028 0.00424 2.62870 D4 1.54632 -0.00030 0.00513 -0.01212 -0.00698 1.53934 D5 -2.63450 -0.00027 0.00574 -0.01179 -0.00609 -2.64059 D6 -0.55854 -0.00034 0.00449 -0.01258 -0.00805 -0.56659 D7 3.13850 0.00001 -0.00007 -0.00058 -0.00065 3.13785 D8 -1.04232 0.00004 0.00054 -0.00026 0.00024 -1.04208 D9 1.03364 -0.00003 -0.00071 -0.00105 -0.00172 1.03192 D10 1.55021 -0.00030 0.00539 -0.01259 -0.00719 1.54302 D11 -2.62961 -0.00026 0.00605 -0.01208 -0.00607 -2.63568 D12 -0.55359 -0.00032 0.00481 -0.01273 -0.00788 -0.56147 D13 -1.54990 0.00028 -0.00518 0.01035 0.00516 -1.54474 D14 0.55346 0.00033 -0.00453 0.01085 0.00628 0.55974 D15 2.62948 0.00026 -0.00576 0.01020 0.00448 2.63396 D16 3.14154 -0.00002 0.00000 -0.00114 -0.00114 3.14040 D17 -1.03829 0.00002 0.00066 -0.00063 -0.00002 -1.03831 D18 1.03773 -0.00004 -0.00058 -0.00129 -0.00183 1.03591 D19 0.55554 0.00034 -0.00465 0.01338 0.00869 0.56423 D20 2.63127 0.00027 -0.00590 0.01273 0.00688 2.63815 D21 -1.54913 0.00031 -0.00526 0.01311 0.00785 -1.54127 D22 -2.62737 -0.00024 0.00590 -0.00943 -0.00356 -2.63093 D23 -0.55164 -0.00031 0.00465 -0.01007 -0.00538 -0.55701 D24 1.55115 -0.00027 0.00530 -0.00970 -0.00441 1.54675 D25 -1.03639 0.00004 0.00065 0.00189 0.00251 -1.03388 D26 1.03935 -0.00003 -0.00059 0.00124 0.00069 1.04004 D27 -3.14105 0.00001 0.00005 0.00162 0.00167 -3.13938 D28 1.04965 0.00004 0.00009 0.00005 0.00014 1.04979 D29 -3.13967 0.00005 0.00007 0.00032 0.00039 -3.13928 D30 -1.04553 0.00007 0.00005 0.00067 0.00073 -1.04480 D31 -1.04838 -0.00002 -0.00005 -0.00030 -0.00035 -1.04873 D32 1.04548 0.00000 -0.00007 -0.00002 -0.00010 1.04539 D33 3.13963 0.00002 -0.00009 0.00033 0.00024 3.13987 D34 3.14072 -0.00007 -0.00002 -0.00079 -0.00081 3.13990 D35 -1.04861 -0.00005 -0.00004 -0.00052 -0.00056 -1.04917 D36 1.04554 -0.00004 -0.00006 -0.00017 -0.00022 1.04532 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.016154 0.001800 NO RMS Displacement 0.005379 0.001200 NO Predicted change in Energy=-1.228779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.826925 1.130536 -0.001494 2 6 0 -2.667893 0.512278 0.004015 3 1 0 -3.346933 1.366149 0.008871 4 1 0 -2.848313 -0.098045 -0.886927 5 1 0 -2.843752 -0.105418 0.890841 6 6 0 0.081935 1.481728 -1.683411 7 1 0 -0.094340 2.513159 -1.992203 8 1 0 1.156480 1.311219 -1.560070 9 1 0 -0.293608 0.796514 -2.450465 10 6 0 0.075309 1.482874 1.680851 11 1 0 -0.299905 0.796735 2.447221 12 1 0 1.150349 1.314653 1.559255 13 1 0 -0.103192 2.513886 1.989793 14 6 0 -0.189670 -0.673126 -0.001503 15 1 0 -0.544554 -1.206870 -0.888532 16 1 0 0.904471 -0.695022 -0.002045 17 1 0 -0.543872 -1.206839 0.885803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.942019 0.000000 3 H 2.531020 1.090969 0.000000 4 H 2.525750 1.094908 1.787440 0.000000 5 H 2.528129 1.094959 1.787896 1.777790 0.000000 6 C 1.943761 3.368797 3.825482 3.422926 4.207784 7 H 2.532045 3.822511 3.987391 3.952770 4.767406 8 H 2.528972 4.208385 4.769206 4.298548 4.900580 9 H 2.528528 3.426732 3.961768 3.125924 4.298958 10 C 1.941250 3.358421 3.810627 4.200042 3.415802 11 H 2.526930 3.414314 3.943877 4.290869 3.115663 12 H 2.525757 4.200185 4.757298 4.895796 4.291412 13 H 2.530350 3.811488 3.970291 4.757457 3.947039 14 C 1.912928 2.747145 3.758598 2.860607 2.857048 15 H 2.515956 2.874140 3.908847 2.556716 3.108967 16 H 2.516027 3.770861 4.724720 3.901638 3.897955 17 H 2.516096 2.871303 3.904668 3.111663 2.550020 6 7 8 9 10 6 C 0.000000 7 H 1.090998 0.000000 8 H 1.094959 1.787722 0.000000 9 H 1.094953 1.787899 1.777774 0.000000 10 C 3.364269 3.818585 3.420813 4.204159 0.000000 11 H 4.204419 4.764122 4.294663 4.897689 1.094941 12 H 3.418232 3.949497 3.119333 4.293173 1.094895 13 H 3.819955 3.982007 3.954075 4.764611 1.091006 14 C 2.746995 3.758243 2.859874 2.857981 2.747520 15 H 2.872782 3.906328 3.112114 2.552676 3.771032 16 H 2.870853 3.905224 2.552636 3.107222 2.874523 17 H 3.771059 4.724763 3.900526 3.899582 2.872289 11 12 13 14 15 11 H 0.000000 12 H 1.777627 0.000000 13 H 1.787888 1.787425 0.000000 14 C 2.858127 2.860574 3.758961 0.000000 15 H 3.898914 3.901594 4.724784 1.094370 0.000000 16 H 3.110428 2.556738 3.908951 1.094360 1.774125 17 H 2.551833 3.111566 3.905994 1.094358 1.774335 16 17 16 H 0.000000 17 H 1.774240 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3349987 3.3212185 2.6308572 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.4782391275 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=96272890. SCF Done: E(UB3LYP) = -500.933706423 A.U. after 10 cycles Convg = 0.5880D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000975342 -0.002529606 0.000022990 2 6 -0.000497466 0.000585768 0.000137231 3 1 0.000272948 -0.000036217 0.000003901 4 1 0.000076274 -0.000067206 -0.000054246 5 1 0.000054505 -0.000105230 0.000039801 6 6 -0.000017191 0.000733061 -0.000323486 7 1 -0.000094920 -0.000149227 0.000212568 8 1 0.000053838 -0.000068783 0.000048937 9 1 -0.000030934 -0.000118066 0.000018947 10 6 -0.000274849 0.000694781 0.000168097 11 1 -0.000005637 -0.000121031 -0.000004548 12 1 0.000047525 -0.000056480 -0.000059776 13 1 -0.000089141 -0.000149479 -0.000198710 14 6 -0.000653332 0.001889599 -0.000006961 15 1 0.000039130 -0.000172699 -0.000041936 16 1 0.000103719 -0.000153419 -0.000002525 17 1 0.000040189 -0.000175767 0.000039717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529606 RMS 0.000516169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001465120 RMS 0.000202262 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.52D-04 DEPred=-1.23D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 4.45D-02 DXNew= 2.4319D+00 1.3339D-01 Trust test= 1.23D+00 RLast= 4.45D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00898 0.00900 0.00900 0.00900 0.03013 Eigenvalues --- 0.05950 0.05952 0.06072 0.06074 0.06078 Eigenvalues --- 0.06134 0.06180 0.06182 0.08882 0.08941 Eigenvalues --- 0.11621 0.12965 0.13188 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16045 0.16369 0.22586 Eigenvalues --- 0.24572 0.24603 0.24860 0.37000 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.38457 0.42730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.01365097D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30579 -0.30579 Iteration 1 RMS(Cart)= 0.00315740 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66988 -0.00004 -0.00081 -0.00050 -0.00131 3.66858 R2 3.67318 0.00007 -0.00074 0.00000 -0.00073 3.67244 R3 3.66843 -0.00016 -0.00104 -0.00096 -0.00200 3.66643 R4 3.61491 -0.00147 -0.00519 -0.00370 -0.00889 3.60602 R5 2.06163 -0.00019 -0.00177 0.00043 -0.00134 2.06029 R6 2.06908 0.00006 0.00008 0.00028 0.00037 2.06944 R7 2.06917 0.00008 0.00010 0.00032 0.00042 2.06959 R8 2.06169 -0.00019 -0.00177 0.00043 -0.00133 2.06036 R9 2.06917 0.00007 0.00004 0.00034 0.00039 2.06956 R10 2.06916 0.00007 0.00011 0.00029 0.00040 2.06956 R11 2.06914 0.00008 0.00012 0.00030 0.00041 2.06955 R12 2.06905 0.00007 0.00004 0.00032 0.00036 2.06941 R13 2.06170 -0.00019 -0.00177 0.00045 -0.00132 2.06038 R14 2.06806 0.00011 -0.00077 0.00083 0.00006 2.06811 R15 2.06804 0.00010 -0.00074 0.00078 0.00004 2.06808 R16 2.06804 0.00011 -0.00077 0.00082 0.00005 2.06809 A1 2.09812 0.00007 0.00010 0.00051 0.00059 2.09871 A2 2.08968 -0.00013 -0.00034 -0.00114 -0.00151 2.08817 A3 1.58642 0.00009 0.00108 0.00213 0.00321 1.58963 A4 2.09414 0.00005 0.00009 0.00027 0.00034 2.09448 A5 1.58538 0.00007 0.00103 0.00200 0.00302 1.58841 A6 1.58711 0.00011 0.00115 0.00239 0.00354 1.59065 A7 1.91864 -0.00026 -0.00005 -0.00199 -0.00205 1.91660 A8 1.90854 -0.00006 -0.00258 0.00145 -0.00113 1.90740 A9 1.91149 -0.00001 -0.00253 0.00195 -0.00058 1.91091 A10 1.91488 0.00016 0.00156 -0.00001 0.00155 1.91643 A11 1.91554 0.00015 0.00159 0.00008 0.00166 1.91720 A12 1.89454 0.00003 0.00204 -0.00145 0.00057 1.89511 A13 1.91790 -0.00025 -0.00011 -0.00191 -0.00202 1.91588 A14 1.91055 -0.00002 -0.00238 0.00170 -0.00069 1.90986 A15 1.91000 -0.00007 -0.00273 0.00155 -0.00119 1.90881 A16 1.91523 0.00015 0.00155 0.00011 0.00166 1.91689 A17 1.91552 0.00016 0.00162 0.00003 0.00164 1.91716 A18 1.89446 0.00004 0.00208 -0.00146 0.00061 1.89507 A19 1.91088 -0.00003 -0.00265 0.00183 -0.00083 1.91005 A20 1.90944 -0.00005 -0.00240 0.00145 -0.00095 1.90849 A21 1.91865 -0.00024 -0.00010 -0.00175 -0.00185 1.91680 A22 1.89433 0.00003 0.00204 -0.00152 0.00051 1.89484 A23 1.91550 0.00014 0.00161 0.00001 0.00163 1.91713 A24 1.91483 0.00014 0.00152 0.00000 0.00151 1.91634 A25 1.93033 0.00014 0.00075 0.00050 0.00125 1.93157 A26 1.93043 0.00016 0.00123 0.00038 0.00161 1.93204 A27 1.93052 0.00015 0.00079 0.00054 0.00133 1.93185 A28 1.89026 -0.00016 -0.00096 -0.00049 -0.00145 1.88881 A29 1.89059 -0.00015 -0.00095 -0.00054 -0.00149 1.88910 A30 1.89045 -0.00016 -0.00097 -0.00045 -0.00142 1.88903 D1 -1.54856 0.00015 0.00162 0.00291 0.00453 -1.54402 D2 0.55470 0.00014 0.00190 0.00257 0.00446 0.55916 D3 2.62870 0.00014 0.00130 0.00283 0.00413 2.63283 D4 1.53934 -0.00016 -0.00213 -0.00459 -0.00672 1.53262 D5 -2.64059 -0.00017 -0.00186 -0.00493 -0.00679 -2.64738 D6 -0.56659 -0.00018 -0.00246 -0.00467 -0.00712 -0.57371 D7 3.13785 0.00001 -0.00020 -0.00066 -0.00086 3.13699 D8 -1.04208 0.00000 0.00007 -0.00100 -0.00093 -1.04301 D9 1.03192 0.00000 -0.00053 -0.00074 -0.00126 1.03066 D10 1.54302 -0.00016 -0.00220 -0.00415 -0.00635 1.53667 D11 -2.63568 -0.00015 -0.00186 -0.00413 -0.00600 -2.64168 D12 -0.56147 -0.00016 -0.00241 -0.00397 -0.00638 -0.56784 D13 -1.54474 0.00016 0.00158 0.00342 0.00500 -1.53974 D14 0.55974 0.00017 0.00192 0.00343 0.00535 0.56509 D15 2.63396 0.00016 0.00137 0.00360 0.00497 2.63893 D16 3.14040 -0.00002 -0.00035 -0.00050 -0.00085 3.13955 D17 -1.03831 0.00000 -0.00001 -0.00049 -0.00050 -1.03881 D18 1.03591 -0.00002 -0.00056 -0.00032 -0.00088 1.03503 D19 0.56423 0.00018 0.00266 0.00491 0.00756 0.57179 D20 2.63815 0.00016 0.00210 0.00502 0.00712 2.64527 D21 -1.54127 0.00017 0.00240 0.00484 0.00724 -1.53404 D22 -2.63093 -0.00013 -0.00109 -0.00256 -0.00365 -2.63459 D23 -0.55701 -0.00015 -0.00164 -0.00246 -0.00409 -0.56111 D24 1.54675 -0.00015 -0.00135 -0.00263 -0.00398 1.54277 D25 -1.03388 0.00002 0.00077 0.00113 0.00190 -1.03198 D26 1.04004 0.00000 0.00021 0.00124 0.00146 1.04150 D27 -3.13938 0.00000 0.00051 0.00106 0.00157 -3.13781 D28 1.04979 0.00007 0.00004 0.00053 0.00057 1.05036 D29 -3.13928 0.00007 0.00012 0.00050 0.00061 -3.13867 D30 -1.04480 0.00007 0.00022 0.00053 0.00075 -1.04405 D31 -1.04873 -0.00001 -0.00011 -0.00009 -0.00020 -1.04893 D32 1.04539 -0.00001 -0.00003 -0.00013 -0.00016 1.04523 D33 3.13987 -0.00001 0.00007 -0.00009 -0.00002 3.13985 D34 3.13990 -0.00006 -0.00025 -0.00048 -0.00073 3.13917 D35 -1.04917 -0.00006 -0.00017 -0.00052 -0.00069 -1.04986 D36 1.04532 -0.00006 -0.00007 -0.00048 -0.00055 1.04477 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.011222 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-1.826137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.824663 1.125197 -0.001850 2 6 0 -2.667048 0.513380 0.004990 3 1 0 -3.341000 1.370362 0.010972 4 1 0 -2.849227 -0.095672 -0.886703 5 1 0 -2.843498 -0.104626 0.891758 6 6 0 0.082197 1.481768 -1.683267 7 1 0 -0.097529 2.513136 -1.987764 8 1 0 1.157219 1.312670 -1.560322 9 1 0 -0.293266 0.796709 -2.450800 10 6 0 0.073826 1.483272 1.680068 11 1 0 -0.300752 0.796776 2.446743 12 1 0 1.149541 1.317597 1.559220 13 1 0 -0.109130 2.513982 1.984918 14 6 0 -0.189279 -0.674139 -0.001899 15 1 0 -0.543715 -1.208977 -0.888484 16 1 0 0.904842 -0.697981 -0.002524 17 1 0 -0.542934 -1.209043 0.884943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.941327 0.000000 3 H 2.528284 1.090258 0.000000 4 H 2.524351 1.095103 1.787992 0.000000 5 H 2.527191 1.095182 1.788541 1.778493 0.000000 6 C 1.943374 3.368432 3.821143 3.422876 4.207980 7 H 2.529616 3.817397 3.977560 3.948425 4.762843 8 H 2.528209 4.208811 4.765109 4.299861 4.901751 9 H 2.527379 3.427247 3.959555 3.126609 4.299858 10 C 1.940193 3.355439 3.802587 4.198288 3.413742 11 H 2.525460 3.412013 3.937650 4.289878 3.113850 12 H 2.524171 4.198660 4.750243 4.895918 4.290989 13 H 2.527441 3.803349 3.955921 4.750224 3.940669 14 C 1.908225 2.747652 3.756793 2.862311 2.857945 15 H 2.512652 2.876344 3.909835 2.560242 3.110925 16 H 2.513000 3.771718 4.722859 3.903535 3.898957 17 H 2.512857 2.872790 3.904654 3.114051 2.551937 6 7 8 9 10 6 C 0.000000 7 H 1.090293 0.000000 8 H 1.095163 1.788356 0.000000 9 H 1.095164 1.788529 1.778502 0.000000 10 C 3.363346 3.813525 3.420961 4.203593 0.000000 11 H 4.203908 4.759416 4.295160 4.897548 1.095160 12 H 3.417586 3.945325 3.119556 4.293399 1.095087 13 H 3.815449 3.972699 3.951648 4.760097 1.090307 14 C 2.747478 3.756435 2.861669 2.858552 2.748210 15 H 2.874640 3.906613 3.115003 2.554669 3.771872 16 H 2.872795 3.906047 2.556002 3.108636 2.877424 17 H 3.771864 4.722864 3.902419 3.900327 2.874226 11 12 13 14 15 11 H 0.000000 12 H 1.778286 0.000000 13 H 1.788518 1.787962 0.000000 14 C 2.858647 2.862960 3.757390 0.000000 15 H 3.899463 3.904093 4.722894 1.094399 0.000000 16 H 3.112341 2.561538 3.910853 1.094381 1.773234 17 H 2.553660 3.114968 3.906282 1.094387 1.773427 16 17 16 H 0.000000 17 H 1.773369 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3393570 3.3220037 2.6336374 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.6049218980 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=96272890. SCF Done: E(UB3LYP) = -500.933729374 A.U. after 10 cycles Convg = 0.4301D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000310079 -0.000746320 0.000009806 2 6 0.000000194 -0.000148427 0.000189374 3 1 -0.000093169 0.000167307 0.000005051 4 1 -0.000072185 0.000002393 0.000068346 5 1 -0.000107588 -0.000043823 -0.000092823 6 6 0.000195326 -0.000117394 -0.000186183 7 1 -0.000069775 0.000188411 -0.000015697 8 1 -0.000019226 0.000012351 -0.000118416 9 1 0.000102197 0.000053918 -0.000038294 10 6 -0.000127974 -0.000168477 0.000007918 11 1 0.000131318 0.000052122 0.000052115 12 1 -0.000030247 0.000026801 0.000095728 13 1 -0.000062783 0.000187052 0.000033155 14 6 -0.000265462 0.000765615 -0.000002850 15 1 -0.000017567 -0.000099770 -0.000099908 16 1 0.000145029 -0.000029141 -0.000003746 17 1 -0.000018169 -0.000102617 0.000096423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765615 RMS 0.000186488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000555608 RMS 0.000118798 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.30D-05 DEPred=-1.83D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.4319D+00 8.4235D-02 Trust test= 1.26D+00 RLast= 2.81D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00879 0.00900 0.00900 0.00900 0.02326 Eigenvalues --- 0.05935 0.05938 0.06075 0.06089 0.06094 Eigenvalues --- 0.06190 0.06191 0.06201 0.08866 0.08932 Eigenvalues --- 0.10497 0.12972 0.13843 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16044 0.16328 0.20925 Eigenvalues --- 0.24544 0.24604 0.25969 0.37048 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.38932 0.45244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.82580730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79230 -1.00456 0.21226 Iteration 1 RMS(Cart)= 0.00275167 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66858 0.00026 -0.00047 0.00126 0.00079 3.66936 R2 3.67244 0.00044 -0.00007 0.00218 0.00211 3.67456 R3 3.66643 0.00014 -0.00086 0.00073 -0.00013 3.66631 R4 3.60602 -0.00056 -0.00344 -0.00214 -0.00558 3.60044 R5 2.06029 0.00020 0.00017 0.00001 0.00017 2.06046 R6 2.06944 -0.00005 0.00023 -0.00024 -0.00001 2.06944 R7 2.06959 -0.00004 0.00026 -0.00020 0.00006 2.06965 R8 2.06036 0.00019 0.00017 -0.00002 0.00016 2.06051 R9 2.06956 -0.00003 0.00028 -0.00020 0.00008 2.06964 R10 2.06956 -0.00004 0.00024 -0.00020 0.00004 2.06960 R11 2.06955 -0.00004 0.00025 -0.00020 0.00005 2.06960 R12 2.06941 -0.00004 0.00026 -0.00023 0.00003 2.06944 R13 2.06038 0.00019 0.00018 -0.00001 0.00017 2.06055 R14 2.06811 0.00014 0.00058 -0.00025 0.00033 2.06844 R15 2.06808 0.00014 0.00055 -0.00020 0.00035 2.06843 R16 2.06809 0.00014 0.00058 -0.00025 0.00032 2.06842 A1 2.09871 0.00011 0.00040 0.00106 0.00146 2.10017 A2 2.08817 -0.00016 -0.00096 -0.00142 -0.00238 2.08579 A3 1.58963 0.00005 0.00179 0.00029 0.00209 1.59172 A4 2.09448 0.00004 0.00021 0.00036 0.00056 2.09503 A5 1.58841 0.00000 0.00168 -0.00037 0.00130 1.58971 A6 1.59065 0.00004 0.00201 0.00006 0.00207 1.59272 A7 1.91660 -0.00011 -0.00158 -0.00014 -0.00173 1.91487 A8 1.90740 0.00011 0.00089 -0.00024 0.00065 1.90805 A9 1.91091 0.00020 0.00129 0.00058 0.00188 1.91279 A10 1.91643 -0.00002 0.00014 -0.00027 -0.00013 1.91630 A11 1.91720 -0.00004 0.00021 -0.00010 0.00011 1.91731 A12 1.89511 -0.00013 -0.00096 0.00019 -0.00077 1.89435 A13 1.91588 -0.00012 -0.00152 -0.00036 -0.00188 1.91400 A14 1.90986 0.00016 0.00110 0.00024 0.00135 1.91120 A15 1.90881 0.00015 0.00095 0.00022 0.00118 1.90999 A16 1.91689 -0.00002 0.00024 -0.00014 0.00010 1.91699 A17 1.91716 -0.00002 0.00018 -0.00014 0.00004 1.91720 A18 1.89507 -0.00013 -0.00096 0.00019 -0.00076 1.89431 A19 1.91005 0.00019 0.00118 0.00059 0.00178 1.91183 A20 1.90849 0.00011 0.00091 -0.00019 0.00073 1.90922 A21 1.91680 -0.00010 -0.00140 -0.00015 -0.00154 1.91525 A22 1.89484 -0.00014 -0.00102 0.00014 -0.00087 1.89397 A23 1.91713 -0.00004 0.00017 -0.00012 0.00005 1.91718 A24 1.91634 -0.00003 0.00015 -0.00027 -0.00012 1.91622 A25 1.93157 0.00004 0.00047 0.00014 0.00061 1.93218 A26 1.93204 0.00003 0.00042 0.00016 0.00059 1.93262 A27 1.93185 0.00005 0.00050 0.00022 0.00073 1.93258 A28 1.88881 -0.00004 -0.00048 -0.00022 -0.00070 1.88811 A29 1.88910 -0.00004 -0.00052 -0.00017 -0.00069 1.88841 A30 1.88903 -0.00004 -0.00046 -0.00016 -0.00062 1.88841 D1 -1.54402 0.00005 0.00247 -0.00118 0.00128 -1.54274 D2 0.55916 0.00002 0.00222 -0.00176 0.00046 0.55962 D3 2.63283 0.00004 0.00237 -0.00133 0.00104 2.63387 D4 1.53262 -0.00006 -0.00384 -0.00115 -0.00498 1.52764 D5 -2.64738 -0.00008 -0.00409 -0.00172 -0.00580 -2.65318 D6 -0.57371 -0.00006 -0.00393 -0.00129 -0.00523 -0.57893 D7 3.13699 0.00001 -0.00054 -0.00096 -0.00150 3.13548 D8 -1.04301 -0.00001 -0.00079 -0.00154 -0.00232 -1.04534 D9 1.03066 0.00001 -0.00063 -0.00111 -0.00175 1.02891 D10 1.53667 -0.00006 -0.00350 -0.00007 -0.00358 1.53309 D11 -2.64168 -0.00007 -0.00346 -0.00031 -0.00378 -2.64546 D12 -0.56784 -0.00005 -0.00338 0.00019 -0.00320 -0.57104 D13 -1.53974 0.00005 0.00287 -0.00004 0.00283 -1.53691 D14 0.56509 0.00004 0.00291 -0.00028 0.00263 0.56772 D15 2.63893 0.00007 0.00299 0.00022 0.00321 2.64214 D16 3.13955 0.00000 -0.00043 0.00009 -0.00034 3.13920 D17 -1.03881 -0.00001 -0.00039 -0.00015 -0.00054 -1.03935 D18 1.03503 0.00001 -0.00031 0.00035 0.00004 1.03507 D19 0.57179 0.00006 0.00415 0.00118 0.00532 0.57711 D20 2.64527 0.00008 0.00418 0.00159 0.00576 2.65103 D21 -1.53404 0.00006 0.00407 0.00104 0.00511 -1.52893 D22 -2.63459 -0.00004 -0.00214 0.00124 -0.00089 -2.63548 D23 -0.56111 -0.00002 -0.00210 0.00165 -0.00045 -0.56156 D24 1.54277 -0.00004 -0.00222 0.00111 -0.00111 1.54166 D25 -1.03198 -0.00001 0.00097 0.00086 0.00183 -1.03015 D26 1.04150 0.00001 0.00101 0.00127 0.00227 1.04377 D27 -3.13781 -0.00001 0.00089 0.00073 0.00162 -3.13619 D28 1.05036 0.00009 0.00042 0.00085 0.00127 1.05163 D29 -3.13867 0.00009 0.00040 0.00078 0.00118 -3.13749 D30 -1.04405 0.00009 0.00044 0.00082 0.00127 -1.04278 D31 -1.04893 -0.00002 -0.00008 -0.00021 -0.00029 -1.04923 D32 1.04523 -0.00002 -0.00010 -0.00029 -0.00039 1.04484 D33 3.13985 -0.00002 -0.00007 -0.00024 -0.00030 3.13955 D34 3.13917 -0.00006 -0.00041 -0.00056 -0.00097 3.13820 D35 -1.04986 -0.00007 -0.00043 -0.00063 -0.00106 -1.05092 D36 1.04477 -0.00007 -0.00039 -0.00059 -0.00097 1.04379 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.010122 0.001800 NO RMS Displacement 0.002753 0.001200 NO Predicted change in Energy=-4.191711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.823210 1.121769 -0.002531 2 6 0 -2.667250 0.513659 0.006771 3 1 0 -3.337974 1.373270 0.014700 4 1 0 -2.853082 -0.093544 -0.885425 5 1 0 -2.845419 -0.105335 0.892545 6 6 0 0.083796 1.481057 -1.684584 7 1 0 -0.098076 2.512921 -1.986411 8 1 0 1.159265 1.313429 -1.563179 9 1 0 -0.290518 0.797171 -2.453754 10 6 0 0.072309 1.483118 1.680193 11 1 0 -0.300189 0.796861 2.448130 12 1 0 1.148778 1.320841 1.561350 13 1 0 -0.114487 2.513898 1.982790 14 6 0 -0.188791 -0.674776 -0.002531 15 1 0 -0.542946 -1.210272 -0.889045 16 1 0 0.905499 -0.699254 -0.003237 17 1 0 -0.542120 -1.210401 0.884217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.941744 0.000000 3 H 2.527368 1.090351 0.000000 4 H 2.525246 1.095099 1.787984 0.000000 5 H 2.529085 1.095214 1.788714 1.778025 0.000000 6 C 1.944493 3.371172 3.822002 3.426847 4.211714 7 H 2.529210 3.817130 3.974946 3.949163 4.763565 8 H 2.530329 4.212671 4.766387 4.305561 4.907236 9 H 2.529351 3.432698 3.963855 3.133650 4.305781 10 C 1.940126 3.353413 3.796836 4.198353 3.414192 11 H 2.526827 3.412245 3.934714 4.292164 3.116408 12 H 2.524696 4.198849 4.746138 4.899192 4.293587 13 H 2.526224 3.797658 3.945286 4.746084 3.937893 14 C 1.905272 2.748676 3.756613 2.866318 2.860610 15 H 2.510552 2.878731 3.911985 2.565897 3.113893 16 H 2.510889 3.773035 4.722578 3.907950 3.901865 17 H 2.510847 2.873756 3.904897 3.117619 2.554687 6 7 8 9 10 6 C 0.000000 7 H 1.090376 0.000000 8 H 1.095204 1.788522 0.000000 9 H 1.095186 1.788642 1.778066 0.000000 10 C 3.364798 3.812285 3.424869 4.206148 0.000000 11 H 4.206531 4.759293 4.299703 4.901894 1.095185 12 H 3.419934 3.944909 3.124555 4.297309 1.095100 13 H 3.815195 3.969235 3.954423 4.760363 1.090397 14 C 2.747949 3.755718 2.864583 2.861026 2.748861 15 H 2.875577 3.906954 3.117859 2.557706 3.772780 16 H 2.873306 3.906176 2.559045 3.110431 2.879390 17 H 3.772859 4.722373 3.905660 3.903293 2.875090 11 12 13 14 15 11 H 0.000000 12 H 1.777763 0.000000 13 H 1.788643 1.787970 0.000000 14 C 2.860745 2.866583 3.756948 0.000000 15 H 3.901827 3.908055 4.722336 1.094573 0.000000 16 H 3.114682 2.566690 3.912674 1.094564 1.773073 17 H 2.556063 3.118466 3.906422 1.094558 1.773262 16 17 16 H 0.000000 17 H 1.773259 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3421413 3.3182969 2.6324558 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.5949432943 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=96272890. SCF Done: E(UB3LYP) = -500.933737462 A.U. after 10 cycles Convg = 0.5870D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000028864 -0.000060459 0.000018715 2 6 -0.000005587 -0.000175556 0.000266586 3 1 -0.000098679 0.000074798 0.000005636 4 1 -0.000015278 0.000043363 0.000009085 5 1 -0.000063612 -0.000021141 -0.000045242 6 6 0.000294735 -0.000122306 -0.000300935 7 1 -0.000023669 0.000118794 -0.000042566 8 1 -0.000011149 0.000031839 -0.000041950 9 1 0.000023307 0.000043317 -0.000017606 10 6 -0.000153070 -0.000186558 0.000058980 11 1 0.000062497 0.000041393 0.000032336 12 1 -0.000027608 0.000052265 0.000008853 13 1 -0.000012394 0.000116617 0.000067732 14 6 -0.000029990 0.000051606 -0.000008014 15 1 -0.000010058 -0.000015437 -0.000045676 16 1 0.000054061 0.000024216 -0.000005519 17 1 -0.000012371 -0.000016751 0.000039585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300935 RMS 0.000093645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497890 RMS 0.000082593 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -8.09D-06 DEPred=-4.19D-06 R= 1.93D+00 SS= 1.41D+00 RLast= 1.87D-02 DXNew= 2.4319D+00 5.6195D-02 Trust test= 1.93D+00 RLast= 1.87D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00715 0.00900 0.00900 0.00900 0.02210 Eigenvalues --- 0.05927 0.05933 0.06042 0.06093 0.06101 Eigenvalues --- 0.06180 0.06182 0.06204 0.08332 0.08864 Eigenvalues --- 0.09025 0.12977 0.13661 0.15556 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16037 0.16551 0.18757 Eigenvalues --- 0.24587 0.24650 0.29075 0.37149 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37241 0.39590 0.41366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.64397224D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76349 -0.82810 0.06885 -0.00425 Iteration 1 RMS(Cart)= 0.00355659 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66936 0.00019 0.00067 0.00075 0.00142 3.67078 R2 3.67456 0.00050 0.00165 0.00263 0.00428 3.67884 R3 3.66631 0.00009 0.00002 0.00014 0.00016 3.66647 R4 3.60044 -0.00004 -0.00376 -0.00101 -0.00477 3.59567 R5 2.06046 0.00013 0.00020 0.00002 0.00021 2.06068 R6 2.06944 -0.00003 -0.00003 -0.00005 -0.00008 2.06936 R7 2.06965 -0.00002 0.00002 0.00001 0.00003 2.06968 R8 2.06051 0.00012 0.00018 0.00002 0.00020 2.06071 R9 2.06964 -0.00002 0.00003 0.00000 0.00004 2.06967 R10 2.06960 -0.00002 0.00001 0.00000 0.00000 2.06960 R11 2.06960 -0.00002 0.00001 -0.00001 0.00000 2.06960 R12 2.06944 -0.00003 0.00000 -0.00006 -0.00006 2.06938 R13 2.06055 0.00013 0.00019 0.00003 0.00022 2.06077 R14 2.06844 0.00005 0.00024 -0.00002 0.00022 2.06866 R15 2.06843 0.00005 0.00025 -0.00003 0.00022 2.06865 R16 2.06842 0.00005 0.00023 -0.00003 0.00020 2.06862 A1 2.10017 0.00016 0.00107 0.00180 0.00287 2.10303 A2 2.08579 -0.00021 -0.00173 -0.00247 -0.00420 2.08159 A3 1.59172 0.00001 0.00140 0.00018 0.00159 1.59331 A4 2.09503 0.00005 0.00040 0.00063 0.00103 2.09606 A5 1.58971 -0.00003 0.00081 -0.00029 0.00051 1.59022 A6 1.59272 0.00003 0.00137 0.00065 0.00203 1.59475 A7 1.91487 0.00001 -0.00119 -0.00013 -0.00132 1.91355 A8 1.90805 -0.00001 0.00053 -0.00070 -0.00017 1.90788 A9 1.91279 0.00012 0.00144 0.00069 0.00213 1.91492 A10 1.91630 -0.00003 -0.00018 -0.00020 -0.00037 1.91593 A11 1.91731 -0.00005 0.00000 0.00009 0.00010 1.91741 A12 1.89435 -0.00004 -0.00059 0.00025 -0.00035 1.89400 A13 1.91400 -0.00001 -0.00131 -0.00033 -0.00164 1.91236 A14 1.91120 0.00006 0.00104 0.00007 0.00111 1.91232 A15 1.90999 0.00006 0.00094 -0.00004 0.00090 1.91089 A16 1.91699 -0.00003 -0.00001 0.00001 0.00001 1.91700 A17 1.91720 -0.00003 -0.00005 -0.00001 -0.00006 1.91715 A18 1.89431 -0.00004 -0.00059 0.00030 -0.00030 1.89401 A19 1.91183 0.00011 0.00138 0.00058 0.00195 1.91378 A20 1.90922 0.00000 0.00058 -0.00065 -0.00006 1.90916 A21 1.91525 0.00003 -0.00106 0.00009 -0.00097 1.91428 A22 1.89397 -0.00004 -0.00067 0.00021 -0.00046 1.89351 A23 1.91718 -0.00006 -0.00004 0.00001 -0.00004 1.91714 A24 1.91622 -0.00004 -0.00017 -0.00023 -0.00041 1.91581 A25 1.93218 -0.00001 0.00040 0.00001 0.00041 1.93259 A26 1.93262 -0.00003 0.00036 -0.00009 0.00027 1.93290 A27 1.93258 0.00000 0.00048 0.00010 0.00058 1.93316 A28 1.88811 0.00001 -0.00045 -0.00007 -0.00052 1.88758 A29 1.88841 0.00001 -0.00045 0.00001 -0.00044 1.88797 A30 1.88841 0.00002 -0.00039 0.00004 -0.00036 1.88806 D1 -1.54274 0.00000 0.00071 -0.00176 -0.00105 -1.54379 D2 0.55962 -0.00004 0.00009 -0.00252 -0.00243 0.55719 D3 2.63387 -0.00002 0.00054 -0.00223 -0.00168 2.63219 D4 1.52764 -0.00001 -0.00340 -0.00235 -0.00574 1.52190 D5 -2.65318 -0.00005 -0.00402 -0.00310 -0.00712 -2.66030 D6 -0.57893 -0.00003 -0.00356 -0.00281 -0.00637 -0.58530 D7 3.13548 0.00002 -0.00110 -0.00160 -0.00270 3.13279 D8 -1.04534 -0.00001 -0.00171 -0.00236 -0.00407 -1.04941 D9 1.02891 0.00001 -0.00126 -0.00207 -0.00333 1.02558 D10 1.53309 -0.00001 -0.00235 -0.00025 -0.00261 1.53048 D11 -2.64546 -0.00002 -0.00252 -0.00040 -0.00293 -2.64839 D12 -0.57104 0.00000 -0.00206 -0.00001 -0.00209 -0.57313 D13 -1.53691 0.00002 0.00186 0.00046 0.00233 -1.53458 D14 0.56772 0.00001 0.00169 0.00032 0.00202 0.56974 D15 2.64214 0.00003 0.00215 0.00070 0.00286 2.64500 D16 3.13920 -0.00001 -0.00021 -0.00014 -0.00035 3.13885 D17 -1.03935 -0.00002 -0.00038 -0.00028 -0.00067 -1.04002 D18 1.03507 0.00000 0.00008 0.00010 0.00018 1.03524 D19 0.57711 0.00002 0.00361 0.00239 0.00599 0.58310 D20 2.65103 0.00004 0.00397 0.00260 0.00656 2.65759 D21 -1.52893 0.00001 0.00346 0.00196 0.00542 -1.52351 D22 -2.63548 0.00001 -0.00046 0.00185 0.00139 -2.63409 D23 -0.56156 0.00003 -0.00010 0.00206 0.00197 -0.55960 D24 1.54166 0.00000 -0.00061 0.00143 0.00083 1.54249 D25 -1.03015 0.00000 0.00129 0.00191 0.00320 -1.02694 D26 1.04377 0.00001 0.00164 0.00213 0.00378 1.04754 D27 -3.13619 -0.00002 0.00114 0.00149 0.00263 -3.13356 D28 1.05163 0.00013 0.00094 0.00148 0.00241 1.05404 D29 -3.13749 0.00012 0.00086 0.00134 0.00220 -3.13529 D30 -1.04278 0.00012 0.00092 0.00140 0.00232 -1.04046 D31 -1.04923 -0.00003 -0.00021 -0.00032 -0.00053 -1.04976 D32 1.04484 -0.00004 -0.00029 -0.00045 -0.00074 1.04410 D33 3.13955 -0.00004 -0.00023 -0.00040 -0.00063 3.13892 D34 3.13820 -0.00008 -0.00069 -0.00096 -0.00165 3.13655 D35 -1.05092 -0.00009 -0.00077 -0.00110 -0.00186 -1.05278 D36 1.04379 -0.00009 -0.00071 -0.00104 -0.00175 1.04204 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.013407 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-3.592758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.821875 1.119096 -0.003764 2 6 0 -2.667636 0.513899 0.010083 3 1 0 -3.335790 1.375613 0.021565 4 1 0 -2.857428 -0.090188 -0.883342 5 1 0 -2.846226 -0.107191 0.894323 6 6 0 0.086859 1.479956 -1.687169 7 1 0 -0.096336 2.512222 -1.987196 8 1 0 1.162579 1.313370 -1.566380 9 1 0 -0.286549 0.797012 -2.457617 10 6 0 0.069622 1.483106 1.680620 11 1 0 -0.300293 0.796093 2.449128 12 1 0 1.146895 1.325386 1.563241 13 1 0 -0.121582 2.513509 1.982171 14 6 0 -0.188494 -0.675140 -0.003743 15 1 0 -0.542466 -1.211008 -0.890248 16 1 0 0.905904 -0.700040 -0.004583 17 1 0 -0.541598 -1.211286 0.882912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.942496 0.000000 3 H 2.527095 1.090464 0.000000 4 H 2.525767 1.095057 1.787808 0.000000 5 H 2.531468 1.095228 1.788878 1.777781 0.000000 6 C 1.946759 3.376562 3.826902 3.432246 4.217359 7 H 2.530062 3.820211 3.977570 3.951539 4.767218 8 H 2.533292 4.218405 4.770824 4.312421 4.913610 9 H 2.532135 3.440825 3.972278 3.142433 4.313355 10 C 1.940211 3.350021 3.789571 4.197234 3.413132 11 H 2.528450 3.410702 3.929778 4.292993 3.116908 12 H 2.524701 4.197792 4.740649 4.901451 4.294734 13 H 2.525615 3.790773 3.933182 4.740807 3.933848 14 C 1.902749 2.749573 3.756554 2.870379 2.862276 15 H 2.508647 2.881362 3.914673 2.572030 3.116154 16 H 2.508880 3.774129 4.722391 3.912391 3.903585 17 H 2.509069 2.873696 3.904033 3.120830 2.555478 6 7 8 9 10 6 C 0.000000 7 H 1.090481 0.000000 8 H 1.095224 1.788630 0.000000 9 H 1.095188 1.788693 1.777892 0.000000 10 C 3.367834 3.813069 3.430214 4.209821 0.000000 11 H 4.210286 4.761058 4.304866 4.906765 1.095184 12 H 3.422387 3.944592 3.129683 4.301307 1.095066 13 H 3.817818 3.969447 3.960001 4.762908 1.090515 14 C 2.748487 3.755244 2.867299 2.863276 2.749859 15 H 2.876181 3.907015 3.120387 2.560134 3.773892 16 H 2.873032 3.905620 2.561037 3.111348 2.881909 17 H 3.773997 4.722318 3.908597 3.906078 2.875704 11 12 13 14 15 11 H 0.000000 12 H 1.777442 0.000000 13 H 1.788716 1.787784 0.000000 14 C 2.862447 2.870680 3.757101 0.000000 15 H 3.903657 3.912396 4.722283 1.094689 0.000000 16 H 3.116732 2.572644 3.915330 1.094681 1.772926 17 H 2.557505 3.122268 3.906261 1.094664 1.773160 16 17 16 H 0.000000 17 H 1.773212 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3468368 3.3109933 2.6298982 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.5459056447 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=96272890. SCF Done: E(UB3LYP) = -500.933743618 A.U. after 10 cycles Convg = 0.6543D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000221886 0.000457501 0.000037421 2 6 0.000052022 -0.000089562 0.000401098 3 1 -0.000083074 -0.000005949 0.000008008 4 1 0.000045075 0.000070174 -0.000040862 5 1 -0.000026222 -0.000028008 -0.000013489 6 6 0.000383732 -0.000076619 -0.000385706 7 1 0.000001336 0.000044895 -0.000034741 8 1 0.000004749 0.000026255 0.000018238 9 1 -0.000039598 0.000013423 0.000007166 10 6 -0.000293382 -0.000177718 0.000009944 11 1 0.000019588 0.000009215 0.000015037 12 1 -0.000018715 0.000056651 -0.000066538 13 1 0.000017510 0.000041044 0.000070415 14 6 0.000173191 -0.000479676 -0.000009796 15 1 -0.000005454 0.000046240 -0.000010645 16 1 -0.000000422 0.000050693 -0.000007913 17 1 -0.000008448 0.000041439 0.000002361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479676 RMS 0.000150624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000510414 RMS 0.000102128 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -6.16D-06 DEPred=-3.59D-06 R= 1.71D+00 SS= 1.41D+00 RLast= 2.18D-02 DXNew= 2.4319D+00 6.5368D-02 Trust test= 1.71D+00 RLast= 2.18D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00900 0.00900 0.00901 0.02108 Eigenvalues --- 0.05604 0.05924 0.05931 0.06094 0.06106 Eigenvalues --- 0.06115 0.06173 0.06175 0.06827 0.08835 Eigenvalues --- 0.09004 0.12405 0.12982 0.15749 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16045 0.17042 0.20750 Eigenvalues --- 0.24604 0.24942 0.36574 0.36986 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37242 0.40039 0.47165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.67999232D-06. DidBck=F Rises=F RFO-DIIS coefs: -2.65034 8.16353 -5.71529 1.44013 -0.23803 Iteration 1 RMS(Cart)= 0.00282408 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000954 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.67078 0.00002 -0.00069 0.00163 0.00095 3.67173 R2 3.67884 0.00051 -0.00578 0.00379 -0.00199 3.67685 R3 3.66647 -0.00011 0.00043 0.00141 0.00184 3.66831 R4 3.59567 0.00037 -0.00115 -0.00115 -0.00230 3.59338 R5 2.06068 0.00005 0.00024 -0.00002 0.00022 2.06090 R6 2.06936 -0.00002 -0.00011 0.00013 0.00001 2.06937 R7 2.06968 0.00000 -0.00026 0.00018 -0.00008 2.06960 R8 2.06071 0.00005 0.00020 0.00006 0.00025 2.06097 R9 2.06967 0.00001 -0.00022 0.00013 -0.00009 2.06959 R10 2.06960 0.00000 -0.00022 0.00016 -0.00006 2.06954 R11 2.06960 0.00000 -0.00019 0.00012 -0.00006 2.06953 R12 2.06938 -0.00002 -0.00005 0.00005 0.00000 2.06937 R13 2.06077 0.00005 0.00016 0.00008 0.00024 2.06102 R14 2.06866 -0.00001 0.00002 0.00013 0.00015 2.06881 R15 2.06865 -0.00001 0.00013 -0.00003 0.00010 2.06875 R16 2.06862 -0.00001 0.00007 0.00008 0.00015 2.06876 A1 2.10303 0.00024 -0.00454 0.00175 -0.00280 2.10023 A2 2.08159 -0.00031 0.00612 -0.00258 0.00352 2.08511 A3 1.59331 0.00001 0.00061 -0.00068 -0.00007 1.59324 A4 2.09606 0.00007 -0.00158 0.00075 -0.00083 2.09523 A5 1.59022 -0.00007 0.00118 0.00021 0.00137 1.59159 A6 1.59475 0.00002 -0.00140 0.00156 0.00018 1.59493 A7 1.91355 0.00009 -0.00057 -0.00037 -0.00094 1.91261 A8 1.90788 -0.00012 0.00292 -0.00087 0.00204 1.90993 A9 1.91492 0.00006 -0.00055 0.00057 0.00001 1.91494 A10 1.91593 -0.00002 0.00014 -0.00017 -0.00003 1.91590 A11 1.91741 -0.00005 -0.00060 0.00015 -0.00045 1.91696 A12 1.89400 0.00003 -0.00129 0.00070 -0.00062 1.89338 A13 1.91236 0.00004 -0.00018 -0.00010 -0.00028 1.91208 A14 1.91232 -0.00001 0.00101 -0.00028 0.00072 1.91304 A15 1.91089 -0.00004 0.00134 -0.00010 0.00123 1.91212 A16 1.91700 -0.00002 -0.00035 -0.00011 -0.00046 1.91654 A17 1.91715 -0.00001 -0.00030 -0.00013 -0.00043 1.91671 A18 1.89401 0.00004 -0.00147 0.00072 -0.00077 1.89324 A19 1.91378 0.00004 -0.00016 0.00047 0.00031 1.91410 A20 1.90916 -0.00011 0.00279 -0.00107 0.00171 1.91087 A21 1.91428 0.00010 -0.00126 0.00046 -0.00080 1.91348 A22 1.89351 0.00003 -0.00126 0.00065 -0.00063 1.89288 A23 1.91714 -0.00005 -0.00034 -0.00012 -0.00047 1.91668 A24 1.91581 -0.00002 0.00029 -0.00040 -0.00011 1.91570 A25 1.93259 -0.00005 0.00035 0.00012 0.00047 1.93307 A26 1.93290 -0.00005 0.00068 -0.00059 0.00008 1.93298 A27 1.93316 -0.00004 0.00019 0.00006 0.00025 1.93340 A28 1.88758 0.00004 -0.00026 0.00009 -0.00017 1.88741 A29 1.88797 0.00005 -0.00047 0.00011 -0.00036 1.88761 A30 1.88806 0.00005 -0.00054 0.00023 -0.00031 1.88775 D1 -1.54379 -0.00004 0.00544 -0.00154 0.00389 -1.53990 D2 0.55719 -0.00008 0.00706 -0.00251 0.00454 0.56173 D3 2.63219 -0.00007 0.00687 -0.00185 0.00503 2.63722 D4 1.52190 0.00002 0.00488 -0.00276 0.00213 1.52403 D5 -2.66030 -0.00002 0.00651 -0.00373 0.00278 -2.65752 D6 -0.58530 -0.00002 0.00632 -0.00306 0.00327 -0.58203 D7 3.13279 0.00003 0.00394 -0.00147 0.00246 3.13525 D8 -1.04941 -0.00001 0.00556 -0.00244 0.00311 -1.04630 D9 1.02558 0.00000 0.00537 -0.00177 0.00360 1.02918 D10 1.53048 0.00002 -0.00069 -0.00037 -0.00108 1.52940 D11 -2.64839 0.00002 -0.00060 -0.00074 -0.00136 -2.64975 D12 -0.57313 0.00003 -0.00104 -0.00008 -0.00113 -0.57426 D13 -1.53458 -0.00002 -0.00051 0.00100 0.00050 -1.53408 D14 0.56974 -0.00002 -0.00043 0.00063 0.00022 0.56995 D15 2.64500 -0.00001 -0.00086 0.00129 0.00045 2.64544 D16 3.13885 0.00000 0.00050 -0.00096 -0.00046 3.13839 D17 -1.04002 -0.00001 0.00058 -0.00133 -0.00075 -1.04077 D18 1.03524 0.00000 0.00015 -0.00068 -0.00052 1.03472 D19 0.58310 0.00001 -0.00488 0.00261 -0.00229 0.58081 D20 2.65759 0.00001 -0.00487 0.00304 -0.00185 2.65574 D21 -1.52351 -0.00002 -0.00357 0.00217 -0.00141 -1.52493 D22 -2.63409 0.00007 -0.00558 0.00144 -0.00413 -2.63822 D23 -0.55960 0.00007 -0.00558 0.00187 -0.00369 -0.56328 D24 1.54249 0.00004 -0.00427 0.00100 -0.00325 1.53923 D25 -1.02694 0.00000 -0.00511 0.00263 -0.00248 -1.02943 D26 1.04754 0.00000 -0.00511 0.00306 -0.00203 1.04551 D27 -3.13356 -0.00003 -0.00380 0.00219 -0.00160 -3.13516 D28 1.05404 0.00019 -0.00371 0.00157 -0.00215 1.05190 D29 -3.13529 0.00018 -0.00337 0.00137 -0.00200 -3.13728 D30 -1.04046 0.00018 -0.00348 0.00131 -0.00217 -1.04263 D31 -1.04976 -0.00005 0.00077 -0.00016 0.00061 -1.04915 D32 1.04410 -0.00006 0.00112 -0.00036 0.00076 1.04485 D33 3.13892 -0.00006 0.00101 -0.00042 0.00059 3.13951 D34 3.13655 -0.00012 0.00236 -0.00098 0.00138 3.13794 D35 -1.05278 -0.00013 0.00271 -0.00118 0.00153 -1.05125 D36 1.04204 -0.00013 0.00260 -0.00124 0.00136 1.04340 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.011597 0.001800 NO RMS Displacement 0.002825 0.001200 NO Predicted change in Energy=-2.280387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.821555 1.117925 -0.002645 2 6 0 -2.667907 0.512845 0.007125 3 1 0 -3.335230 1.375389 0.015428 4 1 0 -2.857286 -0.093480 -0.884879 5 1 0 -2.849308 -0.105848 0.892419 6 6 0 0.084777 1.480642 -1.685728 7 1 0 -0.099793 2.513143 -1.984590 8 1 0 1.160861 1.315392 -1.566765 9 1 0 -0.287884 0.798496 -2.457196 10 6 0 0.072656 1.482941 1.681203 11 1 0 -0.297950 0.798246 2.451397 12 1 0 1.149782 1.323474 1.564847 13 1 0 -0.117177 2.514265 1.980931 14 6 0 -0.188970 -0.675302 -0.002754 15 1 0 -0.542892 -1.211514 -0.889167 16 1 0 0.905474 -0.700534 -0.003513 17 1 0 -0.542011 -1.211669 0.883887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.942996 0.000000 3 H 2.526891 1.090583 0.000000 4 H 2.527852 1.095064 1.787893 0.000000 5 H 2.531905 1.095186 1.788659 1.777359 0.000000 6 C 1.945706 3.373375 3.821186 3.431465 4.215762 7 H 2.528968 3.816193 3.970215 3.950647 4.764046 8 H 2.532872 4.216715 4.766736 4.312238 4.914160 9 H 2.532126 3.437875 3.966484 3.141596 4.312616 10 C 1.941184 3.354744 3.794742 4.201718 3.418232 11 H 2.529561 3.416520 3.936002 4.298384 3.123655 12 H 2.526945 4.202186 4.745391 4.905661 4.299750 13 H 2.525963 3.795763 3.939049 4.745671 3.938831 14 C 1.901533 2.748986 3.755612 2.869942 2.864090 15 H 2.507960 2.879660 3.912482 2.570299 3.117066 16 H 2.507873 3.773786 4.721588 3.911992 3.905731 17 H 2.508205 2.874386 3.905018 3.120797 2.558619 6 7 8 9 10 6 C 0.000000 7 H 1.090616 0.000000 8 H 1.095179 1.788417 0.000000 9 H 1.095155 1.788505 1.777334 0.000000 10 C 3.366954 3.811705 3.429513 4.210083 0.000000 11 H 4.210457 4.760054 4.305949 4.908603 1.095151 12 H 3.424204 3.946550 3.131642 4.303408 1.095066 13 H 3.814912 3.965560 3.956871 4.761300 1.090643 14 C 2.748715 3.755237 2.868979 2.864638 2.749940 15 H 2.876835 3.907602 3.122046 2.562008 3.774359 16 H 2.874181 3.906782 2.563774 3.113158 2.880871 17 H 3.774165 4.722070 3.910436 3.907452 2.876534 11 12 13 14 15 11 H 0.000000 12 H 1.777010 0.000000 13 H 1.788501 1.787818 0.000000 14 C 2.864625 2.871365 3.756793 0.000000 15 H 3.906212 3.913246 4.722301 1.094766 0.000000 16 H 3.117877 2.572168 3.913919 1.094735 1.772921 17 H 2.560549 3.122951 3.907246 1.094742 1.773054 16 17 16 H 0.000000 17 H 1.773119 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3414993 3.3164225 2.6293831 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.5453230655 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=96272890. SCF Done: E(UB3LYP) = -500.933735497 A.U. after 10 cycles Convg = 0.3797D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000346330 0.000605421 0.000025683 2 6 -0.000133392 0.000014058 0.000287459 3 1 -0.000066761 -0.000078814 0.000005499 4 1 0.000098513 0.000069181 -0.000089082 5 1 0.000046563 -0.000001518 0.000049994 6 6 0.000321595 0.000044943 -0.000408633 7 1 0.000024341 -0.000026748 -0.000023775 8 1 0.000029189 0.000025247 0.000099016 9 1 -0.000106527 -0.000026774 0.000028372 10 6 -0.000159154 -0.000044013 0.000133895 11 1 -0.000065452 -0.000032190 -0.000013094 12 1 0.000013524 0.000044695 -0.000135994 13 1 0.000030984 -0.000031730 0.000040682 14 6 0.000337668 -0.000787949 0.000007421 15 1 -0.000003305 0.000095750 0.000014628 16 1 -0.000017513 0.000047015 -0.000004714 17 1 -0.000003943 0.000083429 -0.000017357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787949 RMS 0.000185406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000633864 RMS 0.000111683 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= 8.12D-06 DEPred=-2.28D-05 R=-3.56D-01 Trust test=-3.56D-01 RLast= 1.59D-02 DXMaxT set to 7.23D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -29.76425 0.00000 0.00896 0.00900 0.00900 Eigenvalues --- 0.02057 0.03666 0.05924 0.05926 0.06091 Eigenvalues --- 0.06100 0.06131 0.06163 0.06183 0.06428 Eigenvalues --- 0.08903 0.09000 0.11358 0.12987 0.15726 Eigenvalues --- 0.15804 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16026 0.16922 Eigenvalues --- 0.21429 0.22109 0.24602 0.36112 0.37080 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37294 0.40114 Eigenvalue 2 is 6.25D-08 Eigenvector: D3 D2 D22 D1 D23 1 0.31551 0.28468 -0.25944 0.24408 -0.23123 D9 A2 D6 D24 D8 1 0.22574 0.22071 0.20485 -0.20424 0.19491 Use linear search instead of GDIIS. RFO step: Lambda=-2.97642456D+01 EMin=-2.97642456D+01 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.51D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.52D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11407041 RMS(Int)= 0.01320204 Iteration 2 RMS(Cart)= 0.02247900 RMS(Int)= 0.00258568 Iteration 3 RMS(Cart)= 0.00005489 RMS(Int)= 0.00258547 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00258547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67173 0.00005 0.00000 0.02493 0.02493 3.69666 R2 3.67685 0.00040 0.00000 -0.13672 -0.13672 3.54013 R3 3.66831 -0.00007 0.00000 0.04879 0.04879 3.71709 R4 3.59338 0.00063 0.00000 0.30743 0.30743 3.90081 R5 2.06090 -0.00002 0.00000 -0.08025 -0.08025 1.98066 R6 2.06937 0.00001 0.00000 0.03576 0.03576 2.10513 R7 2.06960 0.00003 0.00000 0.02873 0.02873 2.09833 R8 2.06097 -0.00003 0.00000 -0.08852 -0.08852 1.97245 R9 2.06959 0.00004 0.00000 0.03878 0.03878 2.10837 R10 2.06954 0.00003 0.00000 0.03872 0.03872 2.10826 R11 2.06953 0.00003 0.00000 0.04122 0.04122 2.11076 R12 2.06937 0.00002 0.00000 0.04811 0.04811 2.11748 R13 2.06102 -0.00003 0.00000 -0.09420 -0.09420 1.96682 R14 2.06881 -0.00006 0.00000 -0.05367 -0.05367 2.01514 R15 2.06875 -0.00002 0.00000 -0.02036 -0.02036 2.04839 R16 2.06876 -0.00005 0.00000 -0.04508 -0.04508 2.02368 A1 2.10023 0.00018 0.00000 -0.07712 -0.07732 2.02291 A2 2.08511 -0.00022 0.00000 0.11395 0.11452 2.19963 A3 1.59324 0.00004 0.00000 0.04302 0.04543 1.63867 A4 2.09523 0.00004 0.00000 -0.03585 -0.03629 2.05894 A5 1.59159 -0.00007 0.00000 0.00100 0.00125 1.59284 A6 1.59493 -0.00002 0.00000 -0.05700 -0.05849 1.53644 A7 1.91261 0.00018 0.00000 0.09804 0.10047 2.01308 A8 1.90993 -0.00020 0.00000 -0.09554 -0.09774 1.81218 A9 1.91494 -0.00007 0.00000 -0.15552 -0.15729 1.75764 A10 1.91590 0.00000 0.00000 0.01562 0.01771 1.93361 A11 1.91696 -0.00003 0.00000 0.02515 0.02874 1.94570 A12 1.89338 0.00013 0.00000 0.11100 0.10042 1.99380 A13 1.91208 0.00010 0.00000 0.06325 0.06461 1.97669 A14 1.91304 -0.00011 0.00000 -0.11673 -0.11896 1.79407 A15 1.91212 -0.00013 0.00000 -0.11046 -0.11266 1.79946 A16 1.91654 0.00001 0.00000 0.02779 0.02935 1.94590 A17 1.91671 0.00002 0.00000 0.03135 0.03291 1.94963 A18 1.89324 0.00012 0.00000 0.10390 0.09530 1.98854 A19 1.91410 -0.00007 0.00000 -0.13836 -0.14149 1.77260 A20 1.91087 -0.00018 0.00000 -0.08742 -0.09009 1.82078 A21 1.91348 0.00012 0.00000 0.02865 0.02864 1.94212 A22 1.89288 0.00012 0.00000 0.10708 0.09893 1.99181 A23 1.91668 -0.00001 0.00000 0.05124 0.05098 1.96766 A24 1.91570 0.00001 0.00000 0.03855 0.03876 1.95446 A25 1.93307 -0.00009 0.00000 -0.04914 -0.04954 1.88352 A26 1.93298 -0.00003 0.00000 0.02396 0.02424 1.95723 A27 1.93340 -0.00007 0.00000 -0.03842 -0.03885 1.89456 A28 1.88741 0.00006 0.00000 0.01657 0.01688 1.90429 A29 1.88761 0.00008 0.00000 0.04006 0.03888 1.92648 A30 1.88775 0.00005 0.00000 0.00992 0.01018 1.89793 D1 -1.53990 -0.00003 0.00000 0.00208 0.00073 -1.53918 D2 0.56173 -0.00006 0.00000 0.02264 0.01791 0.57965 D3 2.63722 -0.00007 0.00000 0.00691 0.01022 2.64744 D4 1.52403 0.00003 0.00000 0.01510 0.01391 1.53794 D5 -2.65752 0.00001 0.00000 0.03566 0.03110 -2.62642 D6 -0.58203 0.00000 0.00000 0.01993 0.02341 -0.55863 D7 3.13525 0.00002 0.00000 -0.02089 -0.01964 3.11560 D8 -1.04630 -0.00001 0.00000 -0.00034 -0.00246 -1.04876 D9 1.02918 -0.00002 0.00000 -0.01606 -0.01015 1.01904 D10 1.52940 0.00001 0.00000 -0.00741 -0.00794 1.52147 D11 -2.64975 0.00001 0.00000 -0.00648 -0.01005 -2.65980 D12 -0.57426 0.00002 0.00000 -0.01662 -0.01411 -0.58837 D13 -1.53408 -0.00004 0.00000 -0.02717 -0.02702 -1.56109 D14 0.56995 -0.00004 0.00000 -0.02623 -0.02913 0.54082 D15 2.64544 -0.00004 0.00000 -0.03638 -0.03319 2.61225 D16 3.13839 0.00003 0.00000 0.03972 0.04011 -3.10469 D17 -1.04077 0.00003 0.00000 0.04066 0.03799 -1.00278 D18 1.03472 0.00003 0.00000 0.03051 0.03393 1.06866 D19 0.58081 0.00001 0.00000 -0.00160 -0.00521 0.57560 D20 2.65574 0.00000 0.00000 -0.00686 -0.00553 2.65021 D21 -1.52493 -0.00002 0.00000 0.00394 0.00260 -1.52233 D22 -2.63822 0.00008 0.00000 0.00949 0.00655 -2.63166 D23 -0.56328 0.00007 0.00000 0.00423 0.00623 -0.55705 D24 1.53923 0.00005 0.00000 0.01503 0.01436 1.55360 D25 -1.02943 -0.00002 0.00000 -0.02406 -0.02472 -1.05415 D26 1.04551 -0.00002 0.00000 -0.02932 -0.02505 1.02046 D27 -3.13516 -0.00005 0.00000 -0.01852 -0.01691 3.13111 D28 1.05190 0.00013 0.00000 -0.06673 -0.06596 0.98594 D29 -3.13728 0.00013 0.00000 -0.06246 -0.06212 3.08378 D30 -1.04263 0.00013 0.00000 -0.05949 -0.05954 -1.10217 D31 -1.04915 -0.00004 0.00000 0.00882 0.00927 -1.03988 D32 1.04485 -0.00005 0.00000 0.01309 0.01311 1.05797 D33 3.13951 -0.00004 0.00000 0.01606 0.01570 -3.12798 D34 3.13794 -0.00008 0.00000 0.04683 0.04685 -3.09840 D35 -1.05125 -0.00009 0.00000 0.05110 0.05069 -1.00055 D36 1.04340 -0.00008 0.00000 0.05407 0.05328 1.09668 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.356303 0.001800 NO RMS Displacement 0.121108 0.001200 NO Predicted change in Energy=-5.324054D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.864884 1.169356 0.018427 2 6 0 -2.727621 0.582931 -0.095580 3 1 0 -3.440011 1.351641 -0.107353 4 1 0 -2.764401 -0.004703 -1.041255 5 1 0 -2.807306 -0.031200 0.826079 6 6 0 -0.015683 1.519380 -1.614305 7 1 0 -0.158309 2.496727 -1.951819 8 1 0 1.057219 1.319431 -1.382598 9 1 0 -0.476432 0.773303 -2.304043 10 6 0 0.139984 1.515156 1.673648 11 1 0 -0.307168 0.763343 2.368231 12 1 0 1.206330 1.307606 1.399056 13 1 0 0.005145 2.494308 1.999740 14 6 0 -0.114406 -0.753366 0.048774 15 1 0 -0.466155 -1.256636 -0.823078 16 1 0 0.969430 -0.768824 0.054421 17 1 0 -0.470146 -1.244043 0.931655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.956190 0.000000 3 H 2.584633 1.048119 0.000000 4 H 2.471741 1.113987 1.779969 0.000000 5 H 2.422114 1.110388 1.784338 1.868014 0.000000 6 C 1.873359 3.246239 3.745005 3.194787 4.019070 7 H 2.478514 3.702648 3.934825 3.725318 4.596120 8 H 2.383249 4.064955 4.674651 4.058895 4.651560 9 H 2.387806 3.159336 3.733996 2.726670 3.984703 10 C 1.967001 3.496050 4.001882 4.256303 3.434546 11 H 2.448974 3.458541 4.036003 4.272293 3.043062 12 H 2.493026 4.270254 4.884639 4.841898 4.269658 13 H 2.537331 3.938495 4.196979 4.812805 3.957973 14 C 2.064219 2.938609 3.938919 2.961610 2.894380 15 H 2.598568 3.004578 4.019850 2.626190 3.114867 16 H 2.668810 3.939280 4.895479 3.965587 3.924701 17 H 2.610421 3.080460 4.078873 3.269853 2.635232 6 7 8 9 10 6 C 0.000000 7 H 1.043775 0.000000 8 H 1.115700 1.785370 0.000000 9 H 1.115643 1.787583 1.870669 0.000000 10 C 3.291638 3.767820 3.196915 4.092962 0.000000 11 H 4.064129 4.657211 4.029826 4.675349 1.116966 12 H 3.258605 3.808492 2.785672 4.102451 1.120523 13 H 3.743292 3.954939 3.731944 4.660077 1.040795 14 C 2.817969 3.816727 2.778132 2.827990 2.801986 15 H 2.921511 3.931483 3.044643 2.512770 3.779402 16 H 2.998495 3.995074 2.536442 3.167179 2.920007 17 H 3.784832 4.733394 3.776243 3.813065 2.921642 11 12 13 14 15 11 H 0.000000 12 H 1.877817 0.000000 13 H 1.797098 1.792185 0.000000 14 C 2.778029 2.795570 3.790507 0.000000 15 H 3.780218 3.782912 4.718051 1.066365 0.000000 16 H 3.054661 2.485101 3.919456 1.083961 1.751819 17 H 2.473845 3.088681 3.916883 1.070885 1.754783 16 17 16 H 0.000000 17 H 1.751500 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4012285 3.0596519 2.6792159 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 252.1308689412 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.912924574 A.U. after 15 cycles Convg = 0.2880D-08 -V/T = 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001586708 0.003667424 0.012441836 2 6 0.040214672 -0.041435425 -0.003450275 3 1 -0.015494957 0.026634169 0.000771351 4 1 -0.006903628 -0.001124645 0.014489085 5 1 -0.007980768 -0.000098841 -0.013772631 6 6 0.007259102 -0.047210085 0.014762515 7 1 -0.005256613 0.032142151 -0.010829410 8 1 -0.011568073 0.000477708 -0.013912706 9 1 0.015181548 0.009653429 0.001397972 10 6 0.008366286 -0.050200989 -0.021281997 11 1 0.014332724 0.011260380 -0.003312771 12 1 -0.013801511 0.000259397 0.012873078 13 1 -0.005430629 0.034128342 0.012130952 14 6 -0.013871192 0.036913131 0.000464310 15 1 -0.006486178 -0.011218289 -0.014342774 16 1 0.005682803 0.004628862 -0.000130605 17 1 -0.005830294 -0.008476720 0.011702070 ------------------------------------------------------------------- Cartesian Forces: Max 0.050200989 RMS 0.018051700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036611891 RMS 0.010213079 Search for a local minimum. Step number 12 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 5 6 7 8 9 11 12 10 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01757629 RMS(Int)= 0.00018643 Iteration 2 RMS(Cart)= 0.00019866 RMS(Int)= 0.00007753 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69666 -0.00445 0.00000 -0.00608 -0.00608 3.69058 R2 3.54013 0.00911 0.00000 0.01244 0.01244 3.55257 R3 3.71709 0.00131 0.00000 0.00180 0.00180 3.71889 R4 3.90081 -0.02784 0.00000 -0.03802 -0.03802 3.86279 R5 1.98066 0.03006 0.00000 0.04105 0.04105 2.02171 R6 2.10513 -0.01148 0.00000 -0.01568 -0.01568 2.08945 R7 2.09833 -0.01081 0.00000 -0.01476 -0.01476 2.08357 R8 1.97245 0.03431 0.00000 0.04686 0.04686 2.01931 R9 2.10837 -0.01410 0.00000 -0.01925 -0.01925 2.08912 R10 2.10826 -0.01359 0.00000 -0.01855 -0.01855 2.08971 R11 2.11076 -0.01538 0.00000 -0.02100 -0.02100 2.08975 R12 2.11748 -0.01633 0.00000 -0.02231 -0.02231 2.09518 R13 1.96682 0.03661 0.00000 0.05000 0.05000 2.01682 R14 2.01514 0.01916 0.00000 0.02617 0.02617 2.04130 R15 2.04839 0.00561 0.00000 0.00766 0.00766 2.05605 R16 2.02368 0.01547 0.00000 0.02113 0.02113 2.04481 A1 2.02291 -0.00166 0.00000 -0.00226 -0.00226 2.02064 A2 2.19963 0.00253 0.00000 0.00346 0.00347 2.20310 A3 1.63867 -0.00803 0.00000 -0.01097 -0.01097 1.62770 A4 2.05894 -0.00073 0.00000 -0.00099 -0.00101 2.05793 A5 1.59284 0.00184 0.00000 0.00251 0.00250 1.59534 A6 1.53644 0.00402 0.00000 0.00549 0.00551 1.54195 A7 2.01308 -0.01486 0.00000 -0.02029 -0.02019 1.99289 A8 1.81218 0.01485 0.00000 0.02028 0.02023 1.83241 A9 1.75764 0.01667 0.00000 0.02276 0.02271 1.78035 A10 1.93361 -0.00073 0.00000 -0.00099 -0.00089 1.93272 A11 1.94570 -0.00259 0.00000 -0.00354 -0.00342 1.94228 A12 1.99380 -0.01198 0.00000 -0.01636 -0.01668 1.97712 A13 1.97669 -0.00537 0.00000 -0.00733 -0.00732 1.96937 A14 1.79407 0.01489 0.00000 0.02034 0.02024 1.81431 A15 1.79946 0.01570 0.00000 0.02144 0.02134 1.82079 A16 1.94590 -0.00481 0.00000 -0.00656 -0.00654 1.93935 A17 1.94963 -0.00521 0.00000 -0.00712 -0.00710 1.94253 A18 1.98854 -0.01241 0.00000 -0.01695 -0.01725 1.97129 A19 1.77260 0.01420 0.00000 0.01939 0.01930 1.79191 A20 1.82078 0.01176 0.00000 0.01607 0.01599 1.83677 A21 1.94212 -0.00333 0.00000 -0.00455 -0.00455 1.93758 A22 1.99181 -0.01067 0.00000 -0.01457 -0.01479 1.97702 A23 1.96766 -0.00523 0.00000 -0.00715 -0.00715 1.96051 A24 1.95446 -0.00353 0.00000 -0.00482 -0.00482 1.94964 A25 1.88352 0.00390 0.00000 0.00532 0.00533 1.88885 A26 1.95723 -0.00768 0.00000 -0.01049 -0.01048 1.94674 A27 1.89456 0.00224 0.00000 0.00306 0.00306 1.89762 A28 1.90429 0.00165 0.00000 0.00225 0.00226 1.90656 A29 1.92648 -0.00248 0.00000 -0.00339 -0.00340 1.92308 A30 1.89793 0.00230 0.00000 0.00314 0.00314 1.90107 D1 -1.53918 -0.00150 0.00000 -0.00204 -0.00204 -1.54122 D2 0.57965 -0.00051 0.00000 -0.00070 -0.00082 0.57883 D3 2.64744 -0.00198 0.00000 -0.00270 -0.00257 2.64487 D4 1.53794 0.00123 0.00000 0.00168 0.00168 1.53962 D5 -2.62642 0.00222 0.00000 0.00303 0.00291 -2.62351 D6 -0.55863 0.00075 0.00000 0.00102 0.00116 -0.55747 D7 3.11560 0.00055 0.00000 0.00075 0.00074 3.11634 D8 -1.04876 0.00154 0.00000 0.00210 0.00196 -1.04680 D9 1.01904 0.00007 0.00000 0.00009 0.00021 1.01925 D10 1.52147 0.00350 0.00000 0.00478 0.00478 1.52624 D11 -2.65980 0.00435 0.00000 0.00594 0.00584 -2.65396 D12 -0.58837 0.00260 0.00000 0.00355 0.00364 -0.58473 D13 -1.56109 0.00087 0.00000 0.00119 0.00119 -1.55990 D14 0.54082 0.00172 0.00000 0.00235 0.00226 0.54308 D15 2.61225 -0.00003 0.00000 -0.00004 0.00006 2.61231 D16 -3.10469 -0.00465 0.00000 -0.00636 -0.00636 -3.11105 D17 -1.00278 -0.00380 0.00000 -0.00519 -0.00529 -1.00807 D18 1.06866 -0.00556 0.00000 -0.00759 -0.00750 1.06116 D19 0.57560 -0.00273 0.00000 -0.00373 -0.00379 0.57180 D20 2.65021 -0.00430 0.00000 -0.00587 -0.00581 2.64440 D21 -1.52233 -0.00316 0.00000 -0.00431 -0.00431 -1.52664 D22 -2.63166 0.00002 0.00000 0.00003 -0.00003 -2.63169 D23 -0.55705 -0.00155 0.00000 -0.00212 -0.00205 -0.55910 D24 1.55360 -0.00040 0.00000 -0.00055 -0.00055 1.55305 D25 -1.05415 0.00426 0.00000 0.00582 0.00575 -1.04840 D26 1.02046 0.00269 0.00000 0.00367 0.00373 1.02420 D27 3.13111 0.00384 0.00000 0.00524 0.00523 3.13634 D28 0.98594 -0.00137 0.00000 -0.00187 -0.00186 0.98408 D29 3.08378 -0.00145 0.00000 -0.00198 -0.00198 3.08180 D30 -1.10217 -0.00189 0.00000 -0.00258 -0.00258 -1.10475 D31 -1.03988 0.00060 0.00000 0.00082 0.00083 -1.03905 D32 1.05797 0.00052 0.00000 0.00071 0.00071 1.05868 D33 -3.12798 0.00008 0.00000 0.00011 0.00011 -3.12788 D34 -3.09840 0.00135 0.00000 0.00184 0.00184 -3.09656 D35 -1.00055 0.00127 0.00000 0.00173 0.00172 -0.99883 D36 1.09668 0.00083 0.00000 0.00113 0.00112 1.09780 Item Value Threshold Converged? Maximum Force 0.036612 0.000450 NO RMS Force 0.010213 0.000300 NO Maximum Displacement 0.050360 0.001800 NO RMS Displacement 0.017489 0.001200 NO Predicted change in Energy=-1.168318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.860878 1.160362 0.022264 2 6 0 -2.717286 0.565360 -0.095316 3 1 0 -3.432603 1.360821 -0.106644 4 1 0 -2.770539 -0.022374 -1.030345 5 1 0 -2.818553 -0.051057 0.813229 6 6 0 -0.010146 1.513062 -1.616649 7 1 0 -0.161709 2.515128 -1.955380 8 1 0 1.058451 1.320081 -1.409247 9 1 0 -0.452347 0.780924 -2.317563 10 6 0 0.146059 1.509293 1.676699 11 1 0 -0.281201 0.771383 2.380861 12 1 0 1.205882 1.307969 1.420767 13 1 0 0.003705 2.514229 2.006652 14 6 0 -0.128667 -0.747906 0.049219 15 1 0 -0.485370 -1.259082 -0.833005 16 1 0 0.959288 -0.758287 0.054288 17 1 0 -0.488498 -1.245496 0.940170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.952973 0.000000 3 H 2.582745 1.069843 0.000000 4 H 2.480656 1.105689 1.790191 0.000000 5 H 2.434267 1.102578 1.793495 1.844423 0.000000 6 C 1.879941 3.246722 3.743862 3.212644 4.029631 7 H 2.497059 3.713814 3.930521 3.755076 4.616202 8 H 2.399699 4.068441 4.676323 4.075158 4.674461 9 H 2.405340 3.180378 3.755845 2.770601 4.011607 10 C 1.967951 3.497112 4.001147 4.263875 3.459653 11 H 2.459738 3.479714 4.057888 4.296880 3.093870 12 H 2.499819 4.270974 4.883781 4.856921 4.290936 13 H 2.553088 3.952234 4.195782 4.832612 3.996260 14 C 2.044101 2.906287 3.922629 2.944714 2.881805 15 H 2.593492 2.975605 4.009698 2.605837 3.100509 16 H 2.644852 3.910450 4.879060 3.953429 3.917684 17 H 2.601801 3.052692 4.068963 3.253716 2.621441 6 7 8 9 10 6 C 0.000000 7 H 1.068572 0.000000 8 H 1.105512 1.793094 0.000000 9 H 1.105824 1.795302 1.843431 0.000000 10 C 3.297053 3.781326 3.223558 4.103991 0.000000 11 H 4.074758 4.675245 4.057174 4.701551 1.105851 12 H 3.278214 3.837434 2.833877 4.123422 1.108719 13 H 3.759101 3.965484 3.769197 4.680937 1.067254 14 C 2.810897 3.829739 2.795165 2.836151 2.796268 15 H 2.919712 3.950840 3.060640 2.523218 3.789619 16 H 2.981754 4.001330 2.543891 3.160310 2.904389 17 H 3.791542 4.757446 3.807230 3.836732 2.921300 11 12 13 14 15 11 H 0.000000 12 H 1.849628 0.000000 13 H 1.805192 1.800988 0.000000 14 C 2.787125 2.808699 3.806652 0.000000 15 H 3.807021 3.811767 4.747707 1.080211 0.000000 16 H 3.048221 2.489475 3.928642 1.088017 1.767801 17 H 2.487240 3.101947 3.938931 1.082066 1.773230 16 17 16 H 0.000000 17 H 1.765856 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4100792 3.0718416 2.6721127 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 252.0883674892 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.922308563 A.U. after 13 cycles Convg = 0.5255D-08 -V/T = 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002082917 0.001036409 0.010221613 2 6 0.025574484 -0.023268877 -0.003613443 3 1 -0.004860251 0.013167435 0.000775044 4 1 -0.006013619 -0.002230454 0.009546158 5 1 -0.006961552 -0.001219890 -0.008970618 6 6 0.002226981 -0.023908536 0.009222438 7 1 -0.002585184 0.013716725 -0.004299893 8 1 -0.006213381 0.000047967 -0.010607552 9 1 0.010892347 0.005908851 -0.000736796 10 6 0.003729361 -0.024635712 -0.014472813 11 1 0.010069908 0.006945580 -0.000243181 12 1 -0.007494988 -0.000281714 0.009810699 13 1 -0.002608990 0.014055923 0.005223564 14 6 -0.015038258 0.028917058 -0.000751235 15 1 -0.002887794 -0.006487464 -0.006168518 16 1 0.002902310 0.003230044 -0.000106999 17 1 -0.002814292 -0.004993343 0.005171531 ------------------------------------------------------------------- Cartesian Forces: Max 0.028917058 RMS 0.010434608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025707351 RMS 0.006562367 Search for a local minimum. Step number 13 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 5 6 7 8 9 11 12 13 10 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01908575 RMS(Int)= 0.00023116 Iteration 2 RMS(Cart)= 0.00021952 RMS(Int)= 0.00010297 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69058 -0.00310 0.00000 -0.00602 -0.00602 3.68456 R2 3.55257 0.00676 0.00000 0.01315 0.01315 3.56573 R3 3.71889 0.00147 0.00000 0.00285 0.00285 3.72174 R4 3.86279 -0.02571 0.00000 -0.05000 -0.05000 3.81279 R5 2.02171 0.01304 0.00000 0.02535 0.02535 2.04707 R6 2.08945 -0.00660 0.00000 -0.01284 -0.01284 2.07661 R7 2.08357 -0.00607 0.00000 -0.01181 -0.01181 2.07176 R8 2.01931 0.01459 0.00000 0.02838 0.02838 2.04769 R9 2.08912 -0.00800 0.00000 -0.01556 -0.01556 2.07355 R10 2.08971 -0.00780 0.00000 -0.01517 -0.01517 2.07454 R11 2.08975 -0.00868 0.00000 -0.01688 -0.01688 2.07287 R12 2.09518 -0.00938 0.00000 -0.01823 -0.01823 2.07694 R13 2.01682 0.01520 0.00000 0.02956 0.02956 2.04637 R14 2.04130 0.00906 0.00000 0.01763 0.01763 2.05893 R15 2.05605 0.00287 0.00000 0.00558 0.00558 2.06163 R16 2.04481 0.00749 0.00000 0.01457 0.01457 2.05938 A1 2.02064 -0.00174 0.00000 -0.00339 -0.00339 2.01725 A2 2.20310 0.00277 0.00000 0.00539 0.00541 2.20850 A3 1.62770 -0.00667 0.00000 -0.01298 -0.01298 1.61472 A4 2.05793 -0.00091 0.00000 -0.00177 -0.00179 2.05614 A5 1.59534 0.00157 0.00000 0.00306 0.00304 1.59838 A6 1.54195 0.00323 0.00000 0.00629 0.00632 1.54827 A7 1.99289 -0.01188 0.00000 -0.02312 -0.02298 1.96991 A8 1.83241 0.01234 0.00000 0.02401 0.02392 1.85633 A9 1.78035 0.01369 0.00000 0.02662 0.02653 1.80688 A10 1.93272 -0.00072 0.00000 -0.00140 -0.00126 1.93146 A11 1.94228 -0.00225 0.00000 -0.00438 -0.00422 1.93806 A12 1.97712 -0.01013 0.00000 -0.01970 -0.02013 1.95699 A13 1.96937 -0.00467 0.00000 -0.00909 -0.00906 1.96031 A14 1.81431 0.01209 0.00000 0.02351 0.02337 1.83768 A15 1.82079 0.01252 0.00000 0.02435 0.02422 1.84501 A16 1.93935 -0.00386 0.00000 -0.00751 -0.00747 1.93188 A17 1.94253 -0.00410 0.00000 -0.00797 -0.00793 1.93460 A18 1.97129 -0.01026 0.00000 -0.01995 -0.02032 1.95097 A19 1.79191 0.01165 0.00000 0.02266 0.02254 1.81445 A20 1.83677 0.01000 0.00000 0.01944 0.01933 1.85610 A21 1.93758 -0.00299 0.00000 -0.00581 -0.00580 1.93178 A22 1.97702 -0.00899 0.00000 -0.01749 -0.01779 1.95924 A23 1.96051 -0.00441 0.00000 -0.00857 -0.00857 1.95194 A24 1.94964 -0.00304 0.00000 -0.00592 -0.00591 1.94373 A25 1.88885 0.00371 0.00000 0.00722 0.00722 1.89607 A26 1.94674 -0.00564 0.00000 -0.01096 -0.01095 1.93579 A27 1.89762 0.00232 0.00000 0.00450 0.00450 1.90212 A28 1.90656 0.00079 0.00000 0.00155 0.00157 1.90812 A29 1.92308 -0.00256 0.00000 -0.00497 -0.00499 1.91809 A30 1.90107 0.00132 0.00000 0.00257 0.00258 1.90365 D1 -1.54122 -0.00127 0.00000 -0.00246 -0.00246 -1.54368 D2 0.57883 -0.00064 0.00000 -0.00124 -0.00139 0.57744 D3 2.64487 -0.00132 0.00000 -0.00257 -0.00239 2.64249 D4 1.53962 0.00108 0.00000 0.00211 0.00212 1.54174 D5 -2.62351 0.00172 0.00000 0.00334 0.00319 -2.62033 D6 -0.55747 0.00103 0.00000 0.00200 0.00219 -0.55528 D7 3.11634 0.00037 0.00000 0.00073 0.00070 3.11704 D8 -1.04680 0.00101 0.00000 0.00196 0.00177 -1.04503 D9 1.01925 0.00032 0.00000 0.00062 0.00077 1.02002 D10 1.52624 0.00292 0.00000 0.00568 0.00567 1.53191 D11 -2.65396 0.00341 0.00000 0.00664 0.00652 -2.64744 D12 -0.58473 0.00241 0.00000 0.00468 0.00480 -0.57993 D13 -1.55990 0.00063 0.00000 0.00123 0.00124 -1.55866 D14 0.54308 0.00113 0.00000 0.00220 0.00209 0.54517 D15 2.61231 0.00012 0.00000 0.00024 0.00037 2.61268 D16 -3.11105 -0.00384 0.00000 -0.00748 -0.00748 -3.11853 D17 -1.00807 -0.00335 0.00000 -0.00651 -0.00664 -1.01470 D18 1.06116 -0.00435 0.00000 -0.00847 -0.00835 1.05281 D19 0.57180 -0.00257 0.00000 -0.00500 -0.00509 0.56672 D20 2.64440 -0.00347 0.00000 -0.00675 -0.00666 2.63774 D21 -1.52664 -0.00265 0.00000 -0.00515 -0.00515 -1.53179 D22 -2.63169 -0.00020 0.00000 -0.00038 -0.00046 -2.63216 D23 -0.55910 -0.00110 0.00000 -0.00213 -0.00203 -0.56113 D24 1.55305 -0.00028 0.00000 -0.00054 -0.00053 1.55252 D25 -1.04840 0.00331 0.00000 0.00645 0.00635 -1.04205 D26 1.02420 0.00242 0.00000 0.00470 0.00478 1.02898 D27 3.13634 0.00324 0.00000 0.00629 0.00628 -3.14056 D28 0.98408 -0.00149 0.00000 -0.00289 -0.00288 0.98120 D29 3.08180 -0.00154 0.00000 -0.00300 -0.00300 3.07881 D30 -1.10475 -0.00189 0.00000 -0.00367 -0.00367 -1.10843 D31 -1.03905 0.00051 0.00000 0.00099 0.00100 -1.03805 D32 1.05868 0.00045 0.00000 0.00088 0.00089 1.05956 D33 -3.12788 0.00011 0.00000 0.00021 0.00021 -3.12767 D34 -3.09656 0.00141 0.00000 0.00274 0.00274 -3.09381 D35 -0.99883 0.00136 0.00000 0.00264 0.00263 -0.99620 D36 1.09780 0.00101 0.00000 0.00197 0.00195 1.09975 Item Value Threshold Converged? Maximum Force 0.025707 0.000450 NO RMS Force 0.006562 0.000300 NO Maximum Displacement 0.055131 0.001800 NO RMS Displacement 0.018998 0.001200 NO Predicted change in Energy=-6.284969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.857069 1.151579 0.026881 2 6 0 -2.706455 0.546374 -0.096256 3 1 0 -3.417078 1.363902 -0.107052 4 1 0 -2.778535 -0.042337 -1.021347 5 1 0 -2.833447 -0.073801 0.798836 6 6 0 -0.004984 1.507339 -1.618653 7 1 0 -0.165549 2.525290 -1.953554 8 1 0 1.061423 1.322228 -1.438301 9 1 0 -0.427812 0.789599 -2.333652 10 6 0 0.153613 1.504304 1.680023 11 1 0 -0.252027 0.780670 2.397682 12 1 0 1.209413 1.309919 1.444534 13 1 0 0.004250 2.525088 2.009192 14 6 0 -0.147207 -0.736924 0.049986 15 1 0 -0.507020 -1.255030 -0.838381 16 1 0 0.943735 -0.742847 0.054417 17 1 0 -0.509664 -1.240943 0.945645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.949786 0.000000 3 H 2.572288 1.083261 0.000000 4 H 2.493241 1.098895 1.794765 0.000000 5 H 2.450212 1.096328 1.796732 1.821283 0.000000 6 C 1.886901 3.246397 3.734689 3.232779 4.042829 7 H 2.507470 3.717777 3.915461 3.780135 4.631264 8 H 2.420018 4.074302 4.672358 4.096482 4.703583 9 H 2.426398 3.202704 3.771377 2.817829 4.042897 10 C 1.969460 3.500398 3.995395 4.276330 3.491337 11 H 2.474742 3.506971 4.078161 4.330168 3.154388 12 H 2.511007 4.276805 4.880036 4.879846 4.321611 13 H 2.560851 3.961836 4.187162 4.849715 4.033822 14 C 2.017642 2.866704 3.889754 2.924738 2.866425 15 H 2.581274 2.938251 3.982723 2.581450 3.080267 16 H 2.613905 3.874104 4.845736 3.937421 3.907543 17 H 2.586306 3.017608 4.043074 3.233187 2.604562 6 7 8 9 10 6 C 0.000000 7 H 1.083588 0.000000 8 H 1.097276 1.793963 0.000000 9 H 1.097797 1.796074 1.817462 0.000000 10 C 3.302488 3.787764 3.252879 4.118064 0.000000 11 H 4.089013 4.688756 4.090624 4.734607 1.096916 12 H 3.301038 3.861949 2.886658 4.150413 1.099070 13 H 3.767911 3.966382 3.801275 4.696690 1.082895 14 C 2.800232 3.828387 2.813519 2.844423 2.787583 15 H 2.914026 3.956138 3.076065 2.534288 3.793774 16 H 2.960163 3.992891 2.550802 3.151572 2.883848 17 H 3.792543 4.765321 3.836843 3.857926 2.918155 11 12 13 14 15 11 H 0.000000 12 H 1.823294 0.000000 13 H 1.805436 1.802191 0.000000 14 C 2.797455 2.823960 3.808169 0.000000 15 H 3.831605 3.838855 4.760185 1.089539 0.000000 16 H 3.040040 2.493363 3.922139 1.090968 1.778795 17 H 2.502341 3.116250 3.946927 1.089778 1.784084 16 17 16 H 0.000000 17 H 1.776164 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4304038 3.0894862 2.6636416 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 252.2993628004 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.927894269 A.U. after 13 cycles Convg = 0.3776D-08 -V/T = 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002570179 -0.002107341 0.007900355 2 6 0.015538933 -0.010708943 -0.003642411 3 1 0.000194364 0.005140329 0.000657119 4 1 -0.004889774 -0.002899574 0.004989900 5 1 -0.005659950 -0.001878856 -0.004606140 6 6 -0.001280201 -0.009284594 0.006397597 7 1 -0.001043218 0.003922537 -0.000952404 8 1 -0.001598090 -0.000262539 -0.007262415 9 1 0.006742172 0.002550709 -0.002364045 10 6 0.000748388 -0.009017681 -0.010396667 11 1 0.006046288 0.003118034 0.002190793 12 1 -0.001951485 -0.000709185 0.006748276 13 1 -0.001061211 0.003736763 0.001639593 14 6 -0.014084630 0.022603435 -0.001151091 15 1 -0.000558063 -0.003334151 -0.001172237 16 1 0.001008863 0.001753550 -0.000050696 17 1 -0.000722565 -0.002622495 0.001074471 ------------------------------------------------------------------- Cartesian Forces: Max 0.022603435 RMS 0.006083691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022288538 RMS 0.004387553 Search for a local minimum. Step number 14 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 5 6 7 8 9 11 12 13 14 10 ITU= 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01674146 RMS(Int)= 0.00015932 Iteration 2 RMS(Cart)= 0.00013687 RMS(Int)= 0.00007424 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68456 -0.00155 0.00000 -0.00347 -0.00347 3.68109 R2 3.56573 0.00434 0.00000 0.00974 0.00974 3.57547 R3 3.72174 0.00158 0.00000 0.00355 0.00355 3.72529 R4 3.81279 -0.02229 0.00000 -0.05000 -0.05000 3.76279 R5 2.04707 0.00375 0.00000 0.00841 0.00841 2.05548 R6 2.07661 -0.00233 0.00000 -0.00523 -0.00523 2.07138 R7 2.07176 -0.00205 0.00000 -0.00459 -0.00459 2.06717 R8 2.04769 0.00413 0.00000 0.00927 0.00927 2.05696 R9 2.07355 -0.00270 0.00000 -0.00606 -0.00606 2.06749 R10 2.07454 -0.00273 0.00000 -0.00611 -0.00611 2.06842 R11 2.07287 -0.00286 0.00000 -0.00641 -0.00641 2.06646 R12 2.07694 -0.00319 0.00000 -0.00716 -0.00716 2.06978 R13 2.04637 0.00416 0.00000 0.00934 0.00934 2.05572 R14 2.05893 0.00273 0.00000 0.00612 0.00612 2.06505 R15 2.06163 0.00100 0.00000 0.00223 0.00223 2.06386 R16 2.05938 0.00234 0.00000 0.00524 0.00524 2.06463 A1 2.01725 -0.00184 0.00000 -0.00412 -0.00412 2.01313 A2 2.20850 0.00303 0.00000 0.00679 0.00680 2.21530 A3 1.61472 -0.00501 0.00000 -0.01124 -0.01125 1.60347 A4 2.05614 -0.00111 0.00000 -0.00249 -0.00250 2.05363 A5 1.59838 0.00133 0.00000 0.00299 0.00297 1.60136 A6 1.54827 0.00234 0.00000 0.00524 0.00528 1.55355 A7 1.96991 -0.00844 0.00000 -0.01893 -0.01883 1.95108 A8 1.85633 0.00936 0.00000 0.02099 0.02092 1.87725 A9 1.80688 0.01015 0.00000 0.02277 0.02269 1.82957 A10 1.93146 -0.00070 0.00000 -0.00157 -0.00147 1.92999 A11 1.93806 -0.00186 0.00000 -0.00417 -0.00405 1.93401 A12 1.95699 -0.00781 0.00000 -0.01751 -0.01782 1.93916 A13 1.96031 -0.00367 0.00000 -0.00823 -0.00820 1.95211 A14 1.83768 0.00887 0.00000 0.01990 0.01981 1.85749 A15 1.84501 0.00899 0.00000 0.02016 0.02007 1.86508 A16 1.93188 -0.00279 0.00000 -0.00625 -0.00622 1.92566 A17 1.93460 -0.00287 0.00000 -0.00645 -0.00641 1.92818 A18 1.95097 -0.00767 0.00000 -0.01720 -0.01746 1.93351 A19 1.81445 0.00867 0.00000 0.01946 0.01937 1.83381 A20 1.85610 0.00783 0.00000 0.01756 0.01747 1.87357 A21 1.93178 -0.00249 0.00000 -0.00558 -0.00557 1.92620 A22 1.95924 -0.00696 0.00000 -0.01562 -0.01584 1.94340 A23 1.95194 -0.00337 0.00000 -0.00757 -0.00755 1.94439 A24 1.94373 -0.00237 0.00000 -0.00532 -0.00531 1.93842 A25 1.89607 0.00326 0.00000 0.00731 0.00730 1.90337 A26 1.93579 -0.00344 0.00000 -0.00771 -0.00770 1.92810 A27 1.90212 0.00219 0.00000 0.00491 0.00491 1.90702 A28 1.90812 0.00000 0.00000 0.00000 0.00001 1.90814 A29 1.91809 -0.00240 0.00000 -0.00538 -0.00540 1.91269 A30 1.90365 0.00036 0.00000 0.00082 0.00083 1.90447 D1 -1.54368 -0.00089 0.00000 -0.00200 -0.00200 -1.54568 D2 0.57744 -0.00054 0.00000 -0.00121 -0.00132 0.57612 D3 2.64249 -0.00061 0.00000 -0.00136 -0.00123 2.64126 D4 1.54174 0.00083 0.00000 0.00185 0.00186 1.54360 D5 -2.62033 0.00118 0.00000 0.00265 0.00254 -2.61778 D6 -0.55528 0.00111 0.00000 0.00249 0.00263 -0.55264 D7 3.11704 0.00017 0.00000 0.00037 0.00034 3.11738 D8 -1.04503 0.00052 0.00000 0.00117 0.00102 -1.04401 D9 1.02002 0.00045 0.00000 0.00101 0.00111 1.02113 D10 1.53191 0.00215 0.00000 0.00482 0.00482 1.53673 D11 -2.64744 0.00236 0.00000 0.00529 0.00521 -2.64224 D12 -0.57993 0.00195 0.00000 0.00438 0.00446 -0.57547 D13 -1.55866 0.00044 0.00000 0.00100 0.00101 -1.55765 D14 0.54517 0.00066 0.00000 0.00147 0.00140 0.54657 D15 2.61268 0.00025 0.00000 0.00056 0.00065 2.61333 D16 -3.11853 -0.00288 0.00000 -0.00646 -0.00646 -3.12499 D17 -1.01470 -0.00267 0.00000 -0.00598 -0.00607 -1.02077 D18 1.05281 -0.00307 0.00000 -0.00689 -0.00682 1.04599 D19 0.56672 -0.00217 0.00000 -0.00488 -0.00494 0.56177 D20 2.63774 -0.00251 0.00000 -0.00563 -0.00556 2.63218 D21 -1.53179 -0.00197 0.00000 -0.00441 -0.00441 -1.53620 D22 -2.63216 -0.00044 0.00000 -0.00098 -0.00104 -2.63320 D23 -0.56113 -0.00077 0.00000 -0.00173 -0.00166 -0.56279 D24 1.55252 -0.00023 0.00000 -0.00051 -0.00050 1.55202 D25 -1.04205 0.00232 0.00000 0.00520 0.00512 -1.03693 D26 1.02898 0.00198 0.00000 0.00444 0.00450 1.03347 D27 -3.14056 0.00252 0.00000 0.00566 0.00565 -3.13491 D28 0.98120 -0.00160 0.00000 -0.00360 -0.00359 0.97761 D29 3.07881 -0.00163 0.00000 -0.00366 -0.00366 3.07515 D30 -1.10843 -0.00190 0.00000 -0.00427 -0.00428 -1.11270 D31 -1.03805 0.00041 0.00000 0.00093 0.00094 -1.03710 D32 1.05956 0.00039 0.00000 0.00087 0.00087 1.06044 D33 -3.12767 0.00011 0.00000 0.00025 0.00025 -3.12742 D34 -3.09381 0.00149 0.00000 0.00335 0.00335 -3.09047 D35 -0.99620 0.00147 0.00000 0.00329 0.00328 -0.99293 D36 1.09975 0.00119 0.00000 0.00267 0.00266 1.10241 Item Value Threshold Converged? Maximum Force 0.022289 0.000450 NO RMS Force 0.004388 0.000300 NO Maximum Displacement 0.047868 0.001800 NO RMS Displacement 0.016708 0.001200 NO Predicted change in Energy=-3.124276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.854344 1.144732 0.031277 2 6 0 -2.698371 0.530615 -0.098858 3 1 0 -3.400704 1.361118 -0.109344 4 1 0 -2.786157 -0.059867 -1.018165 5 1 0 -2.848477 -0.094150 0.786440 6 6 0 -0.001765 1.503395 -1.619282 7 1 0 -0.169357 2.527561 -1.947638 8 1 0 1.065988 1.324772 -1.461208 9 1 0 -0.410175 0.796007 -2.347889 10 6 0 0.161581 1.501061 1.682672 11 1 0 -0.226696 0.787667 2.414864 12 1 0 1.217947 1.312253 1.463397 13 1 0 0.007216 2.527566 2.008020 14 6 0 -0.164959 -0.723197 0.051220 15 1 0 -0.525379 -1.246020 -0.838116 16 1 0 0.927176 -0.727268 0.055173 17 1 0 -0.527937 -1.231836 0.947436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.947950 0.000000 3 H 2.559403 1.087712 0.000000 4 H 2.506848 1.096129 1.795222 0.000000 5 H 2.466103 1.093900 1.795882 1.806006 0.000000 6 C 1.892056 3.244946 3.721954 3.249303 4.055049 7 H 2.509488 3.715063 3.896347 3.795570 4.639638 8 H 2.438770 4.081309 4.666926 4.117346 4.731628 9 H 2.445266 3.219381 3.778055 2.854116 4.069609 10 C 1.971340 3.506414 3.990085 4.291873 3.522553 11 H 2.490567 3.534692 4.095704 4.365185 3.209844 12 H 2.524563 4.288257 4.879327 4.906497 4.355691 13 H 2.561645 3.968242 4.178246 4.863695 4.064558 14 C 1.991183 2.830680 3.852298 2.907623 2.852634 15 H 2.565103 2.902555 3.949148 2.559393 3.059864 16 H 2.584331 3.840649 4.808219 3.922540 3.897582 17 H 2.567872 2.985256 4.011607 3.215067 2.589432 6 7 8 9 10 6 C 0.000000 7 H 1.088495 0.000000 8 H 1.094071 1.791478 0.000000 9 H 1.094562 1.793453 1.801348 0.000000 10 C 3.305993 3.787133 3.276128 4.131516 0.000000 11 H 4.103314 4.697014 4.121097 4.766292 1.093524 12 H 3.320714 3.877724 2.928577 4.176505 1.095280 13 H 3.769127 3.959597 3.821420 4.706001 1.087838 14 C 2.788355 3.816134 2.827869 2.850234 2.777695 15 H 2.905800 3.949393 3.087016 2.542156 3.791139 16 H 2.939828 3.975871 2.555298 3.143816 2.863624 17 H 3.787663 4.758477 3.857254 3.871070 2.912857 11 12 13 14 15 11 H 0.000000 12 H 1.807615 0.000000 13 H 1.802078 1.799852 0.000000 14 C 2.805946 2.837205 3.798180 0.000000 15 H 3.847982 3.857578 4.756478 1.092778 0.000000 16 H 3.032258 2.495454 3.905621 1.092149 1.782410 17 H 2.514455 3.128373 3.942630 1.092553 1.785610 16 17 16 H 0.000000 17 H 1.779909 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4577436 3.1061073 2.6552815 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 252.6318657679 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.930934640 A.U. after 13 cycles Convg = 0.3214D-08 -V/T = 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002740860 -0.004532424 0.006173458 2 6 0.010033195 -0.005280863 -0.003716497 3 1 0.000971701 0.002197288 0.000496382 4 1 -0.003797933 -0.002656855 0.002562586 5 1 -0.004335355 -0.001604538 -0.002282333 6 6 -0.002359351 -0.003558850 0.005027980 7 1 -0.000483216 0.001048424 -0.000094471 8 1 0.000228451 -0.000253076 -0.004893456 9 1 0.004155541 0.000991188 -0.002524087 10 6 0.000317750 -0.003201249 -0.007974952 11 1 0.003640450 0.001401346 0.002699762 12 1 0.000359020 -0.000738969 0.004720553 13 1 -0.000541208 0.000851527 0.000597795 14 6 -0.011690724 0.018426751 -0.000967996 15 1 0.000255672 -0.002059255 0.000313124 16 1 0.000386301 0.000648608 0.000015059 17 1 0.000118846 -0.001679053 -0.000152908 ------------------------------------------------------------------- Cartesian Forces: Max 0.018426751 RMS 0.004357756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018179786 RMS 0.003213575 Search for a local minimum. Step number 15 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 5 6 7 8 9 11 12 13 14 15 10 ITU= 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01566484 RMS(Int)= 0.00012212 Iteration 2 RMS(Cart)= 0.00010493 RMS(Int)= 0.00005555 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68109 -0.00021 0.00000 -0.00058 -0.00058 3.68051 R2 3.57547 0.00253 0.00000 0.00695 0.00695 3.58241 R3 3.72529 0.00168 0.00000 0.00463 0.00463 3.72992 R4 3.76279 -0.01818 0.00000 -0.05000 -0.05000 3.71279 R5 2.05548 0.00105 0.00000 0.00289 0.00289 2.05837 R6 2.07138 -0.00042 0.00000 -0.00115 -0.00115 2.07024 R7 2.06717 -0.00034 0.00000 -0.00093 -0.00093 2.06624 R8 2.05696 0.00109 0.00000 0.00299 0.00299 2.05995 R9 2.06749 -0.00044 0.00000 -0.00121 -0.00121 2.06628 R10 2.06842 -0.00051 0.00000 -0.00141 -0.00141 2.06701 R11 2.06646 -0.00040 0.00000 -0.00109 -0.00109 2.06537 R12 2.06978 -0.00047 0.00000 -0.00129 -0.00129 2.06849 R13 2.05572 0.00105 0.00000 0.00290 0.00290 2.05862 R14 2.06505 0.00065 0.00000 0.00179 0.00179 2.06684 R15 2.06386 0.00038 0.00000 0.00105 0.00105 2.06491 R16 2.06463 0.00062 0.00000 0.00170 0.00170 2.06632 A1 2.01313 -0.00193 0.00000 -0.00531 -0.00531 2.00783 A2 2.21530 0.00328 0.00000 0.00902 0.00903 2.22433 A3 1.60347 -0.00352 0.00000 -0.00968 -0.00968 1.59379 A4 2.05363 -0.00131 0.00000 -0.00359 -0.00360 2.05003 A5 1.60136 0.00119 0.00000 0.00328 0.00326 1.60462 A6 1.55355 0.00159 0.00000 0.00437 0.00441 1.55796 A7 1.95108 -0.00555 0.00000 -0.01526 -0.01519 1.93589 A8 1.87725 0.00682 0.00000 0.01876 0.01870 1.89594 A9 1.82957 0.00710 0.00000 0.01952 0.01946 1.84902 A10 1.92999 -0.00070 0.00000 -0.00193 -0.00186 1.92813 A11 1.93401 -0.00153 0.00000 -0.00421 -0.00413 1.92987 A12 1.93916 -0.00570 0.00000 -0.01567 -0.01590 1.92326 A13 1.95211 -0.00262 0.00000 -0.00721 -0.00719 1.94492 A14 1.85749 0.00620 0.00000 0.01705 0.01698 1.87447 A15 1.86508 0.00616 0.00000 0.01693 0.01687 1.88195 A16 1.92566 -0.00195 0.00000 -0.00536 -0.00533 1.92033 A17 1.92818 -0.00195 0.00000 -0.00537 -0.00534 1.92284 A18 1.93351 -0.00544 0.00000 -0.01497 -0.01515 1.91836 A19 1.83381 0.00614 0.00000 0.01688 0.01681 1.85062 A20 1.87357 0.00594 0.00000 0.01634 0.01627 1.88984 A21 1.92620 -0.00193 0.00000 -0.00530 -0.00529 1.92091 A22 1.94340 -0.00517 0.00000 -0.01422 -0.01440 1.92900 A23 1.94439 -0.00248 0.00000 -0.00681 -0.00680 1.93759 A24 1.93842 -0.00177 0.00000 -0.00488 -0.00487 1.93355 A25 1.90337 0.00267 0.00000 0.00735 0.00734 1.91071 A26 1.92810 -0.00173 0.00000 -0.00477 -0.00476 1.92334 A27 1.90702 0.00191 0.00000 0.00527 0.00526 1.91228 A28 1.90814 -0.00050 0.00000 -0.00139 -0.00138 1.90676 A29 1.91269 -0.00207 0.00000 -0.00569 -0.00572 1.90697 A30 1.90447 -0.00030 0.00000 -0.00082 -0.00081 1.90366 D1 -1.54568 -0.00048 0.00000 -0.00133 -0.00132 -1.54700 D2 0.57612 -0.00025 0.00000 -0.00069 -0.00077 0.57535 D3 2.64126 -0.00002 0.00000 -0.00006 0.00004 2.64129 D4 1.54360 0.00052 0.00000 0.00144 0.00145 1.54506 D5 -2.61778 0.00075 0.00000 0.00207 0.00200 -2.61578 D6 -0.55264 0.00098 0.00000 0.00270 0.00281 -0.54984 D7 3.11738 -0.00002 0.00000 -0.00005 -0.00008 3.11729 D8 -1.04401 0.00021 0.00000 0.00058 0.00047 -1.04354 D9 1.02113 0.00044 0.00000 0.00121 0.00127 1.02240 D10 1.53673 0.00141 0.00000 0.00388 0.00388 1.54061 D11 -2.64224 0.00148 0.00000 0.00406 0.00400 -2.63824 D12 -0.57547 0.00137 0.00000 0.00377 0.00382 -0.57165 D13 -1.55765 0.00036 0.00000 0.00098 0.00099 -1.55666 D14 0.54657 0.00042 0.00000 0.00116 0.00111 0.54768 D15 2.61333 0.00032 0.00000 0.00087 0.00093 2.61426 D16 -3.12499 -0.00203 0.00000 -0.00557 -0.00558 -3.13057 D17 -1.02077 -0.00196 0.00000 -0.00539 -0.00546 -1.02623 D18 1.04599 -0.00207 0.00000 -0.00568 -0.00563 1.04035 D19 0.56177 -0.00166 0.00000 -0.00456 -0.00461 0.55716 D20 2.63218 -0.00169 0.00000 -0.00465 -0.00460 2.62759 D21 -1.53620 -0.00129 0.00000 -0.00355 -0.00355 -1.53974 D22 -2.63320 -0.00064 0.00000 -0.00177 -0.00181 -2.63501 D23 -0.56279 -0.00068 0.00000 -0.00186 -0.00180 -0.56459 D24 1.55202 -0.00028 0.00000 -0.00076 -0.00075 1.55127 D25 -1.03693 0.00154 0.00000 0.00424 0.00417 -1.03276 D26 1.03347 0.00151 0.00000 0.00415 0.00418 1.03766 D27 -3.13491 0.00191 0.00000 0.00525 0.00524 -3.12967 D28 0.97761 -0.00172 0.00000 -0.00473 -0.00472 0.97289 D29 3.07515 -0.00172 0.00000 -0.00473 -0.00473 3.07042 D30 -1.11270 -0.00195 0.00000 -0.00537 -0.00538 -1.11808 D31 -1.03710 0.00033 0.00000 0.00090 0.00091 -1.03619 D32 1.06044 0.00033 0.00000 0.00090 0.00090 1.06134 D33 -3.12742 0.00010 0.00000 0.00026 0.00026 -3.12716 D34 -3.09047 0.00160 0.00000 0.00439 0.00439 -3.08607 D35 -0.99293 0.00160 0.00000 0.00439 0.00438 -0.98854 D36 1.10241 0.00137 0.00000 0.00376 0.00374 1.10615 Item Value Threshold Converged? Maximum Force 0.018180 0.000450 NO RMS Force 0.003214 0.000300 NO Maximum Displacement 0.046567 0.001800 NO RMS Displacement 0.015653 0.001200 NO Predicted change in Energy=-1.247348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.852236 1.138389 0.035898 2 6 0 -2.692643 0.516483 -0.103540 3 1 0 -3.386975 1.355671 -0.114078 4 1 0 -2.793450 -0.075790 -1.019630 5 1 0 -2.864158 -0.113136 0.773785 6 6 0 -0.000099 1.500379 -1.618377 7 1 0 -0.173757 2.527475 -1.939607 8 1 0 1.070587 1.327458 -1.479384 9 1 0 -0.397280 0.801061 -2.359749 10 6 0 0.171106 1.498565 1.684802 11 1 0 -0.202054 0.793352 2.431769 12 1 0 1.230247 1.314530 1.478653 13 1 0 0.012823 2.527542 2.005559 14 6 0 -0.181726 -0.708298 0.053330 15 1 0 -0.541575 -1.235304 -0.834929 16 1 0 0.910960 -0.712930 0.056981 17 1 0 -0.544182 -1.221037 0.948517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.947642 0.000000 3 H 2.548452 1.089240 0.000000 4 H 2.521246 1.095523 1.794820 0.000000 5 H 2.481657 1.093406 1.794166 1.795197 0.000000 6 C 1.895732 3.242310 3.708744 3.262762 4.065551 7 H 2.508489 3.709450 3.876913 3.806066 4.644737 8 H 2.455417 4.088095 4.662050 4.136576 4.757551 9 H 2.461687 3.231123 3.780067 2.882086 4.091489 10 C 1.973788 3.516207 3.989527 4.310585 3.555328 11 H 2.506389 3.564756 4.115977 4.402602 3.264572 12 H 2.539548 4.304565 4.884386 4.936046 4.393088 13 H 2.560788 3.976456 4.174299 4.878963 4.094810 14 C 1.964724 2.798106 3.815968 2.893512 2.840548 15 H 2.547404 2.868934 3.915237 2.539592 3.040002 16 H 2.556695 3.810929 4.772905 3.909948 3.889097 17 H 2.548462 2.956634 3.981206 3.200688 2.576871 6 7 8 9 10 6 C 0.000000 7 H 1.090079 0.000000 8 H 1.093430 1.788921 0.000000 9 H 1.093815 1.790807 1.790746 0.000000 10 C 3.307613 3.783376 3.293997 4.143425 0.000000 11 H 4.116352 4.702863 4.147530 4.795501 1.092947 12 H 3.337647 3.889340 2.962371 4.200694 1.094599 13 H 3.766715 3.949576 3.834565 4.712201 1.089373 14 C 2.775941 3.800276 2.839331 2.854397 2.767027 15 H 2.896714 3.938796 3.095503 2.548074 3.785631 16 H 2.921574 3.957677 2.559117 3.137555 2.843923 17 H 3.780354 4.746559 3.872597 3.880088 2.906886 11 12 13 14 15 11 H 0.000000 12 H 1.797649 0.000000 13 H 1.798678 1.797540 0.000000 14 C 2.812889 2.849044 3.784140 0.000000 15 H 3.860316 3.872167 4.747078 1.093723 0.000000 16 H 3.024452 2.496736 3.886421 1.092702 1.782761 17 H 2.524847 3.139863 3.934392 1.093451 1.783505 16 17 16 H 0.000000 17 H 1.780575 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4903408 3.1190247 2.6462680 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 252.9836591370 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.932917249 A.U. after 13 cycles Convg = 0.3937D-08 -V/T = 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002487127 -0.006004515 0.004888887 2 6 0.005988326 -0.002723474 -0.003969919 3 1 0.000604497 0.000942133 0.000338252 4 1 -0.002749067 -0.001953521 0.001346253 5 1 -0.003020354 -0.000878104 -0.001047584 6 6 -0.002352476 -0.001057314 0.003864129 7 1 -0.000229229 0.000257938 0.000006571 8 1 0.000546549 -0.000082939 -0.003088712 9 1 0.002466479 0.000432847 -0.001892794 10 6 0.001194036 -0.000857122 -0.005869862 11 1 0.002085481 0.000821987 0.002164233 12 1 0.000853102 -0.000551386 0.003275788 13 1 -0.000331032 0.000136684 0.000311137 14 6 -0.008700704 0.014390438 -0.000613882 15 1 0.000476814 -0.001457637 0.000550063 16 1 0.000234200 -0.000164763 0.000079593 17 1 0.000446251 -0.001251251 -0.000342152 ------------------------------------------------------------------- Cartesian Forces: Max 0.014390438 RMS 0.003248608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013402231 RMS 0.002286062 Search for a local minimum. Step number 16 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 5 6 7 8 9 11 12 13 14 15 16 10 ITU= 0 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01574774 RMS(Int)= 0.00010722 Iteration 2 RMS(Cart)= 0.00010015 RMS(Int)= 0.00004405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68051 0.00093 0.00000 0.00346 0.00346 3.68397 R2 3.58241 0.00108 0.00000 0.00402 0.00402 3.58644 R3 3.72992 0.00179 0.00000 0.00669 0.00669 3.73661 R4 3.71279 -0.01340 0.00000 -0.05000 -0.05000 3.66279 R5 2.05837 0.00034 0.00000 0.00128 0.00128 2.05964 R6 2.07024 0.00018 0.00000 0.00067 0.00067 2.07091 R7 2.06624 0.00013 0.00000 0.00050 0.00050 2.06674 R8 2.05995 0.00028 0.00000 0.00103 0.00103 2.06098 R9 2.06628 0.00016 0.00000 0.00059 0.00059 2.06687 R10 2.06701 0.00011 0.00000 0.00041 0.00041 2.06742 R11 2.06537 0.00024 0.00000 0.00089 0.00089 2.06626 R12 2.06849 0.00030 0.00000 0.00113 0.00113 2.06962 R13 2.05862 0.00026 0.00000 0.00099 0.00099 2.05960 R14 2.06684 0.00010 0.00000 0.00038 0.00038 2.06722 R15 2.06491 0.00023 0.00000 0.00086 0.00086 2.06577 R16 2.06632 0.00016 0.00000 0.00060 0.00060 2.06692 A1 2.00783 -0.00204 0.00000 -0.00762 -0.00761 2.00022 A2 2.22433 0.00361 0.00000 0.01347 0.01347 2.23780 A3 1.59379 -0.00219 0.00000 -0.00817 -0.00816 1.58563 A4 2.05003 -0.00155 0.00000 -0.00580 -0.00581 2.04422 A5 1.60462 0.00113 0.00000 0.00420 0.00418 1.60880 A6 1.55796 0.00095 0.00000 0.00353 0.00359 1.56155 A7 1.93589 -0.00318 0.00000 -0.01187 -0.01182 1.92407 A8 1.89594 0.00469 0.00000 0.01751 0.01745 1.91339 A9 1.84902 0.00446 0.00000 0.01663 0.01657 1.86560 A10 1.92813 -0.00071 0.00000 -0.00264 -0.00258 1.92554 A11 1.92987 -0.00124 0.00000 -0.00464 -0.00458 1.92529 A12 1.92326 -0.00378 0.00000 -0.01409 -0.01428 1.90899 A13 1.94492 -0.00161 0.00000 -0.00599 -0.00597 1.93895 A14 1.87447 0.00396 0.00000 0.01478 0.01473 1.88920 A15 1.88195 0.00386 0.00000 0.01438 0.01434 1.89628 A16 1.92033 -0.00129 0.00000 -0.00482 -0.00480 1.91553 A17 1.92284 -0.00126 0.00000 -0.00471 -0.00469 1.91815 A18 1.91836 -0.00351 0.00000 -0.01308 -0.01321 1.90515 A19 1.85062 0.00393 0.00000 0.01465 0.01459 1.86521 A20 1.88984 0.00431 0.00000 0.01608 0.01602 1.90586 A21 1.92091 -0.00135 0.00000 -0.00503 -0.00502 1.91589 A22 1.92900 -0.00355 0.00000 -0.01324 -0.01338 1.91562 A23 1.93759 -0.00171 0.00000 -0.00638 -0.00636 1.93123 A24 1.93355 -0.00127 0.00000 -0.00472 -0.00471 1.92884 A25 1.91071 0.00204 0.00000 0.00763 0.00762 1.91833 A26 1.92334 -0.00043 0.00000 -0.00161 -0.00161 1.92173 A27 1.91228 0.00157 0.00000 0.00587 0.00586 1.91814 A28 1.90676 -0.00080 0.00000 -0.00299 -0.00299 1.90377 A29 1.90697 -0.00167 0.00000 -0.00624 -0.00627 1.90071 A30 1.90366 -0.00074 0.00000 -0.00278 -0.00277 1.90089 D1 -1.54700 -0.00006 0.00000 -0.00024 -0.00022 -1.54722 D2 0.57535 0.00013 0.00000 0.00049 0.00043 0.57578 D3 2.64129 0.00048 0.00000 0.00180 0.00188 2.64317 D4 1.54506 0.00021 0.00000 0.00078 0.00080 1.54586 D5 -2.61578 0.00040 0.00000 0.00151 0.00146 -2.61432 D6 -0.54984 0.00076 0.00000 0.00282 0.00290 -0.54693 D7 3.11729 -0.00019 0.00000 -0.00070 -0.00074 3.11656 D8 -1.04354 0.00001 0.00000 0.00002 -0.00008 -1.04362 D9 1.02240 0.00036 0.00000 0.00133 0.00137 1.02377 D10 1.54061 0.00072 0.00000 0.00270 0.00270 1.54331 D11 -2.63824 0.00072 0.00000 0.00268 0.00264 -2.63560 D12 -0.57165 0.00076 0.00000 0.00282 0.00286 -0.56879 D13 -1.55666 0.00032 0.00000 0.00120 0.00121 -1.55546 D14 0.54768 0.00032 0.00000 0.00118 0.00114 0.54882 D15 2.61426 0.00035 0.00000 0.00132 0.00136 2.61562 D16 -3.13057 -0.00128 0.00000 -0.00476 -0.00477 -3.13533 D17 -1.02623 -0.00128 0.00000 -0.00478 -0.00483 -1.03106 D18 1.04035 -0.00124 0.00000 -0.00464 -0.00461 1.03575 D19 0.55716 -0.00111 0.00000 -0.00416 -0.00420 0.55297 D20 2.62759 -0.00098 0.00000 -0.00366 -0.00361 2.62397 D21 -1.53974 -0.00065 0.00000 -0.00242 -0.00241 -1.54215 D22 -2.63501 -0.00084 0.00000 -0.00314 -0.00318 -2.63819 D23 -0.56459 -0.00071 0.00000 -0.00265 -0.00259 -0.56718 D24 1.55127 -0.00038 0.00000 -0.00140 -0.00139 1.54988 D25 -1.03276 0.00091 0.00000 0.00341 0.00334 -1.02942 D26 1.03766 0.00105 0.00000 0.00390 0.00393 1.04159 D27 -3.12967 0.00138 0.00000 0.00514 0.00513 -3.12454 D28 0.97289 -0.00188 0.00000 -0.00700 -0.00699 0.96589 D29 3.07042 -0.00184 0.00000 -0.00688 -0.00688 3.06353 D30 -1.11808 -0.00204 0.00000 -0.00761 -0.00762 -1.12570 D31 -1.03619 0.00023 0.00000 0.00085 0.00087 -1.03533 D32 1.06134 0.00026 0.00000 0.00097 0.00098 1.06231 D33 -3.12716 0.00006 0.00000 0.00024 0.00024 -3.12692 D34 -3.08607 0.00175 0.00000 0.00653 0.00653 -3.07955 D35 -0.98854 0.00178 0.00000 0.00664 0.00664 -0.98191 D36 1.10615 0.00158 0.00000 0.00591 0.00590 1.11205 Item Value Threshold Converged? Maximum Force 0.013402 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.052135 0.001800 NO RMS Displacement 0.015745 0.001200 NO Predicted change in Energy=-6.792767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.850771 1.131650 0.041492 2 6 0 -2.689703 0.502939 -0.111780 3 1 0 -3.377539 1.348323 -0.122994 4 1 0 -2.800884 -0.090416 -1.026395 5 1 0 -2.882141 -0.131541 0.758003 6 6 0 -0.000399 1.498325 -1.615100 7 1 0 -0.179721 2.527268 -1.929080 8 1 0 1.073554 1.330929 -1.493125 9 1 0 -0.388384 0.806141 -2.368261 10 6 0 0.184097 1.496718 1.686366 11 1 0 -0.174465 0.799140 2.448195 12 1 0 1.246602 1.317146 1.490670 13 1 0 0.022769 2.527247 2.002366 14 6 0 -0.197708 -0.693215 0.057184 15 1 0 -0.556215 -1.224854 -0.829102 16 1 0 0.895416 -0.701142 0.060775 17 1 0 -0.558923 -1.210249 0.950786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.949473 0.000000 3 H 2.541370 1.089916 0.000000 4 H 2.537079 1.095879 1.794055 0.000000 5 H 2.497099 1.093672 1.792086 1.786720 0.000000 6 C 1.897862 3.237765 3.695126 3.273131 4.073392 7 H 2.506234 3.701419 3.857188 3.812821 4.646801 8 H 2.469370 4.093384 4.657230 4.153231 4.780578 9 H 2.475211 3.237238 3.777596 2.902512 4.107505 10 C 1.977331 3.532656 3.997632 4.334533 3.593731 11 H 2.521938 3.601060 4.143947 4.445465 3.324820 12 H 2.556071 4.327272 4.897710 4.969808 4.436442 13 H 2.560428 3.990607 4.179607 4.898833 4.129903 14 C 1.938265 2.769364 3.783076 2.883407 2.830690 15 H 2.529389 2.837533 3.883259 2.522779 3.020624 16 H 2.531534 3.785851 4.742596 3.900969 3.883363 17 H 2.529127 2.933306 3.955236 3.192124 2.568680 6 7 8 9 10 6 C 0.000000 7 H 1.090626 0.000000 8 H 1.093743 1.786612 0.000000 9 H 1.094030 1.788490 1.782842 0.000000 10 C 3.306617 3.777016 3.305720 4.152666 0.000000 11 H 4.126685 4.706059 4.168256 4.821210 1.093420 12 H 3.351663 3.897882 2.988841 4.222044 1.095198 13 H 3.761021 3.936657 3.841066 4.715256 1.089896 14 C 2.763750 3.783792 2.848987 2.857833 2.756051 15 H 2.888326 3.928119 3.103079 2.553844 3.779233 16 H 2.906664 3.941836 2.564303 3.133729 2.824731 17 H 3.772545 4.733546 3.885263 3.887285 2.901867 11 12 13 14 15 11 H 0.000000 12 H 1.790145 0.000000 13 H 1.795555 1.795535 0.000000 14 C 2.818616 2.860501 3.768782 0.000000 15 H 3.870783 3.885004 4.736106 1.093925 0.000000 16 H 3.015836 2.498282 3.867012 1.093159 1.781401 17 H 2.535288 3.152637 3.925948 1.093766 1.779950 16 17 16 H 0.000000 17 H 1.779441 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5295732 3.1244775 2.6357019 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.3077742954 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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 and R2 ints in memory in canonical form, NReq=96272890. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.934225961 A.U. after 13 cycles Convg = 0.8292D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001734420 -0.006514849 0.004013477 2 6 0.002534247 -0.001303269 -0.004487368 3 1 0.000078872 0.000319608 0.000201913 4 1 -0.001745289 -0.001143577 0.000689987 5 1 -0.001732939 -0.000047424 -0.000267473 6 6 -0.002003592 0.000365476 0.002824713 7 1 -0.000080888 0.000097671 -0.000118377 8 1 0.000300425 0.000116727 -0.001593186 9 1 0.001219196 0.000275882 -0.000994009 10 6 0.002707852 0.000433477 -0.003952774 11 1 0.000857267 0.000662097 0.001241145 12 1 0.000623502 -0.000311301 0.002094933 13 1 -0.000232351 0.000049478 0.000241131 14 6 -0.005408237 0.009656190 -0.000216501 15 1 0.000433535 -0.001051122 0.000383912 16 1 0.000189960 -0.000661360 0.000140362 17 1 0.000524023 -0.000943705 -0.000201885 ------------------------------------------------------------------- Cartesian Forces: Max 0.009656190 RMS 0.002308328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008025415 RMS 0.001524181 Search for a local minimum. Step number 17 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 5 6 7 8 9 11 12 13 14 15 16 10 17 ITU= 0 0 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04988 0.00001 0.00882 0.00900 0.00900 Eigenvalues --- 0.02456 0.02571 0.05942 0.06013 0.06051 Eigenvalues --- 0.06081 0.06109 0.06328 0.06439 0.06682 Eigenvalues --- 0.08249 0.10027 0.10714 0.12407 0.13901 Eigenvalues --- 0.15653 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16129 0.16953 Eigenvalues --- 0.18324 0.22211 0.24581 0.32388 0.37152 Eigenvalues --- 0.37221 0.37224 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37243 0.37526 0.42806 RFO step: Lambda=-5.22012652D-02 EMin=-4.98761447D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.57D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.94D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15212857 RMS(Int)= 0.00766340 Iteration 2 RMS(Cart)= 0.01563345 RMS(Int)= 0.00133033 Iteration 3 RMS(Cart)= 0.00018329 RMS(Int)= 0.00132712 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00132712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68397 0.00182 0.00000 0.13520 0.13520 3.81917 R2 3.58644 -0.00019 0.00000 -0.05892 -0.05892 3.52752 R3 3.73661 0.00192 0.00000 0.17685 0.17685 3.91346 R4 3.66279 -0.00803 0.00000 -0.18485 -0.18485 3.47794 R5 2.05964 0.00020 0.00000 0.01709 0.01709 2.07673 R6 2.07091 0.00022 0.00000 -0.03146 -0.03146 2.03945 R7 2.06674 0.00012 0.00000 -0.03840 -0.03840 2.02834 R8 2.06098 0.00014 0.00000 0.01926 0.01926 2.08024 R9 2.06687 0.00010 0.00000 -0.03776 -0.03776 2.02912 R10 2.06742 0.00008 0.00000 -0.03792 -0.03792 2.02950 R11 2.06626 0.00016 0.00000 -0.03891 -0.03891 2.02735 R12 2.06962 0.00028 0.00000 -0.03231 -0.03231 2.03731 R13 2.05960 0.00015 0.00000 0.01917 0.01917 2.07877 R14 2.06722 0.00006 0.00000 -0.00595 -0.00595 2.06127 R15 2.06577 0.00019 0.00000 -0.00970 -0.00970 2.05607 R16 2.06692 0.00011 0.00000 -0.00651 -0.00651 2.06041 A1 2.00022 -0.00221 0.00000 -0.16615 -0.16555 1.83467 A2 2.23780 0.00412 0.00000 0.24517 0.24448 2.48229 A3 1.58563 -0.00105 0.00000 -0.03479 -0.02741 1.55821 A4 2.04422 -0.00192 0.00000 -0.07849 -0.07846 1.96576 A5 1.60880 0.00115 0.00000 0.05566 0.05300 1.66181 A6 1.56155 0.00041 0.00000 -0.01969 -0.01294 1.54860 A7 1.92407 -0.00135 0.00000 -0.03168 -0.03211 1.89196 A8 1.91339 0.00290 0.00000 0.09197 0.09175 2.00514 A9 1.86560 0.00212 0.00000 -0.01600 -0.01676 1.84883 A10 1.92554 -0.00065 0.00000 -0.00881 -0.00877 1.91678 A11 1.92529 -0.00092 0.00000 -0.02290 -0.02398 1.90131 A12 1.90899 -0.00201 0.00000 -0.01175 -0.01226 1.89673 A13 1.93895 -0.00066 0.00000 0.00179 0.00172 1.94067 A14 1.88920 0.00205 0.00000 0.01907 0.01873 1.90793 A15 1.89628 0.00193 0.00000 0.04583 0.04539 1.94168 A16 1.91553 -0.00077 0.00000 -0.02128 -0.02124 1.89429 A17 1.91815 -0.00073 0.00000 -0.02387 -0.02403 1.89411 A18 1.90515 -0.00179 0.00000 -0.02077 -0.02147 1.88369 A19 1.86521 0.00190 0.00000 -0.00041 -0.00108 1.86413 A20 1.90586 0.00288 0.00000 0.07713 0.07682 1.98268 A21 1.91589 -0.00080 0.00000 -0.03001 -0.03013 1.88577 A22 1.91562 -0.00201 0.00000 -0.01603 -0.01685 1.89877 A23 1.93123 -0.00102 0.00000 -0.02276 -0.02325 1.90797 A24 1.92884 -0.00081 0.00000 -0.00628 -0.00610 1.92274 A25 1.91833 0.00139 0.00000 0.03008 0.02979 1.94812 A26 1.92173 0.00044 0.00000 0.00844 0.00833 1.93006 A27 1.91814 0.00115 0.00000 0.01927 0.01908 1.93721 A28 1.90377 -0.00088 0.00000 -0.01427 -0.01448 1.88929 A29 1.90071 -0.00121 0.00000 -0.02152 -0.02186 1.87884 A30 1.90089 -0.00095 0.00000 -0.02307 -0.02308 1.87781 D1 -1.54722 0.00035 0.00000 0.02651 0.02775 -1.51947 D2 0.57578 0.00056 0.00000 0.05510 0.05587 0.63166 D3 2.64317 0.00094 0.00000 0.08152 0.08227 2.72544 D4 1.54586 -0.00010 0.00000 0.03624 0.03788 1.58373 D5 -2.61432 0.00011 0.00000 0.06483 0.06600 -2.54832 D6 -0.54693 0.00049 0.00000 0.09125 0.09239 -0.45454 D7 3.11656 -0.00035 0.00000 -0.01260 -0.01452 3.10204 D8 -1.04362 -0.00014 0.00000 0.01599 0.01361 -1.03001 D9 1.02377 0.00024 0.00000 0.04241 0.04000 1.06377 D10 1.54331 0.00011 0.00000 0.00996 0.00978 1.55309 D11 -2.63560 0.00007 0.00000 -0.00294 -0.00336 -2.63896 D12 -0.56879 0.00017 0.00000 0.00854 0.00845 -0.56034 D13 -1.55546 0.00032 0.00000 -0.00862 -0.00757 -1.56303 D14 0.54882 0.00029 0.00000 -0.02152 -0.02071 0.52811 D15 2.61562 0.00038 0.00000 -0.01004 -0.00890 2.60673 D16 -3.13533 -0.00064 0.00000 -0.01167 -0.01239 3.13546 D17 -1.03106 -0.00067 0.00000 -0.02456 -0.02553 -1.05659 D18 1.03575 -0.00058 0.00000 -0.01309 -0.01372 1.02203 D19 0.55297 -0.00060 0.00000 -0.07660 -0.07742 0.47554 D20 2.62397 -0.00037 0.00000 -0.05452 -0.05500 2.56898 D21 -1.54215 -0.00005 0.00000 -0.03228 -0.03321 -1.57537 D22 -2.63819 -0.00106 0.00000 -0.06844 -0.06802 -2.70620 D23 -0.56718 -0.00084 0.00000 -0.04636 -0.04559 -0.61277 D24 1.54988 -0.00052 0.00000 -0.02412 -0.02381 1.52607 D25 -1.02942 0.00041 0.00000 -0.01679 -0.01663 -1.04605 D26 1.04159 0.00064 0.00000 0.00529 0.00580 1.04738 D27 -3.12454 0.00096 0.00000 0.02753 0.02758 -3.09696 D28 0.96589 -0.00212 0.00000 -0.13864 -0.13889 0.82700 D29 3.06353 -0.00205 0.00000 -0.13189 -0.13213 2.93140 D30 -1.12570 -0.00221 0.00000 -0.14294 -0.14332 -1.26902 D31 -1.03533 0.00011 0.00000 0.02754 0.02771 -1.00762 D32 1.06231 0.00018 0.00000 0.03428 0.03446 1.09678 D33 -3.12692 0.00001 0.00000 0.02323 0.02328 -3.10364 D34 -3.07955 0.00200 0.00000 0.10633 0.10652 -2.97302 D35 -0.98191 0.00207 0.00000 0.11307 0.11328 -0.86862 D36 1.11205 0.00191 0.00000 0.10203 0.10210 1.21414 Item Value Threshold Converged? Maximum Force 0.008025 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.517291 0.001800 NO RMS Displacement 0.160976 0.001200 NO Predicted change in Energy=-1.554625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.866061 1.089758 0.123494 2 6 0 -2.723289 0.420608 -0.309478 3 1 0 -3.400213 1.284818 -0.360744 4 1 0 -2.797589 -0.156897 -1.218163 5 1 0 -3.012863 -0.200147 0.516894 6 6 0 -0.101571 1.506739 -1.527624 7 1 0 -0.316061 2.547808 -1.813919 8 1 0 0.963199 1.381659 -1.467764 9 1 0 -0.467690 0.857807 -2.301089 10 6 0 0.397936 1.497212 1.712512 11 1 0 0.099273 0.855685 2.518866 12 1 0 1.438246 1.318226 1.493379 13 1 0 0.247539 2.546301 2.007265 14 6 0 -0.269905 -0.651273 0.148937 15 1 0 -0.618865 -1.208307 -0.721539 16 1 0 0.817595 -0.683102 0.160268 17 1 0 -0.624096 -1.172487 1.038705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.021020 0.000000 3 H 2.587366 1.098960 0.000000 4 H 2.661765 1.079232 1.782376 0.000000 5 H 2.535228 1.073351 1.767882 1.748896 0.000000 6 C 1.866683 3.088197 3.505980 3.183075 3.945775 7 H 2.486358 3.547262 3.635774 3.718647 4.500743 8 H 2.442028 3.981889 4.502692 4.070993 4.716997 9 H 2.468015 3.040622 3.542169 2.762387 3.941853 10 C 2.070914 3.871636 4.332370 4.640723 3.993004 11 H 2.593158 4.019413 4.552220 4.835548 3.848125 12 H 2.690467 4.623244 5.181657 5.241254 4.803265 13 H 2.628730 4.325701 4.528234 5.194562 4.516017 14 C 1.840445 2.716278 3.715784 2.915915 2.804056 15 H 2.460953 2.692909 3.752564 2.469603 2.877731 16 H 2.445216 3.738541 4.683381 3.904679 3.877220 17 H 2.452328 2.960094 3.962780 3.293775 2.631338 6 7 8 9 10 6 C 0.000000 7 H 1.100816 0.000000 8 H 1.073762 1.765285 0.000000 9 H 1.073966 1.765341 1.736749 0.000000 10 C 3.278426 3.748233 3.232187 4.155374 0.000000 11 H 4.103449 4.669990 4.112936 4.853186 1.072830 12 H 3.396032 3.940518 2.999677 4.271131 1.078100 13 H 3.701082 3.862524 3.734219 4.682358 1.100039 14 C 2.737921 3.753539 2.875254 2.884280 2.739848 15 H 2.879034 3.923440 3.125333 2.605121 3.778667 16 H 2.913631 3.952388 2.633425 3.175631 2.709123 17 H 3.746643 4.698185 3.914788 3.911622 2.936982 11 12 13 14 15 11 H 0.000000 12 H 1.748833 0.000000 13 H 1.772541 1.786066 0.000000 14 C 2.832627 2.933296 3.734383 0.000000 15 H 3.908454 3.939662 4.721664 1.090775 0.000000 16 H 2.906344 2.483487 3.763696 1.088024 1.765457 17 H 2.612972 3.265522 3.940463 1.090322 1.760617 16 17 16 H 0.000000 17 H 1.757732 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9891857 2.8809951 2.5027303 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.1780352689 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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 and R2 ints in memory in canonical form, NReq=96273474. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.938113196 A.U. after 15 cycles Convg = 0.3256D-08 -V/T = 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7564, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.012122029 -0.011393082 0.006088504 2 6 0.000939014 0.025449068 -0.004433056 3 1 0.001784566 -0.003703758 -0.000214105 4 1 0.002156383 -0.005532849 -0.010765511 5 1 -0.003078433 -0.006820840 0.011975755 6 6 -0.006689037 0.022378156 0.007873040 7 1 0.001130770 -0.004491162 0.001211935 8 1 0.013934831 -0.000408025 0.001605062 9 1 -0.006938680 -0.009114909 -0.007166737 10 6 -0.002809246 0.024328974 -0.010843580 11 1 -0.007502754 -0.009227648 0.008658422 12 1 0.011742475 -0.001879798 -0.004681529 13 1 0.001191079 -0.004936398 -0.001479963 14 6 0.004340521 -0.012365403 0.000950873 15 1 -0.001182938 -0.000642266 -0.001821253 16 1 0.004311276 -0.000719091 0.000345226 17 1 -0.001207797 -0.000920969 0.002696918 ------------------------------------------------------------------- Cartesian Forces: Max 0.025449068 RMS 0.008507374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015913172 RMS 0.004888848 Search for a local minimum. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00666 0.00894 0.00900 0.00900 Eigenvalues --- 0.02519 0.05400 0.05713 0.05816 0.05820 Eigenvalues --- 0.05916 0.05977 0.06335 0.06489 0.07224 Eigenvalues --- 0.09378 0.11083 0.12265 0.13914 0.14738 Eigenvalues --- 0.15634 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16093 0.16462 0.16997 Eigenvalues --- 0.19294 0.23279 0.24664 0.37059 0.37163 Eigenvalues --- 0.37222 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37462 0.41400 0.47857 RFO step: Lambda=-1.16328164D-02 EMin= 3.09442363D-05 Quartic linear search produced a step of -0.10829. Iteration 1 RMS(Cart)= 0.20263139 RMS(Int)= 0.01737360 Iteration 2 RMS(Cart)= 0.04339334 RMS(Int)= 0.00396984 Iteration 3 RMS(Cart)= 0.00124765 RMS(Int)= 0.00391228 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00391228 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00391228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81917 -0.00403 -0.01464 0.07214 0.05750 3.87667 R2 3.52752 -0.00065 0.00638 -0.17845 -0.17207 3.35545 R3 3.91346 -0.00318 -0.01915 0.18347 0.16432 4.07778 R4 3.47794 0.01591 0.02002 -0.04020 -0.02018 3.45776 R5 2.07673 -0.00400 -0.00185 0.00008 -0.00177 2.07497 R6 2.03945 0.01188 0.00341 0.00765 0.01106 2.05051 R7 2.02834 0.01400 0.00416 -0.00120 0.00296 2.03130 R8 2.08024 -0.00479 -0.00209 0.00178 -0.00031 2.07993 R9 2.02912 0.01396 0.00409 -0.00083 0.00326 2.03238 R10 2.02950 0.01304 0.00411 -0.00121 0.00289 2.03239 R11 2.02735 0.01411 0.00421 -0.00190 0.00231 2.02967 R12 2.03731 0.01259 0.00350 0.00639 0.00989 2.04721 R13 2.07877 -0.00526 -0.00208 -0.00111 -0.00319 2.07558 R14 2.06127 0.00216 0.00064 -0.00103 -0.00039 2.06088 R15 2.05607 0.00433 0.00105 -0.00163 -0.00058 2.05549 R16 2.06041 0.00304 0.00070 -0.00055 0.00015 2.06056 A1 1.83467 -0.00136 0.01793 -0.24390 -0.22539 1.60927 A2 2.48229 0.00924 -0.02647 0.40716 0.37923 2.86152 A3 1.55821 0.00174 0.00297 0.01148 0.01991 1.57812 A4 1.96576 -0.00798 0.00850 -0.16481 -0.15529 1.81047 A5 1.66181 0.00294 -0.00574 0.10117 0.09935 1.76115 A6 1.54860 -0.00031 0.00140 -0.00863 -0.00544 1.54317 A7 1.89196 0.00242 0.00348 -0.01788 -0.01487 1.87710 A8 2.00514 -0.00459 -0.00994 0.06316 0.05337 2.05851 A9 1.84883 -0.00129 0.00182 -0.04555 -0.04361 1.80522 A10 1.91678 0.00087 0.00095 0.00247 0.00310 1.91987 A11 1.90131 -0.00014 0.00260 0.00000 0.00190 1.90321 A12 1.89673 0.00280 0.00133 -0.00582 -0.00379 1.89294 A13 1.94067 0.00099 -0.00019 0.02644 0.02616 1.96684 A14 1.90793 0.00023 -0.00203 0.00540 0.00336 1.91130 A15 1.94168 -0.00494 -0.00492 0.00730 0.00237 1.94405 A16 1.89429 -0.00036 0.00230 -0.01610 -0.01389 1.88040 A17 1.89411 0.00166 0.00260 -0.01299 -0.01048 1.88363 A18 1.88369 0.00256 0.00232 -0.01185 -0.00945 1.87424 A19 1.86413 -0.00537 0.00012 -0.05833 -0.05829 1.80584 A20 1.98268 -0.00202 -0.00832 0.05170 0.04366 2.02634 A21 1.88577 0.00151 0.00326 -0.02320 -0.02045 1.86532 A22 1.89877 0.00374 0.00182 0.00652 0.00910 1.90787 A23 1.90797 0.00158 0.00252 0.01073 0.01201 1.91999 A24 1.92274 0.00050 0.00066 0.00998 0.01054 1.93328 A25 1.94812 -0.00090 -0.00323 0.00202 -0.00118 1.94694 A26 1.93006 0.00123 -0.00090 -0.00688 -0.00779 1.92227 A27 1.93721 -0.00097 -0.00207 -0.00386 -0.00593 1.93128 A28 1.88929 0.00013 0.00157 0.01029 0.01189 1.90118 A29 1.87884 0.00066 0.00237 -0.00249 -0.00010 1.87874 A30 1.87781 -0.00012 0.00250 0.00136 0.00383 1.88163 D1 -1.51947 0.00307 -0.00300 0.01016 0.00837 -1.51110 D2 0.63166 0.00286 -0.00605 0.04390 0.03921 0.67087 D3 2.72544 0.00273 -0.00891 0.04242 0.03422 2.75966 D4 1.58373 -0.00144 -0.00410 -0.06283 -0.06949 1.51424 D5 -2.54832 -0.00165 -0.00715 -0.02908 -0.03865 -2.58697 D6 -0.45454 -0.00179 -0.01000 -0.03056 -0.04364 -0.49818 D7 3.10204 -0.00043 0.00157 -0.09483 -0.09154 3.01050 D8 -1.03001 -0.00064 -0.00147 -0.06108 -0.06070 -1.09072 D9 1.06377 -0.00078 -0.00433 -0.06257 -0.06570 0.99807 D10 1.55309 -0.00213 -0.00106 -0.01673 -0.00343 1.54966 D11 -2.63896 -0.00181 0.00036 -0.01667 -0.00190 -2.64086 D12 -0.56034 -0.00154 -0.00092 -0.02338 -0.00998 -0.57032 D13 -1.56303 0.00048 0.00082 0.01655 0.00411 -1.55892 D14 0.52811 0.00080 0.00224 0.01661 0.00564 0.53374 D15 2.60673 0.00107 0.00096 0.00990 -0.00244 2.60428 D16 3.13546 0.00036 0.00134 -0.00037 -0.00012 3.13534 D17 -1.05659 0.00068 0.00276 -0.00031 0.00141 -1.05518 D18 1.02203 0.00095 0.00149 -0.00702 -0.00667 1.01536 D19 0.47554 0.00194 0.00838 0.03000 0.03979 0.51533 D20 2.56898 0.00174 0.00596 0.02959 0.03615 2.60513 D21 -1.57537 0.00214 0.00360 0.05990 0.06399 -1.51138 D22 -2.70620 -0.00267 0.00737 -0.04623 -0.03966 -2.74586 D23 -0.61277 -0.00286 0.00494 -0.04664 -0.04329 -0.65606 D24 1.52607 -0.00247 0.00258 -0.01633 -0.01546 1.51062 D25 -1.04605 0.00028 0.00180 0.05732 0.06021 -0.98584 D26 1.04738 0.00008 -0.00063 0.05690 0.05658 1.10396 D27 -3.09696 0.00048 -0.00299 0.08721 0.08441 -3.01255 D28 0.82700 -0.00373 0.01504 -0.22192 -0.20575 0.62125 D29 2.93140 -0.00333 0.01431 -0.21222 -0.19679 2.73461 D30 -1.26902 -0.00330 0.01552 -0.21749 -0.20082 -1.46984 D31 -1.00762 -0.00256 -0.00300 0.02079 0.01748 -0.99014 D32 1.09678 -0.00215 -0.00373 0.03049 0.02643 1.12321 D33 -3.10364 -0.00213 -0.00252 0.02522 0.02240 -3.08124 D34 -2.97302 0.00544 -0.01154 0.18565 0.17330 -2.79972 D35 -0.86862 0.00585 -0.01227 0.19536 0.18225 -0.68637 D36 1.21414 0.00588 -0.01106 0.19009 0.17822 1.39236 Item Value Threshold Converged? Maximum Force 0.015913 0.000450 NO RMS Force 0.004889 0.000300 NO Maximum Displacement 0.722415 0.001800 NO RMS Displacement 0.237606 0.001200 NO Predicted change in Energy=-8.578465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.931269 1.017744 0.253105 2 6 0 -2.699760 0.400753 -0.583669 3 1 0 -3.366951 1.271726 -0.627495 4 1 0 -2.661235 -0.086369 -1.552502 5 1 0 -3.084702 -0.300203 0.134609 6 6 0 -0.287656 1.532910 -1.319542 7 1 0 -0.542836 2.575818 -1.561739 8 1 0 0.784686 1.450979 -1.313045 9 1 0 -0.652791 0.909269 -2.116060 10 6 0 0.634594 1.539392 1.643194 11 1 0 0.451783 0.891882 2.480394 12 1 0 1.649783 1.395117 1.293639 13 1 0 0.467647 2.585404 1.933647 14 6 0 -0.342391 -0.713462 0.317891 15 1 0 -0.688433 -1.286789 -0.542860 16 1 0 0.744712 -0.738481 0.344589 17 1 0 -0.709596 -1.211277 1.215843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.051445 0.000000 3 H 2.602405 1.098025 0.000000 4 H 2.733508 1.085085 1.788322 0.000000 5 H 2.527509 1.074915 1.769583 1.752539 0.000000 6 C 1.775627 2.764332 3.166892 2.882744 3.646686 7 H 2.423249 3.215564 3.247937 3.402196 4.196448 8 H 2.363264 3.711647 4.211674 3.780892 4.487148 9 H 2.387941 2.607086 3.116708 2.311437 3.527397 10 C 2.157867 4.168133 4.608691 4.870119 4.415099 11 H 2.624784 4.422885 4.938217 5.187688 4.408005 12 H 2.808372 4.840617 5.373417 5.374030 5.160699 13 H 2.690492 4.598048 4.794720 5.392727 4.917566 14 C 1.829767 2.758890 3.739343 3.044446 2.779325 15 H 2.450184 2.625814 3.705080 2.520384 2.678511 16 H 2.429323 3.744850 4.678852 3.952807 3.860129 17 H 2.438142 3.130118 4.077344 3.569041 2.764101 6 7 8 9 10 6 C 0.000000 7 H 1.100652 0.000000 8 H 1.075487 1.757677 0.000000 9 H 1.075496 1.759758 1.733384 0.000000 10 C 3.102965 3.568210 2.961367 4.023234 0.000000 11 H 3.923927 4.490407 3.848843 4.727344 1.074054 12 H 3.255975 3.788776 2.747055 4.142939 1.083335 13 H 3.501637 3.638529 3.453757 4.523819 1.098351 14 C 2.780354 3.793752 2.935141 2.941721 2.790390 15 H 2.952043 3.997381 3.202911 2.701648 3.810057 16 H 2.999055 4.034408 2.746467 3.274583 2.624349 17 H 3.759890 4.699454 3.964311 3.949877 3.091222 11 12 13 14 15 11 H 0.000000 12 H 1.759784 0.000000 13 H 1.779664 1.795505 0.000000 14 C 2.807893 3.060547 3.761562 0.000000 15 H 3.897020 4.004074 4.739566 1.090569 0.000000 16 H 2.702879 2.504414 3.694602 1.087719 1.772601 17 H 2.714990 3.516534 4.039299 1.090403 1.760451 16 17 16 H 0.000000 17 H 1.760009 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6582280 2.7384040 2.3772757 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.1166709168 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7569 S= 0.5034 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 and R2 ints in memory in canonical form, NReq=96273780. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.937969037 A.U. after 15 cycles Convg = 0.5000D-08 -V/T = 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.018822282 -0.018642013 0.017974385 2 6 -0.003425178 0.021302147 0.016204528 3 1 0.000383625 -0.003648580 -0.000987263 4 1 0.008436279 -0.000726914 -0.006689469 5 1 -0.008617219 -0.007130938 0.008326118 6 6 0.017363394 0.024628104 -0.019752619 7 1 0.000202963 -0.003474040 0.001954385 8 1 0.014463230 0.002633526 -0.001612050 9 1 -0.004950885 -0.006273023 -0.007381638 10 6 -0.014713139 0.020124595 -0.008061881 11 1 -0.004529540 -0.006951982 0.009616850 12 1 0.004901168 -0.001594409 -0.008890571 13 1 0.001862477 -0.004328816 -0.000619654 14 6 0.005205981 -0.012329267 -0.001405830 15 1 -0.000361378 -0.001148827 -0.001611254 16 1 0.003797168 -0.002020715 0.000118697 17 1 -0.001196662 -0.000418849 0.002817266 ------------------------------------------------------------------- Cartesian Forces: Max 0.024628104 RMS 0.009820632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038632106 RMS 0.007001758 Search for a local minimum. Step number 19 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 17 19 18 DE= 1.44D-04 DEPred=-8.58D-03 R=-1.68D-02 Trust test=-1.68D-02 RLast= 7.56D-01 DXMaxT set to 3.62D-01 ITU= -1 0 0 0 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.45672. Iteration 1 RMS(Cart)= 0.10823060 RMS(Int)= 0.00282606 Iteration 2 RMS(Cart)= 0.00511366 RMS(Int)= 0.00098660 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00098660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87667 -0.00704 -0.02626 0.00000 -0.02626 3.85041 R2 3.35545 0.03863 0.07859 0.00000 0.07859 3.43404 R3 4.07778 -0.01243 -0.07505 0.00000 -0.07505 4.00273 R4 3.45776 0.01745 0.00922 0.00000 0.00922 3.46697 R5 2.07497 -0.00309 0.00081 0.00000 0.00081 2.07577 R6 2.05051 0.00660 -0.00505 0.00000 -0.00505 2.04546 R7 2.03130 0.01330 -0.00135 0.00000 -0.00135 2.02994 R8 2.07993 -0.00377 0.00014 0.00000 0.00014 2.08007 R9 2.03238 0.01421 -0.00149 0.00000 -0.00149 2.03089 R10 2.03239 0.01079 -0.00132 0.00000 -0.00132 2.03107 R11 2.02967 0.01246 -0.00106 0.00000 -0.00106 2.02861 R12 2.04721 0.00767 -0.00452 0.00000 -0.00452 2.04269 R13 2.07558 -0.00457 0.00146 0.00000 0.00146 2.07704 R14 2.06088 0.00199 0.00018 0.00000 0.00018 2.06105 R15 2.05549 0.00384 0.00026 0.00000 0.00026 2.05575 R16 2.06056 0.00292 -0.00007 0.00000 -0.00007 2.06049 A1 1.60927 0.01399 0.10294 0.00000 0.10281 1.71209 A2 2.86152 -0.00422 -0.17320 0.00000 -0.17299 2.68853 A3 1.57812 -0.00135 -0.00909 0.00000 -0.01070 1.56742 A4 1.81047 -0.00990 0.07092 0.00000 0.07067 1.88115 A5 1.76115 0.00114 -0.04537 0.00000 -0.04643 1.71472 A6 1.54317 0.00157 0.00248 0.00000 0.00191 1.54507 A7 1.87710 0.00516 0.00679 0.00000 0.00692 1.88401 A8 2.05851 -0.01429 -0.02437 0.00000 -0.02440 2.03410 A9 1.80522 0.00694 0.01992 0.00000 0.01991 1.82513 A10 1.91987 0.00276 -0.00142 0.00000 -0.00133 1.91854 A11 1.90321 -0.00321 -0.00087 0.00000 -0.00067 1.90255 A12 1.89294 0.00308 0.00173 0.00000 0.00157 1.89451 A13 1.96684 -0.00292 -0.01195 0.00000 -0.01192 1.95491 A14 1.91130 0.00491 -0.00154 0.00000 -0.00153 1.90977 A15 1.94405 -0.00150 -0.00108 0.00000 -0.00107 1.94298 A16 1.88040 -0.00168 0.00634 0.00000 0.00636 1.88676 A17 1.88363 0.00119 0.00479 0.00000 0.00481 1.88845 A18 1.87424 0.00006 0.00431 0.00000 0.00431 1.87855 A19 1.80584 -0.00077 0.02662 0.00000 0.02666 1.83251 A20 2.02634 -0.01012 -0.01994 0.00000 -0.02001 2.00633 A21 1.86532 0.00391 0.00934 0.00000 0.00948 1.87479 A22 1.90787 0.00500 -0.00415 0.00000 -0.00432 1.90354 A23 1.91999 -0.00023 -0.00549 0.00000 -0.00517 1.91482 A24 1.93328 0.00219 -0.00481 0.00000 -0.00479 1.92848 A25 1.94694 0.00008 0.00054 0.00000 0.00054 1.94748 A26 1.92227 0.00301 0.00356 0.00000 0.00356 1.92583 A27 1.93128 -0.00198 0.00271 0.00000 0.00272 1.93400 A28 1.90118 -0.00125 -0.00543 0.00000 -0.00543 1.89575 A29 1.87874 0.00063 0.00005 0.00000 0.00005 1.87879 A30 1.88163 -0.00057 -0.00175 0.00000 -0.00174 1.87990 D1 -1.51110 0.00332 -0.00382 0.00000 -0.00446 -1.51556 D2 0.67087 0.00074 -0.01791 0.00000 -0.01857 0.65230 D3 2.75966 0.00159 -0.01563 0.00000 -0.01612 2.74354 D4 1.51424 -0.00002 0.03174 0.00000 0.03264 1.54688 D5 -2.58697 -0.00259 0.01765 0.00000 0.01853 -2.56845 D6 -0.49818 -0.00175 0.01993 0.00000 0.02097 -0.47721 D7 3.01050 0.00202 0.04181 0.00000 0.04143 3.05193 D8 -1.09072 -0.00056 0.02772 0.00000 0.02732 -1.06340 D9 0.99807 0.00029 0.03000 0.00000 0.02976 1.02784 D10 1.54966 -0.00167 0.00157 0.00000 -0.00196 1.54770 D11 -2.64086 -0.00232 0.00087 0.00000 -0.00267 -2.64352 D12 -0.57032 -0.00004 0.00456 0.00000 0.00104 -0.56928 D13 -1.55892 -0.00033 -0.00188 0.00000 0.00138 -1.55754 D14 0.53374 -0.00098 -0.00257 0.00000 0.00068 0.53442 D15 2.60428 0.00131 0.00112 0.00000 0.00438 2.60867 D16 3.13534 -0.00030 0.00005 0.00000 0.00032 3.13566 D17 -1.05518 -0.00095 -0.00064 0.00000 -0.00038 -1.05556 D18 1.01536 0.00133 0.00305 0.00000 0.00332 1.01868 D19 0.51533 0.00182 -0.01817 0.00000 -0.01875 0.49658 D20 2.60513 0.00188 -0.01651 0.00000 -0.01690 2.58823 D21 -1.51138 0.00081 -0.02923 0.00000 -0.02957 -1.54095 D22 -2.74586 -0.00125 0.01811 0.00000 0.01854 -2.72731 D23 -0.65606 -0.00119 0.01977 0.00000 0.02039 -0.63567 D24 1.51062 -0.00226 0.00706 0.00000 0.00772 1.51833 D25 -0.98584 0.00012 -0.02750 0.00000 -0.02777 -1.01361 D26 1.10396 0.00018 -0.02584 0.00000 -0.02592 1.07804 D27 -3.01255 -0.00089 -0.03855 0.00000 -0.03860 -3.05114 D28 0.62125 0.00572 0.09397 0.00000 0.09377 0.71502 D29 2.73461 0.00624 0.08988 0.00000 0.08968 2.82429 D30 -1.46984 0.00620 0.09172 0.00000 0.09152 -1.37832 D31 -0.99014 -0.00828 -0.00798 0.00000 -0.00792 -0.99806 D32 1.12321 -0.00776 -0.01207 0.00000 -0.01200 1.11121 D33 -3.08124 -0.00780 -0.01023 0.00000 -0.01016 -3.09140 D34 -2.79972 0.00148 -0.07915 0.00000 -0.07902 -2.87875 D35 -0.68637 0.00200 -0.08324 0.00000 -0.08311 -0.76948 D36 1.39236 0.00197 -0.08140 0.00000 -0.08127 1.31109 Item Value Threshold Converged? Maximum Force 0.038632 0.000450 NO RMS Force 0.007002 0.000300 NO Maximum Displacement 0.330383 0.001800 NO RMS Displacement 0.108562 0.001200 NO Predicted change in Energy=-4.602748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.899800 1.051566 0.192897 2 6 0 -2.718775 0.406956 -0.460876 3 1 0 -3.388760 1.276116 -0.508600 4 1 0 -2.733726 -0.122568 -1.404801 5 1 0 -3.062725 -0.258040 0.309440 6 6 0 -0.200964 1.521615 -1.417367 7 1 0 -0.436719 2.564002 -1.680899 8 1 0 0.868344 1.418586 -1.386659 9 1 0 -0.566893 0.885783 -2.202862 10 6 0 0.531794 1.521896 1.681488 11 1 0 0.296340 0.877134 2.506858 12 1 0 1.560756 1.362435 1.391229 13 1 0 0.371960 2.569732 1.972287 14 6 0 -0.308361 -0.684498 0.239770 15 1 0 -0.656249 -1.250337 -0.625301 16 1 0 0.778946 -0.713190 0.259160 17 1 0 -0.669583 -1.192776 1.134236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.037550 0.000000 3 H 2.595658 1.098452 0.000000 4 H 2.700836 1.082412 1.785655 0.000000 5 H 2.531184 1.074201 1.768932 1.750776 0.000000 6 C 1.817214 2.914912 3.323879 3.019665 3.786649 7 H 2.452145 3.368840 3.427460 3.545438 4.338349 8 H 2.399173 3.840298 4.349048 3.917957 4.597948 9 H 2.424453 2.809695 3.314486 2.519690 3.721447 10 C 2.118154 4.049569 4.497515 4.784670 4.239251 11 H 2.610669 4.256692 4.778299 5.047948 4.171400 12 H 2.754446 4.760001 5.302311 5.335315 5.017248 13 H 2.662410 4.488933 4.687351 5.319632 4.749569 14 C 1.834644 2.737201 3.727321 2.983752 2.788053 15 H 2.455102 2.650975 3.723332 2.489055 2.765776 16 H 2.436584 3.742623 4.681513 3.931471 3.868866 17 H 2.444625 3.050034 4.023464 3.442781 2.698360 6 7 8 9 10 6 C 0.000000 7 H 1.100727 0.000000 8 H 1.074699 1.761177 0.000000 9 H 1.074797 1.762331 1.734927 0.000000 10 C 3.184311 3.650979 3.088279 4.086555 0.000000 11 H 4.007768 4.573861 3.972383 4.788184 1.073495 12 H 3.319218 3.856376 2.863433 4.203757 1.080944 13 H 3.593959 3.741625 3.585254 4.598804 1.099122 14 C 2.761263 3.776003 2.907382 2.915317 2.766331 15 H 2.918625 3.963794 3.166575 2.657008 3.797104 16 H 2.960628 3.997706 2.694658 3.229481 2.660772 17 H 3.754757 4.700276 3.941997 3.932833 3.018648 11 12 13 14 15 11 H 0.000000 12 H 1.754677 0.000000 13 H 1.776618 1.791208 0.000000 14 C 2.818519 3.001565 3.748928 0.000000 15 H 3.904353 3.975938 4.732610 1.090663 0.000000 16 H 2.795385 2.490185 3.725320 1.087858 1.769345 17 H 2.664887 3.401406 3.992944 1.090366 1.760529 16 17 16 H 0.000000 17 H 1.758976 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3520572 2.7700574 2.4442502 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.5452197179 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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 and R2 ints in memory in canonical form, NReq=96273773. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.941622439 A.U. after 14 cycles Convg = 0.3452D-08 -V/T = 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.015648357 -0.017014158 0.012560863 2 6 0.000854269 0.024553679 0.005112428 3 1 0.000839412 -0.003725993 -0.000584937 4 1 0.005424307 -0.002851523 -0.009148857 5 1 -0.005805055 -0.006875607 0.010260740 6 6 0.004364316 0.022978237 -0.003831117 7 1 0.000731078 -0.003869157 0.001383552 8 1 0.014036980 0.001133088 0.000010338 9 1 -0.006337610 -0.007888661 -0.007099890 10 6 -0.008865954 0.022581134 -0.011294207 11 1 -0.006138494 -0.008028449 0.009060270 12 1 0.008347714 -0.001489295 -0.006902280 13 1 0.001600008 -0.004587575 -0.000850905 14 6 0.004600143 -0.012056856 0.000009884 15 1 -0.000824726 -0.000788223 -0.001700139 16 1 0.004017019 -0.001412888 0.000253617 17 1 -0.001195048 -0.000657752 0.002760640 ------------------------------------------------------------------- Cartesian Forces: Max 0.024553679 RMS 0.008651373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016573340 RMS 0.005169723 Search for a local minimum. Step number 20 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 19 18 20 ITU= 0 -1 0 0 0 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00886 0.00899 0.00900 0.01361 Eigenvalues --- 0.02513 0.03257 0.05454 0.05658 0.05755 Eigenvalues --- 0.05836 0.05960 0.06067 0.06551 0.06642 Eigenvalues --- 0.06719 0.10961 0.11615 0.13362 0.14642 Eigenvalues --- 0.15741 0.15856 0.15989 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16093 0.16745 0.17015 Eigenvalues --- 0.18250 0.22808 0.25062 0.28607 0.37140 Eigenvalues --- 0.37220 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37321 0.37501 0.42631 RFO step: Lambda=-3.06821230D-02 EMin= 1.32524713D-03 Quartic linear search produced a step of -0.00952. Maximum step size ( 0.362) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07509855 RMS(Int)= 0.00249510 Iteration 2 RMS(Cart)= 0.00247464 RMS(Int)= 0.00059658 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00059656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85041 -0.00650 -0.00030 -0.11722 -0.11752 3.73290 R2 3.43404 0.01657 0.00089 -0.03004 -0.02915 3.40489 R3 4.00273 -0.00855 -0.00085 -0.10181 -0.10266 3.90008 R4 3.46697 0.01627 0.00010 0.19591 0.19601 3.66299 R5 2.07577 -0.00343 0.00001 -0.03160 -0.03159 2.04418 R6 2.04546 0.00930 -0.00006 0.07456 0.07451 2.11997 R7 2.02994 0.01347 -0.00002 0.08431 0.08429 2.11424 R8 2.08007 -0.00416 0.00000 -0.03569 -0.03569 2.04438 R9 2.03089 0.01386 -0.00002 0.08443 0.08441 2.11530 R10 2.03107 0.01202 -0.00001 0.08058 0.08057 2.11164 R11 2.02861 0.01313 -0.00001 0.08519 0.08518 2.11379 R12 2.04269 0.01002 -0.00005 0.07783 0.07778 2.12047 R13 2.07704 -0.00483 0.00002 -0.03867 -0.03865 2.03839 R14 2.06105 0.00202 0.00000 0.00848 0.00848 2.06954 R15 2.05575 0.00405 0.00000 0.02000 0.02000 2.07576 R16 2.06049 0.00297 0.00000 0.01259 0.01259 2.07309 A1 1.71209 0.00476 0.00117 0.03298 0.03347 1.74556 A2 2.68853 0.00429 -0.00196 0.04009 0.03724 2.72577 A3 1.56742 0.00064 -0.00009 0.02656 0.02443 1.59185 A4 1.88115 -0.00920 0.00081 -0.07617 -0.07528 1.80587 A5 1.71472 0.00257 -0.00050 0.03330 0.03280 1.74752 A6 1.54507 0.00051 0.00003 0.00155 0.00159 1.54667 A7 1.88401 0.00400 0.00008 0.02002 0.01983 1.90384 A8 2.03410 -0.00941 -0.00028 -0.06184 -0.06209 1.97202 A9 1.82513 0.00251 0.00023 0.02164 0.02168 1.84681 A10 1.91854 0.00166 -0.00002 0.00750 0.00741 1.92595 A11 1.90255 -0.00173 -0.00001 0.00790 0.00734 1.90988 A12 1.89451 0.00319 0.00002 0.00850 0.00865 1.90316 A13 1.95491 -0.00058 -0.00014 -0.00088 -0.00118 1.95373 A14 1.90977 0.00257 -0.00002 0.01826 0.01829 1.92806 A15 1.94298 -0.00391 -0.00001 -0.04325 -0.04331 1.89967 A16 1.88676 -0.00110 0.00007 0.00087 0.00088 1.88764 A17 1.88845 0.00153 0.00005 0.01532 0.01512 1.90356 A18 1.87855 0.00164 0.00005 0.01123 0.01147 1.89002 A19 1.83251 -0.00345 0.00030 -0.03217 -0.03221 1.80029 A20 2.00633 -0.00579 -0.00023 -0.03393 -0.03444 1.97189 A21 1.87479 0.00290 0.00010 0.01611 0.01634 1.89113 A22 1.90354 0.00452 -0.00005 0.02280 0.02194 1.92548 A23 1.91482 0.00061 -0.00007 0.01975 0.01986 1.93468 A24 1.92848 0.00115 -0.00005 0.00762 0.00767 1.93615 A25 1.94748 -0.00058 0.00001 -0.02216 -0.02232 1.92515 A26 1.92583 0.00223 0.00004 -0.00031 -0.00028 1.92555 A27 1.93400 -0.00148 0.00003 -0.02138 -0.02152 1.91247 A28 1.89575 -0.00051 -0.00006 0.01504 0.01498 1.91072 A29 1.87879 0.00070 0.00000 0.01638 0.01606 1.89484 A30 1.87990 -0.00038 -0.00002 0.01468 0.01466 1.89456 D1 -1.51556 0.00352 -0.00004 0.07997 0.08098 -1.43458 D2 0.65230 0.00216 -0.00020 0.06127 0.06203 0.71433 D3 2.74354 0.00249 -0.00017 0.05146 0.05200 2.79553 D4 1.54688 -0.00115 0.00035 -0.01072 -0.01112 1.53575 D5 -2.56845 -0.00251 0.00019 -0.02941 -0.03007 -2.59852 D6 -0.47721 -0.00218 0.00022 -0.03923 -0.04010 -0.51731 D7 3.05193 0.00074 0.00048 0.04196 0.04257 3.09450 D8 -1.06340 -0.00062 0.00032 0.02326 0.02362 -1.03977 D9 1.02784 -0.00029 0.00034 0.01344 0.01359 1.04143 D10 1.54770 -0.00180 0.00005 -0.03671 -0.03536 1.51234 D11 -2.64352 -0.00183 0.00004 -0.02397 -0.02261 -2.66613 D12 -0.56928 -0.00058 0.00009 -0.02508 -0.02387 -0.59315 D13 -1.55754 -0.00008 -0.00005 0.00099 -0.00087 -1.55841 D14 0.53442 -0.00012 -0.00006 0.01373 0.01188 0.54630 D15 2.60867 0.00114 -0.00002 0.01262 0.01062 2.61929 D16 3.13566 -0.00007 0.00000 0.00009 0.00075 3.13641 D17 -1.05556 -0.00010 -0.00001 0.01283 0.01350 -1.04206 D18 1.01868 0.00115 0.00003 0.01171 0.01224 1.03092 D19 0.49658 0.00218 -0.00020 0.04177 0.04117 0.53776 D20 2.58823 0.00208 -0.00018 0.02841 0.02836 2.61659 D21 -1.54095 0.00184 -0.00033 0.02744 0.02701 -1.51394 D22 -2.72731 -0.00237 0.00020 -0.05013 -0.04996 -2.77727 D23 -0.63567 -0.00248 0.00022 -0.06350 -0.06277 -0.69844 D24 1.51833 -0.00272 0.00007 -0.06447 -0.06412 1.45422 D25 -1.01361 0.00031 -0.00031 -0.01620 -0.01691 -1.03052 D26 1.07804 0.00020 -0.00029 -0.02956 -0.02972 1.04832 D27 -3.05114 -0.00004 -0.00044 -0.03053 -0.03107 -3.08222 D28 0.71502 -0.00010 0.00107 -0.00448 -0.00322 0.71181 D29 2.82429 0.00038 0.00102 -0.00045 0.00067 2.82496 D30 -1.37832 0.00040 0.00104 0.00400 0.00506 -1.37326 D31 -0.99806 -0.00505 -0.00009 -0.04226 -0.04236 -1.04041 D32 1.11121 -0.00457 -0.00014 -0.03823 -0.03846 1.07275 D33 -3.09140 -0.00455 -0.00012 -0.03378 -0.03408 -3.12548 D34 -2.87875 0.00413 -0.00090 0.03386 0.03303 -2.84571 D35 -0.76948 0.00461 -0.00094 0.03788 0.03693 -0.73255 D36 1.31109 0.00462 -0.00092 0.04234 0.04131 1.35241 Item Value Threshold Converged? Maximum Force 0.016573 0.000450 NO RMS Force 0.005170 0.000300 NO Maximum Displacement 0.269125 0.001800 NO RMS Displacement 0.076061 0.001200 NO Predicted change in Energy=-1.450526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.935775 1.046495 0.198048 2 6 0 -2.704580 0.444323 -0.442871 3 1 0 -3.356156 1.302249 -0.540658 4 1 0 -2.651278 -0.117573 -1.412382 5 1 0 -3.101523 -0.235785 0.351871 6 6 0 -0.204262 1.582570 -1.358857 7 1 0 -0.455413 2.608864 -1.591292 8 1 0 0.911075 1.497307 -1.317205 9 1 0 -0.576156 0.921028 -2.179046 10 6 0 0.494038 1.548679 1.599063 11 1 0 0.241087 0.891016 2.467793 12 1 0 1.540688 1.346273 1.248814 13 1 0 0.367797 2.588810 1.855417 14 6 0 -0.292548 -0.780794 0.265473 15 1 0 -0.645188 -1.340243 -0.607466 16 1 0 0.805427 -0.798051 0.292454 17 1 0 -0.671646 -1.270758 1.170844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.975363 0.000000 3 H 2.543490 1.081735 0.000000 4 H 2.625165 1.121839 1.809047 0.000000 5 H 2.521580 1.118805 1.796384 1.824633 0.000000 6 C 1.801788 2.895898 3.268404 2.980140 3.824542 7 H 2.423527 3.326088 3.350430 3.505323 4.343939 8 H 2.431065 3.866031 4.341697 3.912448 4.678714 9 H 2.407415 2.787784 3.249315 2.443889 3.757823 10 C 2.063831 3.952247 4.411704 4.662426 4.203315 11 H 2.561429 4.165147 4.707446 4.943560 4.113374 12 H 2.706814 4.658069 5.213754 5.176619 4.985733 13 H 2.612453 4.395504 4.611317 5.207479 4.719658 14 C 1.938369 2.796527 3.791387 2.969624 2.862663 15 H 2.535707 2.729993 3.786367 2.483387 2.858974 16 H 2.538316 3.795306 4.735411 3.913864 3.947649 17 H 2.527005 3.111012 4.093433 3.452801 2.765174 6 7 8 9 10 6 C 0.000000 7 H 1.081842 0.000000 8 H 1.119366 1.782686 0.000000 9 H 1.117432 1.791320 1.812932 0.000000 10 C 3.039418 3.493396 2.946384 3.976603 0.000000 11 H 3.914056 4.462318 3.891360 4.718252 1.118569 12 H 3.146528 3.693881 2.646446 4.051184 1.122104 13 H 3.416333 3.543710 3.398832 4.466480 1.078669 14 C 2.869100 3.868318 3.023793 2.992040 2.797075 15 H 3.049892 4.074233 3.313212 2.754628 3.809524 16 H 3.068169 4.092101 2.805501 3.312449 2.703948 17 H 3.841785 4.767349 4.044450 4.004348 3.080814 11 12 13 14 15 11 H 0.000000 12 H 1.839056 0.000000 13 H 1.809300 1.813157 0.000000 14 C 2.816013 2.975253 3.783942 0.000000 15 H 3.901437 3.929529 4.746513 1.095153 0.000000 16 H 2.811321 2.460358 3.755690 1.098442 1.791120 17 H 2.681124 3.427733 4.055287 1.097031 1.779863 16 17 16 H 0.000000 17 H 1.782348 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2008698 2.8523081 2.4877721 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.0382959770 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7569 S= 0.5034 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 and R2 ints in memory in canonical form, NReq=96273474. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.943814812 A.U. after 14 cycles Convg = 0.5940D-08 -V/T = 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7558 S= 0.5029 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7558, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002410079 -0.036863044 0.025359789 2 6 -0.000175153 -0.017010449 -0.001047139 3 1 -0.005820986 0.004710891 -0.001292604 4 1 -0.000590094 0.007151766 0.012355684 5 1 0.003647821 0.009971103 -0.011366972 6 6 0.021515492 -0.010143752 -0.023233717 7 1 -0.002227685 0.007180139 -0.002507904 8 1 -0.015499202 0.001874619 -0.001100235 9 1 0.005953224 0.010471056 0.008954243 10 6 0.006903819 -0.014851836 -0.001588636 11 1 0.005091805 0.011242167 -0.011000446 12 1 -0.014531620 0.002213188 0.004548708 13 1 0.000132771 0.007987255 0.003974564 14 6 -0.003761260 0.013849073 -0.001394987 15 1 0.000500048 0.000475391 0.001095852 16 1 -0.004019006 0.000233218 -0.000182363 17 1 0.000469945 0.001509215 -0.001573835 ------------------------------------------------------------------- Cartesian Forces: Max 0.036863044 RMS 0.010414932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022206024 RMS 0.005643677 Search for a local minimum. Step number 21 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 19 20 21 DE= -2.19D-03 DEPred=-1.45D-02 R= 1.51D-01 Trust test= 1.51D-01 RLast= 4.19D-01 DXMaxT set to 3.62D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00888 0.00899 0.00900 0.01638 Eigenvalues --- 0.02599 0.05321 0.05813 0.05858 0.05961 Eigenvalues --- 0.05992 0.06106 0.06362 0.06433 0.06724 Eigenvalues --- 0.08907 0.10077 0.12514 0.12939 0.14051 Eigenvalues --- 0.15533 0.15942 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16056 0.16464 0.17225 Eigenvalues --- 0.19283 0.19930 0.24629 0.36721 0.37158 Eigenvalues --- 0.37221 0.37227 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37391 0.38961 0.42612 RFO step: Lambda=-6.37664177D-03 EMin= 2.24835549D-03 Quartic linear search produced a step of -0.42598. Iteration 1 RMS(Cart)= 0.05596553 RMS(Int)= 0.00105822 Iteration 2 RMS(Cart)= 0.00119978 RMS(Int)= 0.00024348 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00024348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73290 0.00159 0.05006 0.02170 0.07176 3.80465 R2 3.40489 0.02221 0.01242 0.16460 0.17701 3.58190 R3 3.90008 -0.00281 0.04373 -0.00367 0.04006 3.94013 R4 3.66299 -0.01748 -0.08350 -0.05258 -0.13607 3.52691 R5 2.04418 0.00737 0.01346 0.00284 0.01629 2.06048 R6 2.11997 -0.01429 -0.03174 -0.00412 -0.03586 2.08411 R7 2.11424 -0.01544 -0.03591 0.00414 -0.03177 2.08247 R8 2.04438 0.00787 0.01520 0.00193 0.01713 2.06152 R9 2.11530 -0.01562 -0.03596 0.00495 -0.03101 2.08429 R10 2.11164 -0.01476 -0.03432 0.00157 -0.03275 2.07889 R11 2.11379 -0.01630 -0.03628 0.00126 -0.03503 2.07876 R12 2.12047 -0.01537 -0.03313 -0.00412 -0.03725 2.08322 R13 2.03839 0.00862 0.01646 0.00162 0.01808 2.05647 R14 2.06954 -0.00127 -0.00361 0.00143 -0.00218 2.06736 R15 2.07576 -0.00403 -0.00852 0.00176 -0.00676 2.06900 R16 2.07309 -0.00213 -0.00536 0.00186 -0.00351 2.06958 A1 1.74556 0.00076 -0.01426 0.04587 0.03169 1.77725 A2 2.72577 0.00369 -0.01586 0.01585 0.00014 2.72590 A3 1.59185 -0.00124 -0.01041 0.00962 -0.00026 1.59159 A4 1.80587 -0.00461 0.03207 -0.06806 -0.03626 1.76961 A5 1.74752 0.00109 -0.01397 0.02933 0.01552 1.76304 A6 1.54667 0.00202 -0.00068 0.01630 0.01594 1.56261 A7 1.90384 0.00240 -0.00845 0.00851 0.00004 1.90388 A8 1.97202 -0.00099 0.02645 -0.05500 -0.02859 1.94343 A9 1.84681 0.00226 -0.00924 0.03438 0.02532 1.87213 A10 1.92595 -0.00102 -0.00316 0.00139 -0.00198 1.92398 A11 1.90988 -0.00203 -0.00313 -0.01126 -0.01418 1.89570 A12 1.90316 -0.00057 -0.00369 0.02376 0.02023 1.92339 A13 1.95373 -0.00032 0.00050 -0.02632 -0.02571 1.92803 A14 1.92806 0.00052 -0.00779 0.01923 0.01119 1.93926 A15 1.89967 0.00382 0.01845 0.00051 0.01881 1.91848 A16 1.88764 -0.00051 -0.00037 -0.00769 -0.00805 1.87959 A17 1.90356 -0.00212 -0.00644 -0.00204 -0.00827 1.89529 A18 1.89002 -0.00152 -0.00488 0.01752 0.01214 1.90216 A19 1.80029 0.00367 0.01372 0.00872 0.02267 1.82296 A20 1.97189 -0.00184 0.01467 -0.04206 -0.02726 1.94464 A21 1.89113 0.00293 -0.00696 0.00827 0.00115 1.89228 A22 1.92548 -0.00112 -0.00935 0.02442 0.01563 1.94111 A23 1.93468 -0.00273 -0.00846 -0.00315 -0.01172 1.92295 A24 1.93615 -0.00067 -0.00327 0.00365 0.00016 1.93632 A25 1.92515 0.00052 0.00951 0.00157 0.01110 1.93625 A26 1.92555 -0.00014 0.00012 0.01105 0.01113 1.93668 A27 1.91247 -0.00099 0.00917 -0.00640 0.00283 1.91530 A28 1.91072 -0.00005 -0.00638 -0.00343 -0.00988 1.90084 A29 1.89484 0.00024 -0.00684 0.00052 -0.00620 1.88865 A30 1.89456 0.00045 -0.00624 -0.00357 -0.00982 1.88473 D1 -1.43458 0.00167 -0.03449 0.01460 -0.02015 -1.45473 D2 0.71433 0.00144 -0.02642 -0.01532 -0.04179 0.67254 D3 2.79553 0.00164 -0.02215 0.00499 -0.01728 2.77825 D4 1.53575 -0.00140 0.00474 -0.08151 -0.07668 1.45907 D5 -2.59852 -0.00163 0.01281 -0.11143 -0.09832 -2.69683 D6 -0.51731 -0.00144 0.01708 -0.09112 -0.07381 -0.59112 D7 3.09450 0.00075 -0.01813 -0.01948 -0.03780 3.05670 D8 -1.03977 0.00052 -0.01006 -0.04940 -0.05944 -1.09921 D9 1.04143 0.00072 -0.00579 -0.02908 -0.03493 1.00650 D10 1.51234 0.00004 0.01506 -0.03883 -0.02442 1.48793 D11 -2.66613 -0.00047 0.00963 -0.05303 -0.04413 -2.71027 D12 -0.59315 0.00033 0.01017 -0.01989 -0.01013 -0.60329 D13 -1.55841 0.00063 0.00037 -0.00309 -0.00210 -1.56051 D14 0.54630 0.00012 -0.00506 -0.01730 -0.02182 0.52448 D15 2.61929 0.00092 -0.00452 0.01584 0.01218 2.63146 D16 3.13641 -0.00090 -0.00032 -0.01479 -0.01524 3.12117 D17 -1.04206 -0.00140 -0.00575 -0.02900 -0.03496 -1.07702 D18 1.03092 -0.00060 -0.00521 0.00414 -0.00096 1.02996 D19 0.53776 0.00128 -0.01754 0.09562 0.07816 0.61592 D20 2.61659 0.00127 -0.01208 0.10904 0.09664 2.71323 D21 -1.51394 0.00130 -0.01151 0.09127 0.07968 -1.43426 D22 -2.77727 -0.00161 0.02128 0.00253 0.02417 -2.75310 D23 -0.69844 -0.00162 0.02674 0.01596 0.04265 -0.65578 D24 1.45422 -0.00159 0.02731 -0.00181 0.02570 1.47991 D25 -1.03052 -0.00010 0.00720 0.03537 0.04270 -0.98782 D26 1.04832 -0.00011 0.01266 0.04879 0.06118 1.10950 D27 -3.08222 -0.00008 0.01324 0.03102 0.04422 -3.03799 D28 0.71181 -0.00113 0.00137 0.00703 0.00823 0.72004 D29 2.82496 -0.00095 -0.00029 0.01100 0.01062 2.83558 D30 -1.37326 -0.00111 -0.00216 0.00942 0.00719 -1.36608 D31 -1.04041 -0.00173 0.01804 -0.04301 -0.02492 -1.06533 D32 1.07275 -0.00156 0.01638 -0.03903 -0.02253 1.05021 D33 -3.12548 -0.00172 0.01452 -0.04061 -0.02596 3.13174 D34 -2.84571 0.00258 -0.01407 0.02272 0.00861 -2.83710 D35 -0.73255 0.00275 -0.01573 0.02669 0.01099 -0.72156 D36 1.35241 0.00259 -0.01760 0.02511 0.00756 1.35997 Item Value Threshold Converged? Maximum Force 0.022206 0.000450 NO RMS Force 0.005644 0.000300 NO Maximum Displacement 0.190903 0.001800 NO RMS Displacement 0.055851 0.001200 NO Predicted change in Energy=-5.786542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.936702 1.001271 0.209407 2 6 0 -2.749065 0.396140 -0.425165 3 1 0 -3.411479 1.259928 -0.488076 4 1 0 -2.684239 -0.106987 -1.404435 5 1 0 -3.146450 -0.297397 0.333440 6 6 0 -0.137453 1.592580 -1.404385 7 1 0 -0.415551 2.626983 -1.611152 8 1 0 0.962843 1.547219 -1.342672 9 1 0 -0.475135 0.964451 -2.242026 10 6 0 0.512816 1.539485 1.608181 11 1 0 0.318087 0.885258 2.470817 12 1 0 1.530377 1.386123 1.212814 13 1 0 0.355263 2.580477 1.883450 14 6 0 -0.330296 -0.762319 0.282375 15 1 0 -0.681054 -1.332479 -0.582910 16 1 0 0.763533 -0.799520 0.312104 17 1 0 -0.709909 -1.246801 1.188234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.013336 0.000000 3 H 2.584164 1.090358 0.000000 4 H 2.624234 1.102864 1.799180 0.000000 5 H 2.566108 1.101994 1.780559 1.808343 0.000000 6 C 1.895460 3.034939 3.416069 3.061804 3.955517 7 H 2.495791 3.439261 3.479328 3.558689 4.448736 8 H 2.513021 3.993127 4.466269 4.005174 4.806064 9 H 2.494779 2.965589 3.433040 2.594162 3.919338 10 C 2.085029 4.010186 4.457862 4.691255 4.288278 11 H 2.588808 4.246571 4.775467 5.001608 4.239111 12 H 2.690987 4.687927 5.227895 5.180960 5.047796 13 H 2.639220 4.442733 4.642879 5.222185 4.790269 14 C 1.866362 2.773641 3.765205 2.969147 2.854730 15 H 2.477804 2.699940 3.766270 2.487867 2.826529 16 H 2.478749 3.783056 4.723594 3.913213 3.942151 17 H 2.462391 3.075787 4.048726 3.452403 2.751140 6 7 8 9 10 6 C 0.000000 7 H 1.090909 0.000000 8 H 1.102958 1.771424 0.000000 9 H 1.100099 1.779203 1.793387 0.000000 10 C 3.082405 3.522588 2.984982 4.016317 0.000000 11 H 3.965477 4.498255 3.923850 4.779786 1.100033 12 H 3.110307 3.647075 2.622699 4.016939 1.102391 13 H 3.468222 3.578905 3.441603 4.507843 1.088237 14 C 2.903084 3.883309 3.105955 3.061914 2.786916 15 H 3.086470 4.099404 3.401808 2.840943 3.804521 16 H 3.079001 4.102447 2.878400 3.342076 2.685818 17 H 3.887346 4.788467 4.124334 4.087963 3.071612 11 12 13 14 15 11 H 0.000000 12 H 1.817439 0.000000 13 H 1.794477 1.804751 0.000000 14 C 2.814993 2.990589 3.769312 0.000000 15 H 3.904086 3.937747 4.740054 1.093999 0.000000 16 H 2.774336 2.485229 3.749692 1.094865 1.780991 17 H 2.692112 3.457134 4.033109 1.095175 1.773450 16 17 16 H 0.000000 17 H 1.771637 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1196827 2.8143661 2.4125894 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 251.1137528196 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.948189859 A.U. after 13 cycles Convg = 0.8172D-08 -V/T = 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7565 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7565, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.006787445 -0.007588020 0.001930143 2 6 0.002116885 0.001967179 -0.003361352 3 1 -0.001018539 0.000911296 -0.001206959 4 1 -0.001111142 0.001018648 0.003874991 5 1 0.003316922 0.003249698 -0.003735487 6 6 -0.000973102 -0.005188226 0.005558665 7 1 -0.001611378 0.001322938 0.000112350 8 1 -0.006807895 -0.001278904 0.001638087 9 1 0.001268431 0.002448067 0.003501756 10 6 -0.001643988 -0.000238228 -0.005754396 11 1 0.001988425 0.003521948 -0.003610948 12 1 -0.004053044 -0.000099937 0.002251803 13 1 0.000692080 0.001878321 0.001083858 14 6 0.002503113 -0.002010412 -0.002529117 15 1 0.000163850 -0.000367351 0.000530410 16 1 -0.001345889 -0.000214489 0.000015061 17 1 -0.000272173 0.000667472 -0.000298866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007588020 RMS 0.002898198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013468098 RMS 0.002600560 Search for a local minimum. Step number 22 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 19 20 21 22 DE= -4.38D-03 DEPred=-5.79D-03 R= 7.56D-01 SS= 1.41D+00 RLast= 3.77D-01 DXNew= 6.0797D-01 1.1303D+00 Trust test= 7.56D-01 RLast= 3.77D-01 DXMaxT set to 6.08D-01 ITU= 1 0 0 -1 0 0 0 0 0 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00885 0.00899 0.00900 0.01585 Eigenvalues --- 0.03468 0.05755 0.05863 0.05951 0.06009 Eigenvalues --- 0.06018 0.06047 0.06201 0.06461 0.06630 Eigenvalues --- 0.09173 0.11423 0.11871 0.13145 0.14816 Eigenvalues --- 0.15577 0.15909 0.15998 0.16000 0.16001 Eigenvalues --- 0.16002 0.16030 0.16431 0.17021 0.17333 Eigenvalues --- 0.19330 0.22686 0.26176 0.35065 0.37157 Eigenvalues --- 0.37223 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37235 0.37249 0.37467 0.37849 0.42733 RFO step: Lambda=-4.82089477D-03 EMin= 2.72058830D-03 Quartic linear search produced a step of -0.16068. Iteration 1 RMS(Cart)= 0.09576628 RMS(Int)= 0.01147154 Iteration 2 RMS(Cart)= 0.00882074 RMS(Int)= 0.00286035 Iteration 3 RMS(Cart)= 0.00024565 RMS(Int)= 0.00285867 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00285867 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00285867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80465 -0.00373 -0.01153 -0.02636 -0.03789 3.76677 R2 3.58190 -0.01347 -0.02844 -0.02942 -0.05786 3.52404 R3 3.94013 -0.00483 -0.00644 -0.01362 -0.02006 3.92007 R4 3.52691 0.00207 0.02186 -0.02178 0.00008 3.52700 R5 2.06048 0.00141 -0.00262 0.00520 0.00258 2.06306 R6 2.08411 -0.00397 0.00576 -0.01076 -0.00500 2.07911 R7 2.08247 -0.00582 0.00510 -0.01243 -0.00733 2.07514 R8 2.06152 0.00164 -0.00275 0.00601 0.00326 2.06477 R9 2.08429 -0.00664 0.00498 -0.01411 -0.00912 2.07516 R10 2.07889 -0.00445 0.00526 -0.01143 -0.00617 2.07272 R11 2.07876 -0.00528 0.00563 -0.01347 -0.00784 2.07092 R12 2.08322 -0.00453 0.00599 -0.01299 -0.00700 2.07622 R13 2.05647 0.00197 -0.00291 0.00608 0.00317 2.05964 R14 2.06736 -0.00028 0.00035 -0.00007 0.00028 2.06764 R15 2.06900 -0.00134 0.00109 -0.00419 -0.00311 2.06589 R16 2.06958 -0.00045 0.00056 -0.00042 0.00015 2.06973 A1 1.77725 -0.00353 -0.00509 -0.05067 -0.05323 1.72402 A2 2.72590 0.00547 -0.00002 0.13009 0.12565 2.85155 A3 1.59159 -0.00006 0.00004 0.01707 0.01006 1.60165 A4 1.76961 -0.00204 0.00583 -0.09143 -0.08312 1.68649 A5 1.76304 0.00023 -0.00249 0.04758 0.04750 1.81054 A6 1.56261 0.00087 -0.00256 0.02737 0.01848 1.58109 A7 1.90388 0.00107 -0.00001 0.00451 0.00449 1.90837 A8 1.94343 0.00144 0.00459 0.00327 0.00785 1.95128 A9 1.87213 -0.00209 -0.00407 0.01404 0.00992 1.88206 A10 1.92398 -0.00094 0.00032 -0.00770 -0.00736 1.91662 A11 1.89570 0.00078 0.00228 -0.00134 0.00089 1.89658 A12 1.92339 -0.00028 -0.00325 -0.01221 -0.01550 1.90789 A13 1.92803 -0.00072 0.00413 -0.01107 -0.00692 1.92111 A14 1.93926 -0.00331 -0.00180 0.01286 0.01106 1.95032 A15 1.91848 0.00042 -0.00302 0.01566 0.01263 1.93111 A16 1.87959 0.00225 0.00129 -0.00013 0.00119 1.88078 A17 1.89529 0.00032 0.00133 -0.00965 -0.00830 1.88699 A18 1.90216 0.00116 -0.00195 -0.00856 -0.01053 1.89163 A19 1.82296 0.00151 -0.00364 0.00882 0.00514 1.82811 A20 1.94464 -0.00011 0.00438 0.00343 0.00777 1.95240 A21 1.89228 0.00157 -0.00018 0.01023 0.01000 1.90228 A22 1.94111 -0.00116 -0.00251 -0.01081 -0.01335 1.92776 A23 1.92295 -0.00102 0.00188 -0.00783 -0.00597 1.91698 A24 1.93632 -0.00063 -0.00003 -0.00282 -0.00290 1.93342 A25 1.93625 0.00091 -0.00178 0.00780 0.00601 1.94226 A26 1.93668 0.00046 -0.00179 0.00431 0.00251 1.93919 A27 1.91530 -0.00119 -0.00046 -0.01191 -0.01236 1.90294 A28 1.90084 -0.00039 0.00159 0.00193 0.00349 1.90433 A29 1.88865 -0.00006 0.00100 -0.00357 -0.00256 1.88608 A30 1.88473 0.00024 0.00158 0.00116 0.00273 1.88747 D1 -1.45473 0.00100 0.00324 0.15249 0.15671 -1.29802 D2 0.67254 0.00147 0.00671 0.14800 0.15566 0.82820 D3 2.77825 0.00065 0.00278 0.14394 0.14767 2.92593 D4 1.45907 -0.00148 0.01232 -0.01382 -0.00304 1.45604 D5 -2.69683 -0.00100 0.01580 -0.01831 -0.00409 -2.70092 D6 -0.59112 -0.00182 0.01186 -0.02237 -0.01207 -0.60320 D7 3.05670 0.00100 0.00607 0.10330 0.10999 -3.11650 D8 -1.09921 0.00148 0.00955 0.09881 0.10894 -0.99027 D9 1.00650 0.00066 0.00561 0.09475 0.10096 1.10746 D10 1.48793 0.00031 0.00392 -0.03344 -0.02046 1.46747 D11 -2.71027 0.00051 0.00709 -0.03252 -0.01638 -2.72665 D12 -0.60329 0.00009 0.00163 -0.02447 -0.01378 -0.61707 D13 -1.56051 0.00011 0.00034 0.00433 -0.00459 -1.56510 D14 0.52448 0.00031 0.00351 0.00525 -0.00052 0.52397 D15 2.63146 -0.00011 -0.00196 0.01330 0.00208 2.63355 D16 3.12117 -0.00044 0.00245 -0.01563 -0.01297 3.10820 D17 -1.07702 -0.00023 0.00562 -0.01471 -0.00889 -1.08591 D18 1.02996 -0.00065 0.00015 -0.00666 -0.00629 1.02367 D19 0.61592 0.00168 -0.01256 0.03180 0.02095 0.63687 D20 2.71323 0.00115 -0.01553 0.02600 0.01218 2.72541 D21 -1.43426 0.00135 -0.01280 0.03159 0.02050 -1.41376 D22 -2.75310 -0.00086 -0.00388 -0.13242 -0.13709 -2.89019 D23 -0.65578 -0.00140 -0.00685 -0.13823 -0.14587 -0.80165 D24 1.47991 -0.00119 -0.00413 -0.13264 -0.13755 1.34236 D25 -0.98782 -0.00052 -0.00686 -0.08115 -0.08894 -1.07676 D26 1.10950 -0.00105 -0.00983 -0.08696 -0.09772 1.01178 D27 -3.03799 -0.00085 -0.00711 -0.08137 -0.08940 -3.12739 D28 0.72004 -0.00327 -0.00132 -0.06581 -0.06564 0.65440 D29 2.83558 -0.00283 -0.00171 -0.05513 -0.05532 2.78026 D30 -1.36608 -0.00300 -0.00115 -0.05863 -0.05827 -1.42434 D31 -1.06533 0.00033 0.00400 -0.02060 -0.01655 -1.08189 D32 1.05021 0.00076 0.00362 -0.00992 -0.00624 1.04397 D33 3.13174 0.00059 0.00417 -0.01341 -0.00919 3.12255 D34 -2.83710 0.00223 -0.00138 0.06572 0.06277 -2.77433 D35 -0.72156 0.00267 -0.00177 0.07639 0.07308 -0.64848 D36 1.35997 0.00250 -0.00122 0.07290 0.07013 1.43010 Item Value Threshold Converged? Maximum Force 0.013468 0.000450 NO RMS Force 0.002601 0.000300 NO Maximum Displacement 0.326711 0.001800 NO RMS Displacement 0.101376 0.001200 NO Predicted change in Energy=-3.087735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.958192 0.951298 0.259115 2 6 0 -2.718551 0.382087 -0.482730 3 1 0 -3.337812 1.263340 -0.660964 4 1 0 -2.603308 -0.187846 -1.416742 5 1 0 -3.212253 -0.248239 0.268807 6 6 0 -0.198605 1.632993 -1.301641 7 1 0 -0.521186 2.665489 -1.455709 8 1 0 0.898561 1.628123 -1.255895 9 1 0 -0.511096 1.044437 -2.172844 10 6 0 0.560743 1.542057 1.542485 11 1 0 0.379959 0.980211 2.465855 12 1 0 1.554094 1.305187 1.137199 13 1 0 0.466617 2.610637 1.735342 14 6 0 -0.347113 -0.811312 0.316190 15 1 0 -0.699985 -1.382169 -0.547965 16 1 0 0.745010 -0.848529 0.347978 17 1 0 -0.731298 -1.293352 1.221518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.993289 0.000000 3 H 2.570313 1.091723 0.000000 4 H 2.610087 1.100220 1.793499 0.000000 5 H 2.553386 1.098116 1.779076 1.793192 0.000000 6 C 1.864843 2.930104 3.225172 3.018493 3.884253 7 H 2.463746 3.314970 3.245154 3.532459 4.324998 8 H 2.490157 3.903062 4.293468 3.948000 4.769093 9 H 2.474469 2.857980 3.213102 2.543140 3.863796 10 C 2.074414 4.025020 4.486825 4.664847 4.366110 11 H 2.580927 4.318873 4.866106 5.033766 4.386355 12 H 2.684744 4.661736 5.212091 5.102524 5.087761 13 H 2.638699 4.475665 4.693738 5.214555 4.884464 14 C 1.866406 2.772398 3.768726 2.912418 2.920329 15 H 2.482563 2.681690 3.737595 2.409111 2.874788 16 H 2.479551 3.768387 4.706102 3.842131 4.003318 17 H 2.452785 3.108171 4.107838 3.418622 2.855706 6 7 8 9 10 6 C 0.000000 7 H 1.092631 0.000000 8 H 1.098130 1.769671 0.000000 9 H 1.096834 1.772624 1.780061 0.000000 10 C 2.945153 3.379620 2.820010 3.898734 0.000000 11 H 3.867154 4.362440 3.813156 4.723943 1.095886 12 H 3.021151 3.588925 2.502182 3.910165 1.098686 13 H 3.259075 3.340894 3.177957 4.322364 1.089916 14 C 2.934972 3.906158 3.158164 3.109017 2.804701 15 H 3.148113 4.152048 3.481146 2.926488 3.809267 16 H 3.125636 4.147874 2.954621 3.393474 2.678750 17 H 3.900460 4.783734 4.162815 4.127401 3.132401 11 12 13 14 15 11 H 0.000000 12 H 1.802644 0.000000 13 H 1.788699 1.801272 0.000000 14 C 2.891237 2.961117 3.792873 0.000000 15 H 3.978723 3.891341 4.745203 1.094148 0.000000 16 H 2.821871 2.432278 3.737393 1.093220 1.781993 17 H 2.819993 3.461580 4.115841 1.095252 1.771987 16 17 16 H 0.000000 17 H 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2926598 2.8669795 2.4049645 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 252.8025090584 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.951299717 A.U. after 14 cycles Convg = 0.4677D-08 -V/T = 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7560 S= 0.5030 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7560, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.008476411 -0.007694397 0.003005929 2 6 -0.001189627 0.002969629 -0.000719788 3 1 -0.000930911 0.000527789 -0.000504272 4 1 0.000380244 0.001430751 0.001828370 5 1 0.002029482 0.002078792 -0.001456284 6 6 0.000679744 -0.002959444 -0.002835178 7 1 -0.000996102 0.000863200 0.000292689 8 1 -0.003752130 -0.000787709 0.001922301 9 1 0.000015720 0.001342728 0.001458957 10 6 -0.005526324 -0.000093786 -0.000679843 11 1 0.001498714 0.002118431 -0.001038794 12 1 -0.002567324 0.000011429 -0.000230912 13 1 0.000261627 0.001286994 0.000471291 14 6 0.001600326 -0.001030927 -0.002068425 15 1 0.000459727 0.000074188 0.000605436 16 1 -0.000579955 -0.000443905 0.000144563 17 1 0.000140377 0.000306238 -0.000196038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008476411 RMS 0.002285294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004599728 RMS 0.001350277 Search for a local minimum. Step number 23 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 21 22 23 DE= -3.11D-03 DEPred=-3.09D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 5.02D-01 DXNew= 1.0225D+00 1.5069D+00 Trust test= 1.01D+00 RLast= 5.02D-01 DXMaxT set to 1.02D+00 ITU= 1 1 0 0 -1 0 0 0 0 0 0 0 -1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00898 0.00900 0.00903 0.01328 Eigenvalues --- 0.04778 0.05734 0.05806 0.05887 0.05944 Eigenvalues --- 0.05960 0.06005 0.06105 0.06161 0.06561 Eigenvalues --- 0.08928 0.10793 0.11828 0.13559 0.14817 Eigenvalues --- 0.15675 0.15959 0.15999 0.16001 0.16001 Eigenvalues --- 0.16010 0.16046 0.16492 0.17016 0.17153 Eigenvalues --- 0.19279 0.22527 0.25631 0.29616 0.37152 Eigenvalues --- 0.37218 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37233 0.37247 0.37277 0.37550 0.42648 RFO step: Lambda=-1.51775100D-03 EMin= 3.21205702D-03 Quartic linear search produced a step of 0.19819. Iteration 1 RMS(Cart)= 0.03656839 RMS(Int)= 0.00094962 Iteration 2 RMS(Cart)= 0.00082908 RMS(Int)= 0.00057853 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00057853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76677 -0.00195 -0.00751 -0.03430 -0.04181 3.72496 R2 3.52404 -0.00292 -0.01147 0.00147 -0.01000 3.51404 R3 3.92007 -0.00460 -0.00398 -0.05463 -0.05861 3.86146 R4 3.52700 0.00152 0.00002 0.00192 0.00193 3.52893 R5 2.06306 0.00104 0.00051 0.00469 0.00520 2.06825 R6 2.07911 -0.00226 -0.00099 -0.01108 -0.01207 2.06704 R7 2.07514 -0.00310 -0.00145 -0.01304 -0.01449 2.06065 R8 2.06477 0.00107 0.00065 0.00506 0.00570 2.07048 R9 2.07516 -0.00367 -0.00181 -0.01564 -0.01745 2.05771 R10 2.07272 -0.00188 -0.00122 -0.00924 -0.01046 2.06225 R11 2.07092 -0.00221 -0.00155 -0.01111 -0.01267 2.05826 R12 2.07622 -0.00223 -0.00139 -0.01216 -0.01355 2.06267 R13 2.05964 0.00132 0.00063 0.00624 0.00687 2.06651 R14 2.06764 -0.00066 0.00006 -0.00066 -0.00061 2.06703 R15 2.06589 -0.00056 -0.00062 -0.00254 -0.00316 2.06273 R16 2.06973 -0.00035 0.00003 -0.00021 -0.00018 2.06955 A1 1.72402 -0.00189 -0.01055 -0.00273 -0.01294 1.71108 A2 2.85155 -0.00050 0.02490 -0.02589 -0.00310 2.84845 A3 1.60165 0.00094 0.00199 0.01102 0.01177 1.61342 A4 1.68649 0.00221 -0.01647 0.01819 0.00200 1.68849 A5 1.81054 -0.00054 0.00941 -0.00601 0.00380 1.81434 A6 1.58109 -0.00034 0.00366 0.01678 0.01930 1.60039 A7 1.90837 0.00115 0.00089 0.00929 0.01017 1.91854 A8 1.95128 -0.00087 0.00156 -0.01285 -0.01130 1.93999 A9 1.88206 -0.00135 0.00197 -0.00055 0.00138 1.88344 A10 1.91662 -0.00009 -0.00146 0.00028 -0.00116 1.91546 A11 1.89658 0.00018 0.00018 0.00128 0.00140 1.89799 A12 1.90789 0.00098 -0.00307 0.00288 -0.00021 1.90768 A13 1.92111 -0.00062 -0.00137 -0.01122 -0.01264 1.90847 A14 1.95032 -0.00302 0.00219 -0.01900 -0.01686 1.93346 A15 1.93111 0.00066 0.00250 0.00951 0.01206 1.94318 A16 1.88078 0.00165 0.00024 0.01099 0.01108 1.89186 A17 1.88699 0.00009 -0.00165 0.00118 -0.00042 1.88657 A18 1.89163 0.00139 -0.00209 0.00942 0.00737 1.89900 A19 1.82811 0.00285 0.00102 0.03215 0.03310 1.86121 A20 1.95240 -0.00253 0.00154 -0.02602 -0.02439 1.92801 A21 1.90228 0.00069 0.00198 0.00828 0.01009 1.91236 A22 1.92776 -0.00021 -0.00265 -0.00328 -0.00571 1.92205 A23 1.91698 -0.00114 -0.00118 -0.00728 -0.00884 1.90815 A24 1.93342 0.00043 -0.00057 -0.00209 -0.00269 1.93073 A25 1.94226 0.00049 0.00119 0.00545 0.00662 1.94888 A26 1.93919 0.00062 0.00050 0.00418 0.00466 1.94385 A27 1.90294 -0.00044 -0.00245 -0.00545 -0.00789 1.89505 A28 1.90433 -0.00044 0.00069 -0.00181 -0.00116 1.90317 A29 1.88608 -0.00004 -0.00051 -0.00096 -0.00146 1.88463 A30 1.88747 -0.00022 0.00054 -0.00174 -0.00119 1.88628 D1 -1.29802 0.00026 0.03106 0.03593 0.06711 -1.23091 D2 0.82820 0.00036 0.03085 0.03417 0.06511 0.89331 D3 2.92593 0.00017 0.02927 0.02960 0.05896 2.98489 D4 1.45604 -0.00095 -0.00060 -0.04324 -0.04405 1.41198 D5 -2.70092 -0.00085 -0.00081 -0.04500 -0.04605 -2.74698 D6 -0.60320 -0.00104 -0.00239 -0.04957 -0.05220 -0.65540 D7 -3.11650 0.00078 0.02180 0.04038 0.06233 -3.05416 D8 -0.99027 0.00089 0.02159 0.03862 0.06033 -0.92994 D9 1.10746 0.00070 0.02001 0.03405 0.05418 1.16164 D10 1.46747 -0.00013 -0.00405 -0.00669 -0.00907 1.45840 D11 -2.72665 -0.00044 -0.00325 -0.01268 -0.01414 -2.74079 D12 -0.61707 -0.00026 -0.00273 -0.00700 -0.00800 -0.62507 D13 -1.56510 0.00041 -0.00091 0.02426 0.02153 -1.54357 D14 0.52397 0.00010 -0.00010 0.01828 0.01646 0.54042 D15 2.63355 0.00028 0.00041 0.02395 0.02260 2.65615 D16 3.10820 0.00028 -0.00257 0.00308 0.00050 3.10871 D17 -1.08591 -0.00003 -0.00176 -0.00290 -0.00457 -1.09049 D18 1.02367 0.00015 -0.00125 0.00277 0.00157 1.02524 D19 0.63687 0.00115 0.00415 0.04534 0.05001 0.68688 D20 2.72541 0.00131 0.00241 0.04723 0.04993 2.77534 D21 -1.41376 0.00065 0.00406 0.03297 0.03729 -1.37647 D22 -2.89019 -0.00027 -0.02717 -0.03439 -0.06163 -2.95182 D23 -0.80165 -0.00012 -0.02891 -0.03250 -0.06171 -0.86336 D24 1.34236 -0.00077 -0.02726 -0.04676 -0.07435 1.26801 D25 -1.07676 -0.00077 -0.01763 -0.03768 -0.05527 -1.13203 D26 1.01178 -0.00062 -0.01937 -0.03579 -0.05535 0.95644 D27 -3.12739 -0.00128 -0.01772 -0.05005 -0.06799 3.08781 D28 0.65440 -0.00049 -0.01301 0.00814 -0.00475 0.64966 D29 2.78026 -0.00029 -0.01096 0.01253 0.00171 2.78197 D30 -1.42434 -0.00046 -0.01155 0.00948 -0.00193 -1.42627 D31 -1.08189 0.00125 -0.00328 0.00860 0.00532 -1.07657 D32 1.04397 0.00146 -0.00124 0.01299 0.01178 1.05575 D33 3.12255 0.00129 -0.00182 0.00994 0.00813 3.13069 D34 -2.77433 -0.00092 0.01244 -0.01405 -0.00178 -2.77611 D35 -0.64848 -0.00071 0.01448 -0.00966 0.00468 -0.64380 D36 1.43010 -0.00089 0.01390 -0.01272 0.00104 1.43114 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.108797 0.001800 NO RMS Displacement 0.036608 0.001200 NO Predicted change in Energy=-9.377576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.949547 0.930495 0.267259 2 6 0 -2.695865 0.394261 -0.473220 3 1 0 -3.293789 1.282657 -0.699297 4 1 0 -2.572818 -0.208412 -1.377715 5 1 0 -3.214897 -0.194097 0.284089 6 6 0 -0.211985 1.632782 -1.288610 7 1 0 -0.548582 2.667781 -1.414827 8 1 0 0.875651 1.629100 -1.236382 9 1 0 -0.523905 1.065443 -2.167111 10 6 0 0.535315 1.538715 1.532459 11 1 0 0.360301 1.036540 2.482990 12 1 0 1.513106 1.260414 1.135115 13 1 0 0.472376 2.620742 1.677769 14 6 0 -0.333301 -0.831980 0.302065 15 1 0 -0.685126 -1.399920 -0.564031 16 1 0 0.757031 -0.871614 0.334950 17 1 0 -0.718380 -1.318496 1.204497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.971163 0.000000 3 H 2.560023 1.094473 0.000000 4 H 2.576443 1.093831 1.789787 0.000000 5 H 2.529190 1.090447 1.775971 1.781590 0.000000 6 C 1.859551 2.892827 3.157117 2.995241 3.850759 7 H 2.451193 3.265936 3.157010 3.517299 4.264492 8 H 2.465833 3.855252 4.218141 3.910033 4.729530 9 H 2.474982 2.834988 3.142279 2.538483 3.851786 10 C 2.043399 3.971530 4.439408 4.602397 4.315687 11 H 2.576123 4.300215 4.851793 5.005810 4.373977 12 H 2.631858 4.588289 5.145075 5.016626 5.019348 13 H 2.620751 4.429641 4.650259 5.158808 4.843722 14 C 1.867428 2.772443 3.773447 2.868089 2.951409 15 H 2.488332 2.696368 3.744281 2.375954 2.927978 16 H 2.482859 3.765378 4.703158 3.802757 4.029619 17 H 2.447410 3.107847 4.125913 3.367350 2.888602 6 7 8 9 10 6 C 0.000000 7 H 1.095650 0.000000 8 H 1.088896 1.771761 0.000000 9 H 1.091298 1.770318 1.772772 0.000000 10 C 2.919887 3.337082 2.791144 3.877209 0.000000 11 H 3.861085 4.322035 3.801373 4.733507 1.089182 12 H 2.998172 3.568394 2.483199 3.884857 1.091517 13 H 3.200597 3.257103 3.104555 4.265517 1.093553 14 C 2.935986 3.904150 3.144089 3.119835 2.808658 15 H 3.153753 4.157967 3.473189 2.945144 3.810554 16 H 3.137984 4.158565 2.955795 3.413692 2.700532 17 H 3.896416 4.772849 4.145738 4.133851 3.137350 11 12 13 14 15 11 H 0.000000 12 H 1.787693 0.000000 13 H 1.780628 1.796687 0.000000 14 C 2.954468 2.912267 3.803020 0.000000 15 H 4.039008 3.846647 4.746704 1.093828 0.000000 16 H 2.900434 2.399469 3.752431 1.091548 1.779632 17 H 2.888648 3.411029 4.142400 1.095157 1.770713 16 17 16 H 0.000000 17 H 1.769930 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2915514 2.9167689 2.4461057 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.1622656845 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7558 S= 0.5029 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.952311317 A.U. after 13 cycles Convg = 0.3854D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.005967137 -0.006256130 0.003663870 2 6 -0.002633757 0.005579480 -0.002455911 3 1 0.000313776 -0.000503827 0.000272173 4 1 -0.000252251 -0.000840359 -0.002115268 5 1 -0.000858779 -0.000688073 0.001690259 6 6 -0.003256912 0.001685004 0.000494721 7 1 0.000628990 -0.000663370 -0.000056243 8 1 0.002284969 0.000280546 0.000628342 9 1 -0.001000651 -0.000975318 -0.000728008 10 6 -0.004722162 0.004422208 -0.002208909 11 1 -0.000268461 -0.000809646 0.002249032 12 1 0.002776589 -0.000241478 -0.000947298 13 1 -0.000026167 -0.000654524 -0.000481381 14 6 -0.000020408 -0.000525347 -0.000354418 15 1 0.000157942 0.000532472 0.000313633 16 1 0.000571894 -0.000066226 0.000172778 17 1 0.000338254 -0.000275412 -0.000137372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006256130 RMS 0.002114096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003048170 RMS 0.000866928 Search for a local minimum. Step number 24 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 23 24 DE= -1.01D-03 DEPred=-9.38D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.7196D+00 8.0443D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 0 -1 0 0 0 0 0 0 0 -1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00887 0.00899 0.00903 0.00961 Eigenvalues --- 0.04526 0.05715 0.05776 0.05850 0.05943 Eigenvalues --- 0.05988 0.06069 0.06137 0.06220 0.06416 Eigenvalues --- 0.09130 0.11004 0.12362 0.13481 0.14865 Eigenvalues --- 0.15401 0.15956 0.15996 0.16001 0.16001 Eigenvalues --- 0.16009 0.16220 0.16547 0.16770 0.17301 Eigenvalues --- 0.19278 0.23032 0.24985 0.36130 0.37085 Eigenvalues --- 0.37201 0.37226 0.37227 0.37230 0.37230 Eigenvalues --- 0.37234 0.37259 0.37531 0.38144 0.42745 RFO step: Lambda=-5.95091313D-04 EMin= 3.18304009D-03 Quartic linear search produced a step of 0.17804. Iteration 1 RMS(Cart)= 0.03033453 RMS(Int)= 0.00064403 Iteration 2 RMS(Cart)= 0.00068375 RMS(Int)= 0.00016559 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72496 0.00305 -0.00744 0.00699 -0.00045 3.72451 R2 3.51404 -0.00069 -0.00178 -0.00268 -0.00446 3.50958 R3 3.86146 -0.00167 -0.01044 -0.01802 -0.02845 3.83301 R4 3.52893 0.00066 0.00034 -0.00288 -0.00253 3.52640 R5 2.06825 -0.00063 0.00093 -0.00196 -0.00103 2.06722 R6 2.06704 0.00218 -0.00215 0.00677 0.00462 2.07166 R7 2.06065 0.00195 -0.00258 0.00565 0.00307 2.06372 R8 2.07048 -0.00082 0.00102 -0.00245 -0.00144 2.06904 R9 2.05771 0.00231 -0.00311 0.00623 0.00313 2.06084 R10 2.06225 0.00138 -0.00186 0.00453 0.00267 2.06492 R11 2.05826 0.00238 -0.00226 0.00712 0.00487 2.06312 R12 2.06267 0.00290 -0.00241 0.00871 0.00629 2.06896 R13 2.06651 -0.00071 0.00122 -0.00186 -0.00063 2.06588 R14 2.06703 -0.00058 -0.00011 -0.00217 -0.00228 2.06476 R15 2.06273 0.00058 -0.00056 0.00093 0.00036 2.06309 R16 2.06955 -0.00011 -0.00003 -0.00069 -0.00073 2.06882 A1 1.71108 -0.00086 -0.00230 -0.01275 -0.01539 1.69569 A2 2.84845 -0.00032 -0.00055 0.00082 -0.00093 2.84751 A3 1.61342 0.00094 0.00210 0.01372 0.01584 1.62926 A4 1.68849 0.00100 0.00036 0.00021 0.00020 1.68869 A5 1.81434 -0.00013 0.00068 0.00556 0.00633 1.82067 A6 1.60039 -0.00052 0.00344 0.00851 0.01190 1.61228 A7 1.91854 -0.00024 0.00181 -0.00888 -0.00706 1.91148 A8 1.93999 0.00092 -0.00201 0.01096 0.00894 1.94893 A9 1.88344 -0.00054 0.00025 0.00324 0.00346 1.88690 A10 1.91546 -0.00034 -0.00021 -0.00281 -0.00299 1.91247 A11 1.89799 0.00002 0.00025 -0.00284 -0.00260 1.89539 A12 1.90768 0.00016 -0.00004 0.00019 0.00011 1.90778 A13 1.90847 0.00067 -0.00225 -0.00340 -0.00566 1.90281 A14 1.93346 -0.00042 -0.00300 0.00062 -0.00240 1.93106 A15 1.94318 -0.00096 0.00215 0.00164 0.00380 1.94698 A16 1.89186 -0.00022 0.00197 -0.00165 0.00028 1.89214 A17 1.88657 0.00016 -0.00007 0.00012 0.00006 1.88663 A18 1.89900 0.00078 0.00131 0.00258 0.00390 1.90290 A19 1.86121 0.00052 0.00589 0.01560 0.02146 1.88267 A20 1.92801 0.00057 -0.00434 0.00474 0.00036 1.92837 A21 1.91236 -0.00070 0.00180 -0.00967 -0.00791 1.90445 A22 1.92205 -0.00017 -0.00102 -0.00236 -0.00342 1.91863 A23 1.90815 0.00001 -0.00157 -0.00263 -0.00423 1.90391 A24 1.93073 -0.00021 -0.00048 -0.00510 -0.00561 1.92512 A25 1.94888 -0.00046 0.00118 -0.00250 -0.00133 1.94756 A26 1.94385 0.00002 0.00083 -0.00155 -0.00072 1.94313 A27 1.89505 0.00068 -0.00141 0.00339 0.00198 1.89703 A28 1.90317 0.00014 -0.00021 0.00096 0.00074 1.90391 A29 1.88463 -0.00004 -0.00026 0.00090 0.00065 1.88527 A30 1.88628 -0.00034 -0.00021 -0.00108 -0.00129 1.88499 D1 -1.23091 0.00013 0.01195 0.04591 0.05777 -1.17314 D2 0.89331 0.00014 0.01159 0.04363 0.05511 0.94842 D3 2.98489 0.00055 0.01050 0.05243 0.06284 3.04773 D4 1.41198 -0.00089 -0.00784 -0.03896 -0.04675 1.36524 D5 -2.74698 -0.00087 -0.00820 -0.04124 -0.04941 -2.79639 D6 -0.65540 -0.00046 -0.00929 -0.03244 -0.04167 -0.69707 D7 -3.05416 0.00018 0.01110 0.03915 0.05030 -3.00386 D8 -0.92994 0.00020 0.01074 0.03687 0.04764 -0.88229 D9 1.16164 0.00060 0.00965 0.04568 0.05538 1.21702 D10 1.45840 -0.00032 -0.00161 -0.01153 -0.01303 1.44537 D11 -2.74079 -0.00042 -0.00252 -0.01533 -0.01771 -2.75850 D12 -0.62507 -0.00037 -0.00142 -0.01051 -0.01180 -0.63687 D13 -1.54357 0.00010 0.00383 0.01000 0.01370 -1.52987 D14 0.54042 0.00001 0.00293 0.00619 0.00902 0.54945 D15 2.65615 0.00006 0.00402 0.01101 0.01492 2.67107 D16 3.10871 0.00041 0.00009 0.00036 0.00042 3.10912 D17 -1.09049 0.00031 -0.00081 -0.00345 -0.00426 -1.09475 D18 1.02524 0.00037 0.00028 0.00138 0.00164 1.02688 D19 0.68688 0.00062 0.00890 0.03270 0.04163 0.72851 D20 2.77534 0.00105 0.00889 0.04185 0.05078 2.82612 D21 -1.37647 0.00069 0.00664 0.03214 0.03882 -1.33766 D22 -2.95182 -0.00052 -0.01097 -0.05284 -0.06389 -3.01571 D23 -0.86336 -0.00009 -0.01099 -0.04369 -0.05474 -0.91810 D24 1.26801 -0.00045 -0.01324 -0.05339 -0.06670 1.20131 D25 -1.13203 -0.00066 -0.00984 -0.04612 -0.05592 -1.18795 D26 0.95644 -0.00023 -0.00985 -0.03697 -0.04678 0.90966 D27 3.08781 -0.00059 -0.01210 -0.04667 -0.05874 3.02907 D28 0.64966 -0.00003 -0.00084 -0.00033 -0.00143 0.64823 D29 2.78197 -0.00017 0.00031 -0.00199 -0.00193 2.78004 D30 -1.42627 -0.00014 -0.00034 -0.00211 -0.00269 -1.42897 D31 -1.07657 0.00063 0.00095 0.00885 0.00978 -1.06679 D32 1.05575 0.00049 0.00210 0.00719 0.00928 1.06503 D33 3.13069 0.00052 0.00145 0.00707 0.00851 3.13920 D34 -2.77611 -0.00026 -0.00032 0.00612 0.00606 -2.77006 D35 -0.64380 -0.00040 0.00083 0.00446 0.00555 -0.63825 D36 1.43114 -0.00037 0.00018 0.00435 0.00479 1.43593 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.104253 0.001800 NO RMS Displacement 0.030386 0.001200 NO Predicted change in Energy=-3.392855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.941227 0.909268 0.276000 2 6 0 -2.691281 0.401073 -0.474729 3 1 0 -3.254066 1.302908 -0.732877 4 1 0 -2.582162 -0.230900 -1.363844 5 1 0 -3.243485 -0.146540 0.291958 6 6 0 -0.224980 1.633845 -1.276782 7 1 0 -0.573901 2.666217 -1.382827 8 1 0 0.864558 1.641549 -1.230432 9 1 0 -0.539962 1.076465 -2.162294 10 6 0 0.525852 1.534042 1.529597 11 1 0 0.345002 1.083856 2.507636 12 1 0 1.507418 1.227773 1.153542 13 1 0 0.477957 2.622242 1.622601 14 6 0 -0.316318 -0.848966 0.295719 15 1 0 -0.663992 -1.408953 -0.575693 16 1 0 0.774379 -0.882456 0.329688 17 1 0 -0.698205 -1.347012 1.192736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.970924 0.000000 3 H 2.553822 1.093926 0.000000 4 H 2.584906 1.096277 1.789454 0.000000 5 H 2.532860 1.092071 1.775190 1.784978 0.000000 6 C 1.857189 2.871524 3.095272 3.006852 3.839543 7 H 2.444076 3.230916 3.076415 3.525161 4.224120 8 H 2.463012 3.841074 4.162367 3.924759 4.731908 9 H 2.476741 2.816417 3.075853 2.552901 3.850731 10 C 2.028341 3.956120 4.411348 4.598562 4.308598 11 H 2.581679 4.310418 4.847906 5.028442 4.393216 12 H 2.620570 4.578621 5.122105 5.018927 5.020174 13 H 2.600326 4.401869 4.606182 5.140389 4.825547 14 C 1.866089 2.792245 3.784037 2.875796 3.010270 15 H 2.485234 2.719611 3.753316 2.385029 3.000048 16 H 2.481222 3.782239 4.704597 3.815618 4.084879 17 H 2.447501 3.131867 4.154815 3.366170 2.954824 6 7 8 9 10 6 C 0.000000 7 H 1.094890 0.000000 8 H 1.090551 1.772663 0.000000 9 H 1.092711 1.770885 1.777741 0.000000 10 C 2.906797 3.312626 2.782811 3.869805 0.000000 11 H 3.866417 4.299297 3.814984 4.753047 1.091757 12 H 3.012071 3.582483 2.503560 3.899927 1.094847 13 H 3.142844 3.184484 3.041548 4.213195 1.093217 14 C 2.940315 3.903893 3.150598 3.130356 2.812549 15 H 3.153233 4.155309 3.474293 2.951269 3.809093 16 H 3.148211 4.164571 2.968620 3.431448 2.709429 17 H 3.899739 4.770218 4.152766 4.141799 3.148374 11 12 13 14 15 11 H 0.000000 12 H 1.790389 0.000000 13 H 1.779774 1.795648 0.000000 14 C 3.010933 2.893911 3.800102 0.000000 15 H 4.091342 3.828525 4.731498 1.092622 0.000000 16 H 2.965502 2.380997 3.747318 1.091740 1.779277 17 H 2.954041 3.390549 4.162105 1.094772 1.769844 16 17 16 H 0.000000 17 H 1.768946 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2865317 2.9289632 2.4557989 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.4215886927 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5026 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.952798271 A.U. after 13 cycles Convg = 0.3664D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.004019162 -0.005559003 0.003474918 2 6 -0.003199087 0.002690821 -0.002242473 3 1 0.000117717 -0.000011223 0.000327445 4 1 -0.000124639 -0.000170835 -0.000949365 5 1 -0.000413321 -0.000315188 0.000798766 6 6 -0.001191899 0.001205697 0.000352881 7 1 0.000617293 -0.000110391 -0.000347826 8 1 0.001317354 0.000380638 -0.000039580 9 1 -0.000520615 -0.000644712 0.000272158 10 6 -0.001627657 0.003310153 -0.001691903 11 1 -0.000557438 -0.000496410 0.000465967 12 1 0.001287398 0.000285298 -0.000062364 13 1 -0.000038198 -0.000160225 -0.000171502 14 6 -0.000139992 -0.000188490 -0.000007386 15 1 -0.000127140 0.000090238 -0.000242546 16 1 0.000431624 0.000041617 0.000022688 17 1 0.000149438 -0.000347984 0.000040121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005559003 RMS 0.001463812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003429740 RMS 0.000599988 Search for a local minimum. Step number 25 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 23 24 25 DE= -4.87D-04 DEPred=-3.39D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.7196D+00 7.0102D-01 Trust test= 1.44D+00 RLast= 2.34D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 -1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00460 0.00899 0.00902 0.00906 Eigenvalues --- 0.04179 0.05638 0.05702 0.05806 0.05895 Eigenvalues --- 0.06019 0.06103 0.06132 0.06227 0.06346 Eigenvalues --- 0.08980 0.11228 0.12315 0.13444 0.14821 Eigenvalues --- 0.15563 0.15962 0.15999 0.16001 0.16002 Eigenvalues --- 0.16034 0.16280 0.16507 0.16940 0.18828 Eigenvalues --- 0.20229 0.24387 0.24655 0.34532 0.37178 Eigenvalues --- 0.37202 0.37227 0.37228 0.37230 0.37231 Eigenvalues --- 0.37235 0.37331 0.37527 0.37712 0.42866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-9.66543454D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02570 -1.02570 Iteration 1 RMS(Cart)= 0.03517957 RMS(Int)= 0.00199021 Iteration 2 RMS(Cart)= 0.00130398 RMS(Int)= 0.00062762 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00062762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.72451 0.00343 -0.00046 0.01722 0.01676 3.74126 R2 3.50958 0.00022 -0.00458 0.00731 0.00274 3.51231 R3 3.83301 -0.00067 -0.02919 -0.00834 -0.03753 3.79548 R4 3.52640 0.00048 -0.00260 -0.00404 -0.00664 3.51975 R5 2.06722 -0.00014 -0.00106 0.00065 -0.00041 2.06681 R6 2.07166 0.00085 0.00474 -0.00211 0.00263 2.07430 R7 2.06372 0.00093 0.00315 -0.00241 0.00074 2.06446 R8 2.06904 -0.00027 -0.00147 0.00060 -0.00087 2.06817 R9 2.06084 0.00132 0.00321 -0.00174 0.00147 2.06231 R10 2.06492 0.00026 0.00274 -0.00369 -0.00095 2.06397 R11 2.06312 0.00071 0.00499 -0.00370 0.00129 2.06441 R12 2.06896 0.00110 0.00645 -0.00242 0.00403 2.07299 R13 2.06588 -0.00017 -0.00065 0.00121 0.00056 2.06644 R14 2.06476 0.00019 -0.00234 0.00126 -0.00108 2.06367 R15 2.06309 0.00043 0.00037 -0.00007 0.00030 2.06339 R16 2.06882 0.00014 -0.00075 0.00030 -0.00044 2.06837 A1 1.69569 0.00025 -0.01578 -0.00046 -0.01785 1.67784 A2 2.84751 -0.00055 -0.00096 -0.00972 -0.01443 2.83309 A3 1.62926 0.00016 0.01625 0.00682 0.02383 1.65309 A4 1.68869 0.00008 0.00021 -0.00217 -0.00365 1.68504 A5 1.82067 -0.00021 0.00649 -0.00436 0.00237 1.82305 A6 1.61228 0.00028 0.01220 0.01532 0.02816 1.64045 A7 1.91148 -0.00040 -0.00724 -0.00841 -0.01564 1.89584 A8 1.94893 0.00049 0.00917 -0.00079 0.00834 1.95727 A9 1.88690 -0.00023 0.00355 0.00025 0.00373 1.89064 A10 1.91247 -0.00005 -0.00307 0.00203 -0.00100 1.91146 A11 1.89539 0.00006 -0.00266 0.00176 -0.00092 1.89447 A12 1.90778 0.00012 0.00011 0.00525 0.00524 1.91303 A13 1.90281 0.00104 -0.00581 0.00277 -0.00305 1.89976 A14 1.93106 0.00042 -0.00246 -0.00057 -0.00305 1.92802 A15 1.94698 -0.00141 0.00390 -0.01045 -0.00656 1.94042 A16 1.89214 -0.00063 0.00029 0.00029 0.00055 1.89268 A17 1.88663 0.00018 0.00006 0.00389 0.00394 1.89057 A18 1.90290 0.00042 0.00400 0.00444 0.00844 1.91134 A19 1.88267 -0.00085 0.02201 -0.00092 0.02102 1.90369 A20 1.92837 0.00114 0.00037 0.00202 0.00224 1.93062 A21 1.90445 -0.00032 -0.00812 -0.00466 -0.01277 1.89168 A22 1.91863 0.00006 -0.00351 0.00341 -0.00032 1.91831 A23 1.90391 0.00035 -0.00434 0.00172 -0.00252 1.90139 A24 1.92512 -0.00040 -0.00576 -0.00160 -0.00744 1.91767 A25 1.94756 -0.00039 -0.00136 -0.00284 -0.00420 1.94336 A26 1.94313 -0.00011 -0.00074 -0.00227 -0.00301 1.94011 A27 1.89703 0.00060 0.00204 0.00321 0.00525 1.90228 A28 1.90391 0.00015 0.00076 0.00054 0.00129 1.90521 A29 1.88527 -0.00006 0.00067 0.00057 0.00124 1.88651 A30 1.88499 -0.00018 -0.00132 0.00100 -0.00032 1.88467 D1 -1.17314 -0.00001 0.05925 -0.01053 0.04842 -1.12472 D2 0.94842 -0.00003 0.05652 -0.01424 0.04192 0.99034 D3 3.04773 0.00028 0.06446 -0.00806 0.05611 3.10384 D4 1.36524 -0.00073 -0.04795 -0.07523 -0.12285 1.24238 D5 -2.79639 -0.00075 -0.05068 -0.07894 -0.12935 -2.92574 D6 -0.69707 -0.00045 -0.04274 -0.07277 -0.11517 -0.81224 D7 -3.00386 0.00015 0.05160 -0.00706 0.04456 -2.95930 D8 -0.88229 0.00014 0.04887 -0.01077 0.03806 -0.84424 D9 1.21702 0.00044 0.05681 -0.00460 0.05224 1.26926 D10 1.44537 -0.00027 -0.01336 -0.01266 -0.02628 1.41909 D11 -2.75850 -0.00014 -0.01816 -0.01093 -0.02933 -2.78783 D12 -0.63687 -0.00028 -0.01211 -0.01282 -0.02518 -0.66205 D13 -1.52987 0.00022 0.01405 0.00846 0.02277 -1.50710 D14 0.54945 0.00035 0.00925 0.01019 0.01972 0.56916 D15 2.67107 0.00020 0.01531 0.00830 0.02387 2.69495 D16 3.10912 -0.00006 0.00043 -0.00632 -0.00592 3.10320 D17 -1.09475 0.00007 -0.00437 -0.00459 -0.00897 -1.10372 D18 1.02688 -0.00008 0.00168 -0.00648 -0.00482 1.02206 D19 0.72851 0.00042 0.04270 0.06532 0.10781 0.83632 D20 2.82612 0.00064 0.05208 0.07010 0.12210 2.94821 D21 -1.33766 0.00066 0.03981 0.06637 0.10611 -1.23155 D22 -3.01571 -0.00029 -0.06553 0.00084 -0.06483 -3.08054 D23 -0.91810 -0.00007 -0.05615 0.00562 -0.05055 -0.96865 D24 1.20131 -0.00004 -0.06842 0.00189 -0.06654 1.13477 D25 -1.18795 -0.00045 -0.05736 -0.00168 -0.05894 -1.24689 D26 0.90966 -0.00023 -0.04798 0.00310 -0.04466 0.86500 D27 3.02907 -0.00021 -0.06025 -0.00064 -0.06065 2.96842 D28 0.64823 0.00032 -0.00146 0.00163 -0.00115 0.64708 D29 2.78004 0.00015 -0.00198 -0.00130 -0.00458 2.77546 D30 -1.42897 0.00024 -0.00276 0.00060 -0.00348 -1.43245 D31 -1.06679 0.00003 0.01003 0.00071 0.01072 -1.05606 D32 1.06503 -0.00013 0.00952 -0.00222 0.00729 1.07232 D33 3.13920 -0.00004 0.00873 -0.00032 0.00839 -3.13560 D34 -2.77006 -0.00011 0.00621 -0.00074 0.00679 -2.76327 D35 -0.63825 -0.00027 0.00570 -0.00367 0.00336 -0.63489 D36 1.43593 -0.00018 0.00491 -0.00178 0.00446 1.44039 Item Value Threshold Converged? Maximum Force 0.003430 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.119479 0.001800 NO RMS Displacement 0.035615 0.001200 NO Predicted change in Energy=-3.523531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.925879 0.875424 0.289760 2 6 0 -2.693581 0.413041 -0.472476 3 1 0 -3.209600 1.338287 -0.744224 4 1 0 -2.607080 -0.231881 -1.356487 5 1 0 -3.276986 -0.096864 0.297661 6 6 0 -0.230526 1.625577 -1.262106 7 1 0 -0.593334 2.654298 -1.350856 8 1 0 0.859812 1.646399 -1.220528 9 1 0 -0.551336 1.070857 -2.146572 10 6 0 0.510278 1.537926 1.527720 11 1 0 0.326149 1.145538 2.530491 12 1 0 1.499621 1.218710 1.177478 13 1 0 0.461614 2.629899 1.559375 14 6 0 -0.293312 -0.876431 0.283135 15 1 0 -0.640327 -1.421032 -0.597525 16 1 0 0.797886 -0.901594 0.313117 17 1 0 -0.667812 -1.393745 1.172038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.979791 0.000000 3 H 2.549264 1.093711 0.000000 4 H 2.600517 1.097671 1.789783 0.000000 5 H 2.544231 1.092463 1.774746 1.789751 0.000000 6 C 1.858637 2.856641 3.037370 3.017791 3.831526 7 H 2.442663 3.194655 2.990775 3.519266 4.181924 8 H 2.462532 3.835017 4.108760 3.945346 4.738878 9 H 2.472689 2.797237 3.017361 2.558797 3.842787 10 C 2.008481 3.940921 4.363379 4.600954 4.304527 11 H 2.580970 4.321242 4.823115 5.060604 4.417202 12 H 2.605559 4.577597 5.087632 5.038867 5.031977 13 H 2.572011 4.358685 4.522460 5.109689 4.796279 14 C 1.862574 2.827539 3.803312 2.908148 3.083869 15 H 2.478412 2.755960 3.773132 2.420376 3.083302 16 H 2.475824 3.812580 4.711156 3.850959 4.153603 17 H 2.448293 3.173743 4.194848 3.391773 3.042076 6 7 8 9 10 6 C 0.000000 7 H 1.094429 0.000000 8 H 1.091329 1.773268 0.000000 9 H 1.092206 1.772629 1.783296 0.000000 10 C 2.887836 3.278787 2.772509 3.852998 0.000000 11 H 3.863173 4.264581 3.821753 4.759251 1.092438 12 H 3.018364 3.582436 2.518473 3.908656 1.096981 13 H 3.073837 3.095635 2.975516 4.146170 1.093516 14 C 2.941387 3.902049 3.155213 3.124418 2.832643 15 H 3.145064 4.144639 3.470977 2.935469 3.820470 16 H 3.150484 4.165174 2.974588 3.429437 2.740299 17 H 3.902893 4.770450 4.159384 4.135336 3.179481 11 12 13 14 15 11 H 0.000000 12 H 1.792493 0.000000 13 H 1.778972 1.792975 0.000000 14 C 3.085887 2.898979 3.806975 0.000000 15 H 4.160029 3.833830 4.719803 1.092049 0.000000 16 H 3.054511 2.394837 3.760011 1.091900 1.779759 17 H 3.046525 3.394513 4.197064 1.094537 1.769987 16 17 16 H 0.000000 17 H 1.768680 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2635100 2.9304313 2.4684954 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.5186320903 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.953247473 A.U. after 13 cycles Convg = 0.4717D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000418925 -0.002625378 0.002571751 2 6 -0.002188363 0.000863441 -0.001977105 3 1 -0.000019311 0.000117808 0.000272560 4 1 -0.000207804 -0.000039148 -0.000286932 5 1 -0.000178297 -0.000478098 0.000320543 6 6 -0.000329419 0.000517515 0.002194387 7 1 0.000465451 0.000085495 -0.000599498 8 1 0.000881617 0.000293622 -0.000849417 9 1 0.000014788 -0.000418359 -0.000149603 10 6 0.001311235 0.002312465 -0.002127045 11 1 -0.000782747 -0.000691772 -0.000185309 12 1 0.000729191 0.000526330 0.000746397 13 1 -0.000061584 -0.000084930 0.000217414 14 6 -0.000230942 -0.000023632 0.000347230 15 1 -0.000237830 -0.000122749 -0.000455528 16 1 0.000422301 0.000051371 -0.000124010 17 1 -0.000007214 -0.000283982 0.000084162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625378 RMS 0.000951164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002849832 RMS 0.000577985 Search for a local minimum. Step number 26 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 24 25 26 DE= -4.49D-04 DEPred=-3.52D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 1.7196D+00 1.0636D+00 Trust test= 1.27D+00 RLast= 3.55D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 -1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00312 0.00431 0.00899 0.00902 0.00907 Eigenvalues --- 0.04008 0.05547 0.05684 0.05840 0.05905 Eigenvalues --- 0.06030 0.06115 0.06152 0.06277 0.06397 Eigenvalues --- 0.08831 0.11188 0.12259 0.13477 0.14793 Eigenvalues --- 0.15724 0.15968 0.16000 0.16002 0.16012 Eigenvalues --- 0.16146 0.16276 0.16476 0.16923 0.18979 Eigenvalues --- 0.21237 0.23878 0.24884 0.34324 0.37184 Eigenvalues --- 0.37217 0.37227 0.37229 0.37230 0.37232 Eigenvalues --- 0.37254 0.37386 0.37531 0.37843 0.42912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-6.53237419D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50289 -0.74514 0.24225 Iteration 1 RMS(Cart)= 0.01549000 RMS(Int)= 0.00022343 Iteration 2 RMS(Cart)= 0.00023343 RMS(Int)= 0.00018185 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.74126 0.00285 0.00854 0.01468 0.02322 3.76448 R2 3.51231 0.00009 0.00246 -0.00056 0.00190 3.51421 R3 3.79548 0.00070 -0.01198 0.00714 -0.00484 3.79064 R4 3.51975 0.00033 -0.00273 0.00040 -0.00233 3.51742 R5 2.06681 0.00004 0.00005 -0.00035 -0.00030 2.06651 R6 2.07430 0.00024 0.00020 0.00141 0.00161 2.07591 R7 2.06446 0.00054 -0.00037 0.00157 0.00120 2.06565 R8 2.06817 -0.00003 -0.00009 -0.00042 -0.00051 2.06766 R9 2.06231 0.00086 -0.00002 0.00216 0.00214 2.06445 R10 2.06397 0.00033 -0.00113 0.00201 0.00089 2.06486 R11 2.06441 0.00021 -0.00053 0.00163 0.00110 2.06550 R12 2.07299 0.00027 0.00050 0.00187 0.00237 2.07537 R13 2.06644 -0.00007 0.00044 -0.00064 -0.00020 2.06624 R14 2.06367 0.00050 0.00001 0.00004 0.00005 2.06373 R15 2.06339 0.00042 0.00006 0.00065 0.00072 2.06411 R16 2.06837 0.00021 -0.00005 -0.00023 -0.00027 2.06810 A1 1.67784 0.00068 -0.00525 -0.00694 -0.01250 1.66534 A2 2.83309 0.00004 -0.00703 0.01181 0.00352 2.83661 A3 1.65309 -0.00038 0.00815 0.00164 0.00976 1.66284 A4 1.68504 -0.00075 -0.00189 -0.00775 -0.00995 1.67508 A5 1.82305 -0.00021 -0.00034 -0.00423 -0.00445 1.81859 A6 1.64045 0.00048 0.01128 0.00151 0.01279 1.65324 A7 1.89584 -0.00025 -0.00615 -0.00325 -0.00942 1.88642 A8 1.95727 0.00041 0.00203 0.00246 0.00449 1.96176 A9 1.89064 -0.00009 0.00104 -0.00184 -0.00081 1.88982 A10 1.91146 -0.00001 0.00022 0.00116 0.00138 1.91285 A11 1.89447 0.00008 0.00017 0.00124 0.00138 1.89585 A12 1.91303 -0.00014 0.00261 0.00015 0.00276 1.91578 A13 1.89976 0.00104 -0.00016 0.00332 0.00315 1.90291 A14 1.92802 0.00121 -0.00095 0.00453 0.00358 1.93159 A15 1.94042 -0.00072 -0.00422 -0.00054 -0.00476 1.93566 A16 1.89268 -0.00086 0.00021 -0.00199 -0.00178 1.89090 A17 1.89057 -0.00021 0.00197 -0.00195 0.00002 1.89059 A18 1.91134 -0.00049 0.00330 -0.00350 -0.00020 1.91115 A19 1.90369 -0.00192 0.00537 -0.00768 -0.00232 1.90137 A20 1.93062 0.00202 0.00104 0.00982 0.01087 1.94149 A21 1.89168 0.00009 -0.00450 -0.00267 -0.00717 1.88452 A22 1.91831 -0.00006 0.00067 -0.00003 0.00062 1.91893 A23 1.90139 0.00047 -0.00024 0.00016 -0.00010 1.90129 A24 1.91767 -0.00062 -0.00238 0.00018 -0.00218 1.91549 A25 1.94336 -0.00029 -0.00179 -0.00302 -0.00482 1.93854 A26 1.94011 -0.00009 -0.00134 -0.00119 -0.00253 1.93758 A27 1.90228 0.00038 0.00216 0.00162 0.00378 1.90607 A28 1.90521 0.00009 0.00047 0.00056 0.00101 1.90622 A29 1.88651 -0.00005 0.00047 0.00085 0.00133 1.88784 A30 1.88467 -0.00004 0.00015 0.00136 0.00152 1.88619 D1 -1.12472 -0.00017 0.01036 -0.01578 -0.00544 -1.13016 D2 0.99034 -0.00009 0.00773 -0.01495 -0.00725 0.98309 D3 3.10384 -0.00007 0.01299 -0.01445 -0.00149 3.10235 D4 1.24238 -0.00044 -0.05046 -0.04447 -0.09487 1.14752 D5 -2.92574 -0.00037 -0.05308 -0.04364 -0.09667 -3.02241 D6 -0.81224 -0.00035 -0.04782 -0.04313 -0.09091 -0.90316 D7 -2.95930 0.00002 0.01022 -0.01092 -0.00072 -2.96002 D8 -0.84424 0.00010 0.00760 -0.01010 -0.00252 -0.84676 D9 1.26926 0.00012 0.01285 -0.00959 0.00324 1.27250 D10 1.41909 -0.00005 -0.01006 -0.00144 -0.01147 1.40762 D11 -2.78783 0.00026 -0.01046 0.00087 -0.00956 -2.79739 D12 -0.66205 -0.00001 -0.00980 -0.00082 -0.01059 -0.67264 D13 -1.50710 -0.00003 0.00813 -0.00333 0.00477 -1.50233 D14 0.56916 0.00028 0.00773 -0.00101 0.00668 0.57585 D15 2.69495 0.00001 0.00839 -0.00271 0.00565 2.70059 D16 3.10320 -0.00029 -0.00308 -0.00220 -0.00527 3.09793 D17 -1.10372 0.00002 -0.00348 0.00012 -0.00335 -1.10708 D18 1.02206 -0.00026 -0.00282 -0.00158 -0.00439 1.01767 D19 0.83632 0.00011 0.04413 0.03646 0.08056 0.91688 D20 2.94821 0.00007 0.04910 0.03763 0.08670 3.03492 D21 -1.23155 0.00059 0.04396 0.04214 0.08605 -1.14550 D22 -3.08054 -0.00001 -0.01713 0.00787 -0.00923 -3.08977 D23 -0.96865 -0.00005 -0.01216 0.00904 -0.00308 -0.97173 D24 1.13477 0.00047 -0.01730 0.01355 -0.00374 1.13104 D25 -1.24689 -0.00024 -0.01610 0.00300 -0.01309 -1.25999 D26 0.86500 -0.00028 -0.01113 0.00417 -0.00695 0.85805 D27 2.96842 0.00024 -0.01627 0.00867 -0.00760 2.96082 D28 0.64708 0.00019 -0.00023 -0.00787 -0.00850 0.63859 D29 2.77546 0.00004 -0.00184 -0.01010 -0.01232 2.76315 D30 -1.43245 0.00019 -0.00110 -0.00811 -0.00959 -1.44204 D31 -1.05606 -0.00039 0.00302 -0.00061 0.00241 -1.05366 D32 1.07232 -0.00054 0.00142 -0.00284 -0.00141 1.07090 D33 -3.13560 -0.00039 0.00216 -0.00085 0.00131 -3.13428 D34 -2.76327 0.00029 0.00195 0.00748 0.00981 -2.75346 D35 -0.63489 0.00014 0.00034 0.00525 0.00599 -0.62890 D36 1.44039 0.00028 0.00108 0.00724 0.00871 1.44910 Item Value Threshold Converged? Maximum Force 0.002850 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.040755 0.001800 NO RMS Displacement 0.015425 0.001200 NO Predicted change in Energy=-1.338969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.923266 0.861298 0.303037 2 6 0 -2.701275 0.418435 -0.478585 3 1 0 -3.201916 1.355942 -0.736056 4 1 0 -2.619529 -0.213468 -1.373445 5 1 0 -3.292650 -0.095169 0.283876 6 6 0 -0.231990 1.616020 -1.249639 7 1 0 -0.597654 2.643268 -1.340384 8 1 0 0.859559 1.641649 -1.213113 9 1 0 -0.554418 1.057445 -2.131668 10 6 0 0.512865 1.545373 1.525034 11 1 0 0.332258 1.163825 2.533245 12 1 0 1.508868 1.236594 1.180424 13 1 0 0.449743 2.636823 1.542108 14 6 0 -0.287047 -0.887817 0.282874 15 1 0 -0.637010 -1.422704 -0.602595 16 1 0 0.804787 -0.907792 0.306852 17 1 0 -0.655741 -1.415311 1.168035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.992078 0.000000 3 H 2.552769 1.093549 0.000000 4 H 2.615917 1.098525 1.791224 0.000000 5 H 2.555225 1.093096 1.776011 1.792707 0.000000 6 C 1.859642 2.850632 3.025206 3.010431 3.827202 7 H 2.445868 3.180849 2.967255 3.500001 4.171361 8 H 2.467007 3.836056 4.099365 3.946039 4.743243 9 H 2.470285 2.783884 3.007670 2.540631 3.829005 10 C 2.005918 3.951603 4.352930 4.615906 4.325944 11 H 2.577148 4.339245 4.818258 5.086472 4.447997 12 H 2.612649 4.598587 5.087104 5.066418 5.062802 13 H 2.563774 4.351248 4.490578 5.103433 4.801294 14 C 1.861340 2.848616 3.816953 2.939151 3.108366 15 H 2.473616 2.768820 3.783838 2.446803 3.098484 16 H 2.473027 3.829917 4.718667 3.877038 4.177305 17 H 2.450050 3.202841 4.217631 3.429287 3.078604 6 7 8 9 10 6 C 0.000000 7 H 1.094159 0.000000 8 H 1.092461 1.772825 0.000000 9 H 1.092676 1.772803 1.784480 0.000000 10 C 2.873780 3.263318 2.761687 3.840395 0.000000 11 H 3.851372 4.249528 3.813340 4.749624 1.093017 12 H 3.013264 3.573604 2.512905 3.906303 1.098237 13 H 3.049697 3.066894 2.957966 4.123033 1.093407 14 C 2.936125 3.898718 3.154502 3.112162 2.846618 15 H 3.133137 4.132555 3.464493 2.914795 3.828641 16 H 3.141210 4.158155 2.968660 3.414085 2.754488 17 H 3.900472 4.771541 4.160650 4.124661 3.202926 11 12 13 14 15 11 H 0.000000 12 H 1.794389 0.000000 13 H 1.779292 1.792541 0.000000 14 C 3.107562 2.923017 3.814658 0.000000 15 H 4.178887 3.854324 4.718108 1.092077 0.000000 16 H 3.077613 2.420175 3.770439 1.092281 1.780732 17 H 3.080890 3.423198 4.216849 1.094392 1.770744 16 17 16 H 0.000000 17 H 1.769846 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2668489 2.9160921 2.4644264 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.2868305233 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.953454781 A.U. after 13 cycles Convg = 0.4751D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000274274 -0.001525923 0.000774356 2 6 -0.001283804 0.000306464 -0.000694229 3 1 -0.000126721 0.000048493 0.000160302 4 1 0.000079201 0.000265672 0.000363552 5 1 -0.000005058 -0.000318657 -0.000120719 6 6 0.000281549 -0.000024883 0.001603513 7 1 0.000188651 0.000207740 -0.000472389 8 1 0.000158606 0.000099988 -0.000727335 9 1 0.000230653 -0.000023365 -0.000111292 10 6 0.001034612 0.001314063 -0.001354207 11 1 -0.000385764 -0.000406118 -0.000365290 12 1 -0.000205218 0.000398129 0.000651472 13 1 0.000000288 0.000022914 0.000396643 14 6 -0.000255704 0.000155448 0.000292494 15 1 -0.000153472 -0.000250959 -0.000344620 16 1 0.000191382 -0.000019486 -0.000137097 17 1 -0.000023475 -0.000249521 0.000084845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603513 RMS 0.000552131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001241146 RMS 0.000363649 Search for a local minimum. Step number 27 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 25 26 27 DE= -2.07D-04 DEPred=-1.34D-04 R= 1.55D+00 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.7887D+00 6.7795D-01 Trust test= 1.55D+00 RLast= 2.26D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 -1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00542 0.00900 0.00902 0.00907 Eigenvalues --- 0.03921 0.05392 0.05756 0.05870 0.05909 Eigenvalues --- 0.06010 0.06105 0.06140 0.06268 0.06390 Eigenvalues --- 0.08879 0.11225 0.12038 0.13487 0.14778 Eigenvalues --- 0.15750 0.15962 0.15999 0.16001 0.16012 Eigenvalues --- 0.16135 0.16319 0.16743 0.16843 0.18467 Eigenvalues --- 0.18984 0.22020 0.24505 0.35155 0.37187 Eigenvalues --- 0.37221 0.37227 0.37229 0.37230 0.37233 Eigenvalues --- 0.37281 0.37478 0.37532 0.37866 0.42637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-3.07543376D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66114 -0.29083 -1.13714 0.76682 Iteration 1 RMS(Cart)= 0.02125933 RMS(Int)= 0.00051420 Iteration 2 RMS(Cart)= 0.00036693 RMS(Int)= 0.00024785 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.76448 0.00124 0.02190 -0.00131 0.02059 3.78507 R2 3.51421 0.00019 0.00569 -0.00255 0.00314 3.51735 R3 3.79064 0.00036 0.00472 -0.00423 0.00049 3.79113 R4 3.51742 0.00026 -0.00206 0.00180 -0.00026 3.51716 R5 2.06651 0.00006 0.00044 -0.00073 -0.00029 2.06622 R6 2.07591 -0.00044 -0.00150 0.00025 -0.00125 2.07466 R7 2.06565 0.00007 -0.00129 0.00140 0.00012 2.06577 R8 2.06766 0.00017 0.00044 -0.00027 0.00017 2.06783 R9 2.06445 0.00014 -0.00044 0.00115 0.00071 2.06517 R10 2.06486 0.00004 -0.00181 0.00218 0.00037 2.06523 R11 2.06550 -0.00013 -0.00253 0.00230 -0.00023 2.06528 R12 2.07537 -0.00050 -0.00176 0.00080 -0.00096 2.07440 R13 2.06624 0.00003 0.00056 -0.00083 -0.00027 2.06598 R14 2.06373 0.00045 0.00138 -0.00015 0.00124 2.06496 R15 2.06411 0.00019 0.00031 0.00055 0.00085 2.06496 R16 2.06810 0.00020 0.00021 0.00005 0.00026 2.06837 A1 1.66534 0.00075 -0.00308 0.00118 -0.00132 1.66402 A2 2.83661 -0.00037 -0.00230 -0.00609 -0.00674 2.82987 A3 1.66284 -0.00034 0.00312 0.00238 0.00539 1.66824 A4 1.67508 -0.00050 -0.00809 0.00161 -0.00576 1.66932 A5 1.81859 -0.00015 -0.00692 -0.00105 -0.00812 1.81048 A6 1.65324 0.00059 0.00976 0.00260 0.01237 1.66561 A7 1.88642 0.00009 -0.00660 0.00321 -0.00344 1.88298 A8 1.96176 -0.00023 -0.00079 -0.00167 -0.00245 1.95932 A9 1.88982 0.00016 -0.00181 0.00050 -0.00126 1.88856 A10 1.91285 0.00010 0.00284 0.00030 0.00308 1.91593 A11 1.89585 -0.00003 0.00256 0.00038 0.00292 1.89878 A12 1.91578 -0.00008 0.00368 -0.00258 0.00120 1.91699 A13 1.90291 0.00065 0.00529 0.00188 0.00717 1.91008 A14 1.93159 0.00087 0.00308 0.00185 0.00492 1.93651 A15 1.93566 -0.00011 -0.00850 0.00435 -0.00414 1.93152 A16 1.89090 -0.00056 -0.00119 -0.00051 -0.00172 1.88918 A17 1.89059 -0.00030 0.00143 -0.00314 -0.00169 1.88890 A18 1.91115 -0.00057 0.00001 -0.00462 -0.00461 1.90653 A19 1.90137 -0.00124 -0.01020 -0.00159 -0.01173 1.88964 A20 1.94149 0.00107 0.00774 0.00361 0.01150 1.95299 A21 1.88452 0.00040 -0.00340 0.00306 -0.00040 1.88412 A22 1.91893 -0.00003 0.00292 -0.00323 -0.00006 1.91888 A23 1.90129 0.00016 0.00225 -0.00239 -0.00031 1.90098 A24 1.91549 -0.00037 0.00011 0.00052 0.00067 1.91616 A25 1.93854 -0.00003 -0.00373 -0.00027 -0.00401 1.93453 A26 1.93758 -0.00001 -0.00224 0.00020 -0.00205 1.93553 A27 1.90607 0.00025 0.00292 0.00152 0.00445 1.91052 A28 1.90622 -0.00005 0.00058 -0.00086 -0.00031 1.90591 A29 1.88784 -0.00012 0.00084 -0.00054 0.00031 1.88815 A30 1.88619 -0.00005 0.00188 -0.00006 0.00182 1.88800 D1 -1.13016 -0.00010 -0.02996 -0.00984 -0.03960 -1.16976 D2 0.98309 -0.00006 -0.03152 -0.00834 -0.03960 0.94349 D3 3.10235 -0.00020 -0.02840 -0.01231 -0.04051 3.06184 D4 1.14752 -0.00018 -0.07237 -0.01505 -0.08754 1.05998 D5 -3.02241 -0.00014 -0.07393 -0.01354 -0.08754 -3.10995 D6 -0.90316 -0.00028 -0.07080 -0.01751 -0.08845 -0.99161 D7 -2.96002 0.00000 -0.02255 -0.00921 -0.03188 -2.99190 D8 -0.84676 0.00004 -0.02411 -0.00771 -0.03188 -0.87865 D9 1.27250 -0.00010 -0.02098 -0.01167 -0.03280 1.23970 D10 1.40762 -0.00012 -0.00733 -0.00142 -0.00900 1.39863 D11 -2.79739 0.00012 -0.00360 0.00025 -0.00358 -2.80097 D12 -0.67264 -0.00009 -0.00728 -0.00140 -0.00890 -0.68154 D13 -1.50233 0.00016 0.00108 0.00423 0.00551 -1.49682 D14 0.57585 0.00040 0.00480 0.00590 0.01092 0.58677 D15 2.70059 0.00019 0.00113 0.00426 0.00561 2.70620 D16 3.09793 -0.00030 -0.00599 0.00123 -0.00476 3.09317 D17 -1.10708 -0.00006 -0.00227 0.00290 0.00065 -1.10642 D18 1.01767 -0.00027 -0.00594 0.00126 -0.00466 1.01301 D19 0.91688 0.00006 0.06126 0.01422 0.07555 0.99243 D20 3.03492 -0.00012 0.06360 0.01144 0.07495 3.10986 D21 -1.14550 0.00034 0.06642 0.01623 0.08255 -1.06295 D22 -3.08977 0.00013 0.01888 0.00894 0.02809 -3.06167 D23 -0.97173 -0.00005 0.02122 0.00616 0.02749 -0.94424 D24 1.13104 0.00041 0.02404 0.01095 0.03509 1.16613 D25 -1.25999 0.00000 0.01240 0.00839 0.02078 -1.23920 D26 0.85805 -0.00018 0.01474 0.00562 0.02018 0.87823 D27 2.96082 0.00027 0.01756 0.01040 0.02778 2.98860 D28 0.63859 0.00032 -0.00495 0.00052 -0.00413 0.63445 D29 2.76315 0.00023 -0.00836 -0.00063 -0.00867 2.75447 D30 -1.44204 0.00033 -0.00556 0.00038 -0.00487 -1.44691 D31 -1.05366 -0.00035 -0.00194 -0.00121 -0.00315 -1.05681 D32 1.07090 -0.00044 -0.00535 -0.00236 -0.00770 1.06321 D33 -3.13428 -0.00034 -0.00255 -0.00135 -0.00389 -3.13818 D34 -2.75346 0.00003 0.00436 -0.00346 0.00057 -2.75289 D35 -0.62890 -0.00005 0.00094 -0.00460 -0.00397 -0.63287 D36 1.44910 0.00004 0.00374 -0.00359 -0.00017 1.44893 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.081705 0.001800 NO RMS Displacement 0.021301 0.001200 NO Predicted change in Energy=-7.310490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.920234 0.855561 0.308508 2 6 0 -2.711466 0.425677 -0.477997 3 1 0 -3.216859 1.369898 -0.698303 4 1 0 -2.630415 -0.174679 -1.393589 5 1 0 -3.292161 -0.117962 0.271832 6 6 0 -0.222384 1.601692 -1.247367 7 1 0 -0.582328 2.629790 -1.351448 8 1 0 0.869754 1.623262 -1.214709 9 1 0 -0.545265 1.035999 -2.124923 10 6 0 0.512477 1.558438 1.524258 11 1 0 0.338967 1.157305 2.525963 12 1 0 1.516227 1.279830 1.178039 13 1 0 0.421566 2.647400 1.557866 14 6 0 -0.286332 -0.894168 0.282304 15 1 0 -0.642917 -1.423593 -0.604611 16 1 0 0.806133 -0.913213 0.297217 17 1 0 -0.649176 -1.426828 1.166960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.002973 0.000000 3 H 2.559824 1.093394 0.000000 4 H 2.623594 1.097864 1.792501 0.000000 5 H 2.564201 1.093157 1.777796 1.792973 0.000000 6 C 1.861304 2.858404 3.053209 2.995913 3.832585 7 H 2.453064 3.186576 2.992438 3.472965 4.186690 8 H 2.472572 3.847349 4.126897 3.939007 4.750074 9 H 2.468754 2.788779 3.046990 2.519612 3.823807 10 C 2.006177 3.960554 4.345489 4.625505 4.342138 11 H 2.567829 4.343293 4.804684 5.094536 4.460101 12 H 2.621533 4.620111 5.092237 5.091514 5.088775 13 H 2.563594 4.347032 4.467712 5.098020 4.805505 14 C 1.861201 2.863796 3.830872 2.970018 3.104451 15 H 2.470877 2.777540 3.799678 2.476372 3.080799 16 H 2.471645 3.842796 4.731609 3.900528 4.174815 17 H 2.453510 3.223461 4.230116 3.471252 3.082167 6 7 8 9 10 6 C 0.000000 7 H 1.094247 0.000000 8 H 1.092839 1.772099 0.000000 9 H 1.092871 1.771950 1.782034 0.000000 10 C 2.867716 3.258233 2.762932 3.835139 0.000000 11 H 3.840652 4.248683 3.806767 4.735749 1.092898 12 H 3.001493 3.553116 2.502223 3.901124 1.097727 13 H 3.062272 3.077698 2.989465 4.134527 1.093267 14 C 2.928019 3.895515 3.148815 3.096342 2.862835 15 H 3.121271 4.122056 3.455968 2.893178 3.841813 16 H 3.125433 4.147142 2.953586 3.390054 2.775054 17 H 3.896545 4.775248 4.157228 4.112519 3.223184 11 12 13 14 15 11 H 0.000000 12 H 1.793837 0.000000 13 H 1.778881 1.792428 0.000000 14 C 3.103796 2.962740 3.830259 0.000000 15 H 4.174401 3.892074 4.731006 1.092731 0.000000 16 H 3.077759 2.467695 3.796721 1.092732 1.781439 17 H 3.082379 3.466279 4.230678 1.094532 1.771585 16 17 16 H 0.000000 17 H 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2558171 2.8964308 2.4629694 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.9506368703 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.953574036 A.U. after 13 cycles Convg = 0.3820D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000380420 -0.000250702 -0.000188575 2 6 0.000122225 0.000282477 -0.000022644 3 1 -0.000091841 -0.000081509 0.000055060 4 1 0.000040145 0.000084941 0.000115927 5 1 0.000057710 -0.000110271 -0.000066218 6 6 -0.000107950 -0.000334795 0.000672832 7 1 -0.000032817 0.000100812 -0.000095833 8 1 -0.000087251 -0.000063710 -0.000125690 9 1 0.000095875 0.000141830 -0.000207741 10 6 -0.000075360 0.000110623 -0.000714593 11 1 0.000036459 -0.000107880 0.000054786 12 1 -0.000092254 0.000078287 0.000205193 13 1 -0.000027574 0.000015366 0.000205231 14 6 -0.000251919 0.000291582 0.000181302 15 1 0.000018723 -0.000067924 0.000002878 16 1 -0.000028463 -0.000050713 -0.000057151 17 1 0.000043871 -0.000038414 -0.000014765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714593 RMS 0.000194856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328601 RMS 0.000101373 Search for a local minimum. Step number 28 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 26 27 28 DE= -1.19D-04 DEPred=-7.31D-05 R= 1.63D+00 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.7887D+00 7.0624D-01 Trust test= 1.63D+00 RLast= 2.35D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 -1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00567 0.00897 0.00901 0.00907 Eigenvalues --- 0.03825 0.05317 0.05792 0.05845 0.05913 Eigenvalues --- 0.05934 0.06083 0.06087 0.06194 0.06389 Eigenvalues --- 0.08952 0.11305 0.11635 0.13388 0.14583 Eigenvalues --- 0.15210 0.15797 0.15964 0.16001 0.16001 Eigenvalues --- 0.16022 0.16295 0.16666 0.16898 0.17820 Eigenvalues --- 0.19174 0.22208 0.24542 0.35048 0.37187 Eigenvalues --- 0.37220 0.37227 0.37229 0.37230 0.37234 Eigenvalues --- 0.37241 0.37479 0.37541 0.37639 0.42589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.91154566D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41758 -0.61284 0.11521 0.20455 -0.12451 Iteration 1 RMS(Cart)= 0.00937312 RMS(Int)= 0.00007222 Iteration 2 RMS(Cart)= 0.00007176 RMS(Int)= 0.00001909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001909 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78507 -0.00018 0.00267 -0.00111 0.00155 3.78662 R2 3.51735 -0.00031 0.00017 -0.00138 -0.00122 3.51614 R3 3.79113 -0.00023 0.00061 -0.00216 -0.00155 3.78957 R4 3.51716 -0.00021 0.00056 -0.00248 -0.00191 3.51525 R5 2.06622 -0.00004 -0.00016 -0.00001 -0.00017 2.06605 R6 2.07466 -0.00014 -0.00047 -0.00011 -0.00058 2.07408 R7 2.06577 -0.00002 0.00014 -0.00028 -0.00014 2.06563 R8 2.06783 0.00011 0.00006 0.00038 0.00044 2.06827 R9 2.06517 -0.00009 0.00015 -0.00042 -0.00026 2.06490 R10 2.06523 0.00007 0.00039 -0.00021 0.00018 2.06541 R11 2.06528 0.00008 0.00019 0.00000 0.00020 2.06547 R12 2.07440 -0.00017 -0.00040 -0.00026 -0.00067 2.07374 R13 2.06598 0.00003 -0.00019 0.00029 0.00009 2.06607 R14 2.06496 0.00002 0.00031 0.00002 0.00033 2.06530 R15 2.06496 -0.00003 0.00024 -0.00013 0.00011 2.06507 R16 2.06837 0.00000 0.00011 0.00000 0.00010 2.06847 A1 1.66402 0.00005 0.00140 -0.00125 0.00009 1.66411 A2 2.82987 -0.00005 -0.00246 0.00081 -0.00168 2.82819 A3 1.66824 -0.00008 0.00041 -0.00016 0.00032 1.66856 A4 1.66932 -0.00002 -0.00015 -0.00023 -0.00045 1.66886 A5 1.81048 0.00008 -0.00192 0.00210 0.00018 1.81065 A6 1.66561 0.00009 0.00190 0.00012 0.00206 1.66767 A7 1.88298 0.00018 0.00078 0.00072 0.00150 1.88448 A8 1.95932 -0.00012 -0.00145 -0.00051 -0.00197 1.95735 A9 1.88856 -0.00001 -0.00024 -0.00073 -0.00097 1.88759 A10 1.91593 -0.00001 0.00072 0.00025 0.00098 1.91691 A11 1.89878 -0.00003 0.00070 0.00014 0.00085 1.89962 A12 1.91699 -0.00001 -0.00044 0.00015 -0.00031 1.91667 A13 1.91008 0.00005 0.00192 -0.00008 0.00183 1.91191 A14 1.93651 0.00004 0.00130 -0.00119 0.00010 1.93662 A15 1.93152 0.00033 0.00020 0.00122 0.00142 1.93294 A16 1.88918 -0.00004 -0.00038 0.00016 -0.00023 1.88895 A17 1.88890 -0.00019 -0.00102 -0.00034 -0.00137 1.88754 A18 1.90653 -0.00021 -0.00208 0.00024 -0.00184 1.90469 A19 1.88964 -0.00011 -0.00346 0.00020 -0.00326 1.88638 A20 1.95299 0.00024 0.00255 0.00045 0.00297 1.95596 A21 1.88412 0.00014 0.00127 -0.00007 0.00119 1.88531 A22 1.91888 -0.00012 -0.00055 -0.00044 -0.00101 1.91787 A23 1.90098 -0.00007 -0.00044 -0.00036 -0.00077 1.90021 A24 1.91616 -0.00008 0.00060 0.00020 0.00077 1.91693 A25 1.93453 0.00007 -0.00056 0.00021 -0.00035 1.93418 A26 1.93553 0.00005 -0.00021 0.00007 -0.00013 1.93539 A27 1.91052 0.00005 0.00095 0.00031 0.00126 1.91177 A28 1.90591 -0.00007 -0.00034 -0.00031 -0.00064 1.90527 A29 1.88815 -0.00006 -0.00015 -0.00009 -0.00024 1.88791 A30 1.88800 -0.00004 0.00033 -0.00022 0.00011 1.88811 D1 -1.16976 -0.00002 -0.01216 -0.00732 -0.01950 -1.18926 D2 0.94349 0.00002 -0.01162 -0.00684 -0.01849 0.92500 D3 3.06184 -0.00007 -0.01329 -0.00748 -0.02079 3.04104 D4 1.05998 -0.00002 -0.01402 -0.01122 -0.02522 1.03476 D5 -3.10995 0.00001 -0.01348 -0.01074 -0.02422 -3.13417 D6 -0.99161 -0.00008 -0.01515 -0.01138 -0.02651 -1.01812 D7 -2.99190 -0.00009 -0.01048 -0.00927 -0.01973 -3.01163 D8 -0.87865 -0.00005 -0.00994 -0.00879 -0.01872 -0.89737 D9 1.23970 -0.00015 -0.01161 -0.00943 -0.02102 1.21868 D10 1.39863 0.00002 -0.00103 0.00252 0.00148 1.40011 D11 -2.80097 0.00003 0.00051 0.00192 0.00243 -2.79854 D12 -0.68154 0.00002 -0.00110 0.00224 0.00114 -0.68040 D13 -1.49682 0.00006 0.00125 0.00264 0.00390 -1.49292 D14 0.58677 0.00007 0.00280 0.00204 0.00485 0.59162 D15 2.70620 0.00006 0.00119 0.00236 0.00355 2.70975 D16 3.09317 -0.00004 -0.00043 0.00230 0.00186 3.09503 D17 -1.10642 -0.00002 0.00111 0.00170 0.00281 -1.10361 D18 1.01301 -0.00004 -0.00050 0.00202 0.00151 1.01452 D19 0.99243 0.00001 0.01237 0.00984 0.02221 1.01464 D20 3.10986 -0.00005 0.01092 0.00971 0.02063 3.13049 D21 -1.06295 0.00008 0.01401 0.01020 0.02423 -1.03873 D22 -3.06167 0.00002 0.01077 0.00582 0.01655 -3.04513 D23 -0.94424 -0.00005 0.00931 0.00568 0.01497 -0.92927 D24 1.16613 0.00009 0.01240 0.00617 0.01857 1.18469 D25 -1.23920 0.00010 0.00899 0.00793 0.01693 -1.22227 D26 0.87823 0.00004 0.00753 0.00780 0.01535 0.89358 D27 2.98860 0.00017 0.01063 0.00829 0.01895 3.00755 D28 0.63445 0.00002 -0.00015 -0.00214 -0.00230 0.63216 D29 2.75447 0.00001 -0.00109 -0.00234 -0.00344 2.75103 D30 -1.44691 0.00002 -0.00022 -0.00236 -0.00259 -1.44950 D31 -1.05681 -0.00002 -0.00143 -0.00107 -0.00249 -1.05930 D32 1.06321 -0.00004 -0.00237 -0.00127 -0.00364 1.05957 D33 -3.13818 -0.00003 -0.00149 -0.00129 -0.00278 -3.14096 D34 -2.75289 -0.00003 -0.00147 -0.00113 -0.00258 -2.75546 D35 -0.63287 -0.00004 -0.00240 -0.00133 -0.00372 -0.63659 D36 1.44893 -0.00004 -0.00153 -0.00135 -0.00287 1.44606 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.031727 0.001800 NO RMS Displacement 0.009373 0.001200 NO Predicted change in Energy=-9.460721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.919108 0.855709 0.307873 2 6 0 -2.711828 0.428022 -0.478531 3 1 0 -3.224639 1.371832 -0.682405 4 1 0 -2.629048 -0.157986 -1.402851 5 1 0 -3.285075 -0.131731 0.265039 6 6 0 -0.219608 1.597672 -1.248484 7 1 0 -0.575244 2.627244 -1.355231 8 1 0 0.872496 1.614837 -1.216758 9 1 0 -0.543619 1.032850 -2.126306 10 6 0 0.512000 1.561673 1.522369 11 1 0 0.344703 1.147966 2.520121 12 1 0 1.517659 1.296619 1.172190 13 1 0 0.410056 2.649236 1.568787 14 6 0 -0.288746 -0.894271 0.285234 15 1 0 -0.648225 -1.425236 -0.599807 16 1 0 0.803783 -0.915079 0.296948 17 1 0 -0.649970 -1.424948 1.171812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.003795 0.000000 3 H 2.561740 1.093306 0.000000 4 H 2.622604 1.097555 1.792796 0.000000 5 H 2.564113 1.093083 1.778203 1.792462 0.000000 6 C 1.860660 2.858684 3.066213 2.985225 3.831276 7 H 2.454076 3.189071 3.007997 3.460908 4.192899 8 H 2.471966 3.847192 4.138974 3.929166 4.746748 9 H 2.469331 2.789644 3.063924 2.508086 3.819733 10 C 2.005356 3.960029 4.342757 4.623886 4.343532 11 H 2.564502 4.341960 4.800677 5.092977 4.460752 12 H 2.622837 4.622543 5.092600 5.093319 5.092088 13 H 2.563848 4.344129 4.462133 5.093847 4.804948 14 C 1.860188 2.864109 3.832887 2.978046 3.091903 15 H 2.469812 2.776280 3.803725 2.484847 3.061714 16 H 2.470660 3.842500 4.734689 3.904720 4.163342 17 H 2.453614 3.226203 4.229542 3.485804 3.072202 6 7 8 9 10 6 C 0.000000 7 H 1.094482 0.000000 8 H 1.092699 1.772031 0.000000 9 H 1.092967 1.771341 1.780833 0.000000 10 C 2.866038 3.255475 2.763259 3.834946 0.000000 11 H 3.837065 4.248873 3.802736 4.731982 1.093002 12 H 2.994728 3.540997 2.494909 3.898527 1.097374 13 H 3.072341 3.085641 3.007173 4.144383 1.093316 14 C 2.926918 3.895417 3.146440 3.097463 2.864151 15 H 3.121292 4.122934 3.454745 2.895397 3.843355 16 H 3.122436 4.144811 2.948983 3.388521 2.778686 17 H 3.896059 4.776168 4.154932 4.114567 3.223812 11 12 13 14 15 11 H 0.000000 12 H 1.792998 0.000000 13 H 1.778516 1.792664 0.000000 14 C 3.093010 2.974860 3.833050 0.000000 15 H 4.164279 3.903783 4.735407 1.092907 0.000000 16 H 3.067476 2.483400 3.804856 1.092790 1.781223 17 H 3.070374 3.479302 4.228500 1.094587 1.771620 16 17 16 H 0.000000 17 H 1.771652 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2559560 2.8964947 2.4639503 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 253.9767064975 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.953589418 A.U. after 11 cycles Convg = 0.4121D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000033099 0.000194032 -0.000068711 2 6 0.000317250 0.000187630 0.000105429 3 1 -0.000047579 -0.000086450 0.000018693 4 1 -0.000039116 0.000002485 -0.000056023 5 1 -0.000031220 -0.000055732 0.000010172 6 6 -0.000085342 -0.000162276 0.000132566 7 1 -0.000007169 -0.000021408 0.000059337 8 1 0.000026678 -0.000001242 -0.000026397 9 1 0.000002709 0.000087120 -0.000107635 10 6 -0.000359863 -0.000084164 -0.000328158 11 1 0.000083367 -0.000014197 0.000112843 12 1 0.000102303 0.000025641 0.000024550 13 1 0.000013636 -0.000046726 0.000079188 14 6 -0.000080669 -0.000002873 0.000020293 15 1 0.000048277 -0.000019890 0.000076166 16 1 -0.000020782 -0.000055724 -0.000020673 17 1 0.000044421 0.000053773 -0.000031641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359863 RMS 0.000108012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227179 RMS 0.000062391 Search for a local minimum. Step number 29 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 26 27 28 29 DE= -1.54D-05 DEPred=-9.46D-06 R= 1.63D+00 SS= 1.41D+00 RLast= 8.78D-02 DXNew= 1.7887D+00 2.6341D-01 Trust test= 1.63D+00 RLast= 8.78D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 -1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00468 0.00875 0.00901 0.00905 Eigenvalues --- 0.03678 0.05439 0.05568 0.05808 0.05913 Eigenvalues --- 0.05944 0.06072 0.06082 0.06194 0.06383 Eigenvalues --- 0.08895 0.10648 0.11738 0.13119 0.14877 Eigenvalues --- 0.15346 0.15824 0.15962 0.15996 0.16006 Eigenvalues --- 0.16064 0.16274 0.16718 0.16854 0.18206 Eigenvalues --- 0.19115 0.22134 0.24421 0.35178 0.37185 Eigenvalues --- 0.37206 0.37224 0.37228 0.37231 0.37233 Eigenvalues --- 0.37262 0.37458 0.37533 0.37806 0.42740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.10282493D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67620 -0.76677 0.07618 0.00857 0.00581 Iteration 1 RMS(Cart)= 0.00617237 RMS(Int)= 0.00003316 Iteration 2 RMS(Cart)= 0.00002807 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78662 -0.00022 -0.00125 -0.00072 -0.00197 3.78466 R2 3.51614 -0.00011 -0.00115 0.00024 -0.00091 3.51523 R3 3.78957 -0.00023 -0.00081 -0.00151 -0.00232 3.78726 R4 3.51525 0.00002 -0.00120 0.00122 0.00002 3.51527 R5 2.06605 -0.00006 -0.00008 -0.00006 -0.00014 2.06590 R6 2.07408 0.00005 -0.00032 0.00039 0.00007 2.07415 R7 2.06563 0.00005 -0.00013 0.00035 0.00022 2.06585 R8 2.06827 -0.00003 0.00030 -0.00018 0.00012 2.06839 R9 2.06490 0.00003 -0.00028 0.00041 0.00012 2.06503 R10 2.06541 0.00004 0.00008 0.00014 0.00022 2.06563 R11 2.06547 0.00010 0.00013 0.00029 0.00042 2.06590 R12 2.07374 0.00008 -0.00042 0.00056 0.00014 2.07388 R13 2.06607 -0.00004 0.00009 -0.00012 -0.00003 2.06604 R14 2.06530 -0.00007 0.00012 -0.00014 -0.00002 2.06527 R15 2.06507 -0.00002 -0.00002 0.00008 0.00006 2.06513 R16 2.06847 -0.00006 0.00005 -0.00015 -0.00010 2.06837 A1 1.66411 -0.00002 0.00046 0.00037 0.00087 1.66498 A2 2.82819 0.00001 -0.00049 -0.00007 -0.00046 2.82773 A3 1.66856 0.00000 -0.00055 0.00009 -0.00047 1.66808 A4 1.66886 0.00001 0.00038 -0.00038 0.00003 1.66890 A5 1.81065 0.00006 0.00090 0.00029 0.00119 1.81184 A6 1.66767 -0.00002 -0.00008 -0.00007 -0.00016 1.66751 A7 1.88448 0.00010 0.00155 0.00044 0.00200 1.88648 A8 1.95735 0.00004 -0.00122 0.00083 -0.00039 1.95695 A9 1.88759 0.00001 -0.00055 0.00036 -0.00020 1.88739 A10 1.91691 -0.00006 0.00037 -0.00063 -0.00026 1.91666 A11 1.89962 -0.00005 0.00029 -0.00066 -0.00037 1.89925 A12 1.91667 -0.00003 -0.00039 -0.00035 -0.00075 1.91593 A13 1.91191 -0.00012 0.00056 -0.00100 -0.00044 1.91148 A14 1.93662 0.00002 -0.00041 0.00079 0.00038 1.93699 A15 1.93294 0.00019 0.00144 0.00063 0.00207 1.93502 A16 1.88895 0.00002 0.00002 -0.00048 -0.00045 1.88850 A17 1.88754 -0.00004 -0.00079 -0.00008 -0.00088 1.88666 A18 1.90469 -0.00007 -0.00087 0.00010 -0.00078 1.90391 A19 1.88638 0.00011 -0.00123 0.00081 -0.00042 1.88596 A20 1.95596 0.00008 0.00080 0.00086 0.00165 1.95761 A21 1.88531 0.00004 0.00102 0.00024 0.00126 1.88657 A22 1.91787 -0.00010 -0.00068 -0.00047 -0.00116 1.91671 A23 1.90021 -0.00008 -0.00048 -0.00067 -0.00114 1.89907 A24 1.91693 -0.00006 0.00054 -0.00077 -0.00024 1.91669 A25 1.93418 0.00009 0.00022 0.00062 0.00084 1.93502 A26 1.93539 0.00007 0.00015 0.00043 0.00058 1.93597 A27 1.91177 -0.00006 0.00036 -0.00084 -0.00048 1.91129 A28 1.90527 -0.00007 -0.00043 -0.00010 -0.00053 1.90474 A29 1.88791 -0.00001 -0.00021 0.00009 -0.00012 1.88779 A30 1.88811 -0.00002 -0.00011 -0.00023 -0.00034 1.88777 D1 -1.18926 -0.00001 -0.00981 -0.00215 -0.01196 -1.20122 D2 0.92500 0.00000 -0.00906 -0.00212 -0.01118 0.91382 D3 3.04104 -0.00001 -0.01070 -0.00180 -0.01249 3.02855 D4 1.03476 0.00000 -0.00705 -0.00244 -0.00950 1.02526 D5 -3.13417 0.00001 -0.00630 -0.00241 -0.00873 3.14029 D6 -1.01812 0.00000 -0.00794 -0.00209 -0.01004 -1.02816 D7 -3.01163 -0.00006 -0.01070 -0.00251 -0.01321 -3.02484 D8 -0.89737 -0.00005 -0.00996 -0.00248 -0.01243 -0.90980 D9 1.21868 -0.00006 -0.01159 -0.00216 -0.01375 1.20493 D10 1.40011 0.00003 0.00213 0.00212 0.00427 1.40438 D11 -2.79854 -0.00001 0.00228 0.00138 0.00366 -2.79487 D12 -0.68040 0.00004 0.00187 0.00246 0.00434 -0.67606 D13 -1.49292 0.00002 0.00194 0.00222 0.00415 -1.48877 D14 0.59162 -0.00002 0.00208 0.00148 0.00354 0.59516 D15 2.70975 0.00003 0.00167 0.00256 0.00423 2.71398 D16 3.09503 0.00003 0.00180 0.00235 0.00415 3.09918 D17 -1.10361 -0.00001 0.00194 0.00161 0.00355 -1.10007 D18 1.01452 0.00004 0.00154 0.00269 0.00423 1.01875 D19 1.01464 -0.00001 0.00639 0.00200 0.00839 1.02303 D20 3.13049 0.00000 0.00520 0.00249 0.00770 3.13819 D21 -1.03873 0.00001 0.00705 0.00222 0.00928 -1.02944 D22 -3.04513 0.00000 0.00915 0.00180 0.01095 -3.03417 D23 -0.92927 0.00000 0.00797 0.00230 0.01026 -0.91901 D24 1.18469 0.00001 0.00982 0.00203 0.01184 1.19654 D25 -1.22227 0.00005 0.01010 0.00205 0.01214 -1.21014 D26 0.89358 0.00006 0.00891 0.00254 0.01145 0.90503 D27 3.00755 0.00007 0.01076 0.00227 0.01303 3.02058 D28 0.63216 -0.00002 -0.00105 -0.00149 -0.00249 0.62967 D29 2.75103 0.00000 -0.00134 -0.00090 -0.00219 2.74884 D30 -1.44950 -0.00002 -0.00115 -0.00145 -0.00256 -1.45206 D31 -1.05930 -0.00001 -0.00150 -0.00193 -0.00343 -1.06273 D32 1.05957 0.00001 -0.00178 -0.00134 -0.00313 1.05645 D33 -3.14096 -0.00001 -0.00160 -0.00189 -0.00349 3.13873 D34 -2.75546 -0.00003 -0.00197 -0.00155 -0.00357 -2.75904 D35 -0.63659 0.00000 -0.00226 -0.00097 -0.00327 -0.63986 D36 1.44606 -0.00003 -0.00207 -0.00152 -0.00364 1.44243 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.017957 0.001800 NO RMS Displacement 0.006173 0.001200 NO Predicted change in Energy=-3.469238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.918833 0.856800 0.306325 2 6 0 -2.710779 0.428889 -0.479072 3 1 0 -3.229860 1.371149 -0.673628 4 1 0 -2.627438 -0.148830 -1.408590 5 1 0 -3.279383 -0.140750 0.260718 6 6 0 -0.217839 1.596414 -1.249904 7 1 0 -0.569532 2.627533 -1.355418 8 1 0 0.874415 1.609735 -1.219282 9 1 0 -0.543935 1.034779 -2.129146 10 6 0 0.510970 1.562585 1.520436 11 1 0 0.348824 1.140848 2.515920 12 1 0 1.517854 1.306122 1.167159 13 1 0 0.403255 2.649140 1.576113 14 6 0 -0.290728 -0.894054 0.287931 15 1 0 -0.652321 -1.428137 -0.594353 16 1 0 0.801813 -0.916853 0.297671 17 1 0 -0.650896 -1.420960 1.177121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.002754 0.000000 3 H 2.562363 1.093230 0.000000 4 H 2.621366 1.097592 1.792602 0.000000 5 H 2.563080 1.093201 1.778002 1.792118 0.000000 6 C 1.860180 2.858679 3.074915 2.979467 3.830505 7 H 2.453344 3.191701 3.020047 3.456299 4.197449 8 H 2.471867 3.846547 4.147256 3.923183 4.744326 9 H 2.470575 2.790171 3.073413 2.502222 3.817852 10 C 2.004130 3.957647 4.341010 4.621444 4.342236 11 H 2.563191 4.340280 4.799294 5.091482 4.460080 12 H 2.623046 4.621790 5.092495 5.092623 5.092009 13 H 2.563739 4.341717 4.460282 5.091384 4.803703 14 C 1.860200 2.862712 3.833306 2.982241 3.082251 15 H 2.470463 2.774722 3.806047 2.490120 3.047945 16 H 2.471142 3.840918 4.736323 3.906526 4.154499 17 H 2.453215 3.226148 4.227552 3.494415 3.063931 6 7 8 9 10 6 C 0.000000 7 H 1.094544 0.000000 8 H 1.092765 1.771843 0.000000 9 H 1.093086 1.770925 1.780490 0.000000 10 C 2.864803 3.251482 2.764122 3.835473 0.000000 11 H 3.835372 4.247454 3.801031 4.731269 1.093225 12 H 2.989832 3.530821 2.490239 3.897464 1.097449 13 H 3.079020 3.088795 3.019368 4.151177 1.093299 14 C 2.927914 3.896139 3.146141 3.102704 2.863017 15 H 3.125128 4.127291 3.456895 2.904012 3.843176 16 H 3.122689 4.144389 2.947891 3.392542 2.779813 17 H 3.896477 4.776051 4.153845 4.119890 3.220146 11 12 13 14 15 11 H 0.000000 12 H 1.792513 0.000000 13 H 1.777961 1.792560 0.000000 14 C 3.084443 2.980735 3.833438 0.000000 15 H 4.156413 3.910083 4.738074 1.092895 0.000000 16 H 3.059405 2.492055 3.809142 1.092821 1.780905 17 H 3.058542 3.484329 4.223285 1.094536 1.771489 16 17 16 H 0.000000 17 H 1.771417 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2554539 2.8993286 2.4648446 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.0210736789 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. SCF Done: E(UB3LYP) = -500.953594386 A.U. after 9 cycles Convg = 0.4615D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007888 0.000067458 0.000022159 2 6 0.000126175 -0.000000030 0.000014272 3 1 0.000005425 -0.000016463 0.000008558 4 1 -0.000048698 -0.000005098 -0.000054473 5 1 -0.000004296 0.000001092 0.000022600 6 6 0.000002732 0.000004983 -0.000167126 7 1 0.000013763 -0.000021222 0.000076373 8 1 -0.000005660 -0.000000139 0.000032752 9 1 -0.000042623 0.000034158 0.000040985 10 6 -0.000192950 -0.000109476 0.000011843 11 1 0.000046919 0.000013793 0.000026389 12 1 0.000070414 0.000011696 -0.000038684 13 1 0.000008981 -0.000026472 -0.000017587 14 6 -0.000002655 -0.000015480 -0.000017663 15 1 0.000007123 0.000018034 0.000048529 16 1 -0.000014393 0.000005503 -0.000006684 17 1 0.000021855 0.000037663 -0.000002242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192950 RMS 0.000051124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100217 RMS 0.000032341 Search for a local minimum. Step number 30 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 26 27 28 29 30 DE= -4.97D-06 DEPred=-3.47D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 5.01D-02 DXNew= 1.7887D+00 1.5017D-01 Trust test= 1.43D+00 RLast= 5.01D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00384 0.00827 0.00901 0.00904 Eigenvalues --- 0.03697 0.05014 0.05797 0.05808 0.05911 Eigenvalues --- 0.05940 0.06066 0.06079 0.06199 0.06417 Eigenvalues --- 0.08488 0.10584 0.11688 0.13091 0.14746 Eigenvalues --- 0.15473 0.15772 0.15961 0.15989 0.16010 Eigenvalues --- 0.16044 0.16283 0.16739 0.17065 0.17315 Eigenvalues --- 0.19196 0.22170 0.24427 0.35142 0.37192 Eigenvalues --- 0.37214 0.37226 0.37229 0.37232 0.37233 Eigenvalues --- 0.37294 0.37363 0.37534 0.37988 0.42561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.64707198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37172 -0.36721 -0.07416 0.10539 -0.03574 Iteration 1 RMS(Cart)= 0.00227984 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78466 -0.00006 -0.00133 0.00018 -0.00115 3.78351 R2 3.51523 0.00001 -0.00049 0.00043 -0.00006 3.51517 R3 3.78726 -0.00010 -0.00108 -0.00023 -0.00131 3.78595 R4 3.51527 -0.00004 -0.00007 -0.00030 -0.00036 3.51491 R5 2.06590 -0.00002 -0.00004 0.00002 -0.00002 2.06588 R6 2.07415 0.00005 0.00017 -0.00004 0.00013 2.07428 R7 2.06585 0.00001 0.00012 -0.00006 0.00006 2.06591 R8 2.06839 -0.00004 0.00002 -0.00003 -0.00002 2.06837 R9 2.06503 0.00000 0.00007 -0.00011 -0.00004 2.06499 R10 2.06563 -0.00004 0.00009 -0.00022 -0.00013 2.06550 R11 2.06590 0.00001 0.00021 -0.00014 0.00007 2.06597 R12 2.07388 0.00007 0.00020 0.00000 0.00020 2.07408 R13 2.06604 -0.00002 0.00000 -0.00001 -0.00001 2.06603 R14 2.06527 -0.00005 -0.00009 -0.00003 -0.00012 2.06515 R15 2.06513 -0.00002 -0.00001 -0.00001 -0.00002 2.06512 R16 2.06837 -0.00002 -0.00006 0.00003 -0.00003 2.06834 A1 1.66498 -0.00004 -0.00003 0.00007 0.00004 1.66502 A2 2.82773 0.00003 0.00042 -0.00028 0.00009 2.82783 A3 1.66808 0.00002 -0.00020 0.00019 -0.00003 1.66805 A4 1.66890 0.00002 0.00006 0.00002 0.00008 1.66898 A5 1.81184 0.00004 0.00085 0.00028 0.00113 1.81297 A6 1.66751 -0.00005 -0.00045 -0.00001 -0.00048 1.66703 A7 1.88648 -0.00001 0.00065 -0.00028 0.00037 1.88686 A8 1.95695 0.00008 0.00018 0.00034 0.00052 1.95747 A9 1.88739 -0.00002 -0.00002 -0.00010 -0.00012 1.88727 A10 1.91666 -0.00003 -0.00026 -0.00010 -0.00035 1.91630 A11 1.89925 0.00000 -0.00029 0.00001 -0.00028 1.89898 A12 1.91593 -0.00001 -0.00026 0.00011 -0.00016 1.91577 A13 1.91148 -0.00007 -0.00054 -0.00029 -0.00083 1.91065 A14 1.93699 -0.00003 -0.00007 -0.00007 -0.00014 1.93685 A15 1.93502 -0.00001 0.00090 -0.00040 0.00050 1.93551 A16 1.88850 0.00003 -0.00011 0.00002 -0.00009 1.88840 A17 1.88666 0.00004 -0.00021 0.00033 0.00012 1.88678 A18 1.90391 0.00004 0.00002 0.00043 0.00045 1.90436 A19 1.88596 0.00009 0.00056 0.00029 0.00085 1.88681 A20 1.95761 -0.00001 0.00022 -0.00013 0.00008 1.95770 A21 1.88657 -0.00003 0.00025 -0.00017 0.00008 1.88665 A22 1.91671 -0.00002 -0.00041 0.00014 -0.00027 1.91644 A23 1.89907 -0.00002 -0.00041 0.00013 -0.00028 1.89879 A24 1.91669 -0.00001 -0.00021 -0.00025 -0.00045 1.91623 A25 1.93502 0.00002 0.00042 0.00009 0.00051 1.93554 A26 1.93597 0.00000 0.00027 -0.00015 0.00012 1.93609 A27 1.91129 -0.00004 -0.00035 -0.00019 -0.00054 1.91076 A28 1.90474 0.00000 -0.00014 0.00017 0.00002 1.90477 A29 1.88779 0.00001 -0.00002 0.00008 0.00006 1.88785 A30 1.88777 0.00001 -0.00020 0.00001 -0.00019 1.88758 D1 -1.20122 0.00000 -0.00197 -0.00075 -0.00271 -1.20393 D2 0.91382 0.00000 -0.00174 -0.00084 -0.00258 0.91124 D3 3.02855 0.00002 -0.00197 -0.00056 -0.00253 3.02602 D4 1.02526 0.00000 -0.00094 -0.00107 -0.00200 1.02325 D5 3.14029 0.00000 -0.00071 -0.00116 -0.00187 3.13842 D6 -1.02816 0.00002 -0.00094 -0.00087 -0.00182 -1.02998 D7 -3.02484 -0.00003 -0.00280 -0.00106 -0.00386 -3.02870 D8 -0.90980 -0.00003 -0.00258 -0.00115 -0.00372 -0.91353 D9 1.20493 -0.00001 -0.00280 -0.00087 -0.00367 1.20126 D10 1.40438 0.00003 0.00181 0.00174 0.00356 1.40794 D11 -2.79487 0.00000 0.00128 0.00154 0.00283 -2.79204 D12 -0.67606 0.00003 0.00186 0.00176 0.00364 -0.67242 D13 -1.48877 0.00001 0.00135 0.00202 0.00335 -1.48542 D14 0.59516 -0.00002 0.00082 0.00181 0.00262 0.59778 D15 2.71398 0.00001 0.00140 0.00204 0.00343 2.71740 D16 3.09918 0.00004 0.00169 0.00199 0.00368 3.10287 D17 -1.10007 0.00002 0.00117 0.00178 0.00295 -1.09712 D18 1.01875 0.00005 0.00175 0.00201 0.00376 1.02251 D19 1.02303 0.00000 0.00084 0.00114 0.00198 1.02501 D20 3.13819 0.00002 0.00083 0.00143 0.00226 3.14046 D21 -1.02944 -0.00002 0.00089 0.00092 0.00180 -1.02764 D22 -3.03417 -0.00002 0.00186 0.00082 0.00268 -3.03149 D23 -0.91901 0.00001 0.00186 0.00111 0.00297 -0.91604 D24 1.19654 -0.00003 0.00191 0.00060 0.00251 1.19905 D25 -1.21014 0.00002 0.00267 0.00111 0.00378 -1.20636 D26 0.90503 0.00004 0.00267 0.00140 0.00407 0.90909 D27 3.02058 0.00000 0.00272 0.00089 0.00361 3.02418 D28 0.62967 -0.00003 -0.00095 -0.00113 -0.00209 0.62758 D29 2.74884 -0.00001 -0.00067 -0.00095 -0.00162 2.74722 D30 -1.45206 -0.00003 -0.00097 -0.00116 -0.00213 -1.45419 D31 -1.06273 0.00000 -0.00098 -0.00129 -0.00227 -1.06499 D32 1.05645 0.00002 -0.00069 -0.00111 -0.00181 1.05464 D33 3.13873 0.00000 -0.00099 -0.00132 -0.00231 3.13642 D34 -2.75904 -0.00001 -0.00103 -0.00134 -0.00237 -2.76140 D35 -0.63986 0.00000 -0.00074 -0.00117 -0.00191 -0.64177 D36 1.44243 -0.00002 -0.00104 -0.00138 -0.00241 1.44001 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005787 0.001800 NO RMS Displacement 0.002280 0.001200 NO Predicted change in Energy=-6.782763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.918746 0.856876 0.305613 2 6 0 -2.709929 0.428765 -0.479865 3 1 0 -3.230574 1.370630 -0.672083 4 1 0 -2.626811 -0.146771 -1.410839 5 1 0 -3.277515 -0.143205 0.258952 6 6 0 -0.217546 1.596593 -1.250437 7 1 0 -0.566923 2.628750 -1.353372 8 1 0 0.874739 1.607412 -1.220648 9 1 0 -0.546031 1.037477 -2.130307 10 6 0 0.510336 1.562242 1.519673 11 1 0 0.350344 1.138668 2.514769 12 1 0 1.517508 1.308381 1.165009 13 1 0 0.401097 2.648526 1.577552 14 6 0 -0.291227 -0.894005 0.289289 15 1 0 -0.654035 -1.429943 -0.591291 16 1 0 0.801305 -0.917231 0.297854 17 1 0 -0.650407 -1.418755 1.180131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.002147 0.000000 3 H 2.562104 1.093219 0.000000 4 H 2.621259 1.097663 1.792428 0.000000 5 H 2.562446 1.093231 1.777843 1.792102 0.000000 6 C 1.860148 2.858247 3.076343 2.978188 3.829955 7 H 2.452661 3.193027 3.023584 3.456871 4.198885 8 H 2.471713 3.845492 4.148564 3.920993 4.742898 9 H 2.470878 2.788717 3.073138 2.499944 3.816225 10 C 2.003437 3.956391 4.339921 4.620640 4.341173 11 H 2.563273 4.340169 4.799250 5.091778 4.460187 12 H 2.622547 4.620667 5.091470 5.091939 5.091197 13 H 2.563167 4.340367 4.459026 5.090422 4.802567 14 C 1.860009 2.862070 3.833089 2.983915 3.079373 15 H 2.470637 2.773791 3.806349 2.491994 3.043231 16 H 2.471051 3.839963 4.736152 3.907073 4.151794 17 H 2.452607 3.226538 4.227129 3.498176 3.062236 6 7 8 9 10 6 C 0.000000 7 H 1.094536 0.000000 8 H 1.092745 1.771761 0.000000 9 H 1.093016 1.770936 1.780700 0.000000 10 C 2.864350 3.248432 2.764812 3.835837 0.000000 11 H 3.835227 4.245496 3.801058 4.731855 1.093265 12 H 2.987952 3.525687 2.488761 3.897524 1.097556 13 H 3.080066 3.086709 3.022942 4.152198 1.093295 14 C 2.929038 3.896685 3.145866 3.106444 2.861730 15 H 3.128084 4.130538 3.458144 2.910051 3.842538 16 H 3.123231 4.143981 2.947043 3.395904 2.779441 17 H 3.897095 4.775762 4.153010 4.123465 3.216979 11 12 13 14 15 11 H 0.000000 12 H 1.792463 0.000000 13 H 1.777813 1.792360 0.000000 14 C 3.081580 2.981428 3.832553 0.000000 15 H 4.153811 3.911343 4.738258 1.092831 0.000000 16 H 3.056926 2.493643 3.809516 1.092812 1.780861 17 H 3.053387 3.483871 4.219760 1.094519 1.771461 16 17 16 H 0.000000 17 H 1.771272 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2556803 2.9014431 2.4650277 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.0520780690 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. SCF Done: E(UB3LYP) = -500.953595474 A.U. after 8 cycles Convg = 0.6011D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000033831 0.000044963 0.000038184 2 6 -0.000003236 -0.000041926 -0.000027852 3 1 0.000013445 0.000005749 0.000009983 4 1 -0.000027041 -0.000007165 -0.000017061 5 1 -0.000006113 0.000003391 0.000017835 6 6 0.000017469 0.000048813 -0.000070087 7 1 0.000023013 -0.000006900 0.000037007 8 1 0.000009639 -0.000006367 0.000001762 9 1 -0.000032071 0.000007594 0.000031703 10 6 -0.000039445 -0.000026335 0.000037358 11 1 0.000006731 -0.000003007 -0.000005413 12 1 0.000025462 0.000004584 -0.000019321 13 1 0.000007134 -0.000012610 -0.000017702 14 6 0.000035240 -0.000040913 -0.000018686 15 1 -0.000009777 0.000005234 0.000013591 16 1 -0.000000548 0.000011014 -0.000014055 17 1 0.000013929 0.000013881 0.000002754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070087 RMS 0.000024366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047230 RMS 0.000014824 Search for a local minimum. Step number 31 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 26 27 28 29 30 31 DE= -1.09D-06 DEPred=-6.78D-07 R= 1.60D+00 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.7887D+00 5.2019D-02 Trust test= 1.60D+00 RLast= 1.73D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00338 0.00617 0.00899 0.00903 Eigenvalues --- 0.03833 0.04987 0.05683 0.05810 0.05922 Eigenvalues --- 0.05936 0.06063 0.06077 0.06208 0.06373 Eigenvalues --- 0.08541 0.10928 0.11808 0.13216 0.14422 Eigenvalues --- 0.15089 0.15773 0.15933 0.15972 0.16003 Eigenvalues --- 0.16020 0.16291 0.16423 0.16899 0.17919 Eigenvalues --- 0.19582 0.22380 0.24491 0.34931 0.37151 Eigenvalues --- 0.37201 0.37223 0.37229 0.37230 0.37234 Eigenvalues --- 0.37249 0.37335 0.37533 0.37659 0.42378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.77671793D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71763 -0.71443 -0.13779 0.16760 -0.03301 Iteration 1 RMS(Cart)= 0.00177980 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78351 0.00004 -0.00036 0.00006 -0.00030 3.78321 R2 3.51517 0.00003 0.00022 -0.00009 0.00014 3.51531 R3 3.78595 -0.00002 -0.00072 -0.00007 -0.00080 3.78515 R4 3.51491 0.00002 -0.00001 0.00007 0.00006 3.51497 R5 2.06588 0.00000 0.00000 -0.00001 -0.00001 2.06587 R6 2.07428 0.00002 0.00013 -0.00001 0.00012 2.07441 R7 2.06591 0.00001 0.00006 0.00002 0.00008 2.06599 R8 2.06837 -0.00002 -0.00007 0.00000 -0.00007 2.06830 R9 2.06499 0.00001 0.00003 0.00001 0.00005 2.06503 R10 2.06550 -0.00002 -0.00011 0.00001 -0.00010 2.06540 R11 2.06597 -0.00001 0.00002 0.00001 0.00003 2.06601 R12 2.07408 0.00003 0.00020 -0.00003 0.00017 2.07425 R13 2.06603 -0.00001 -0.00003 0.00000 -0.00003 2.06600 R14 2.06515 -0.00001 -0.00009 0.00000 -0.00009 2.06506 R15 2.06512 0.00000 0.00000 -0.00002 -0.00001 2.06510 R16 2.06834 0.00000 -0.00003 0.00000 -0.00003 2.06831 A1 1.66502 0.00000 -0.00002 0.00017 0.00014 1.66517 A2 2.82783 0.00001 0.00007 0.00010 0.00016 2.82798 A3 1.66805 0.00001 0.00011 -0.00002 0.00009 1.66814 A4 1.66898 -0.00001 -0.00007 -0.00014 -0.00021 1.66876 A5 1.81297 0.00000 0.00053 0.00001 0.00053 1.81351 A6 1.66703 -0.00002 -0.00021 -0.00013 -0.00034 1.66669 A7 1.88686 -0.00003 -0.00004 -0.00012 -0.00016 1.88670 A8 1.95747 0.00005 0.00056 0.00014 0.00069 1.95817 A9 1.88727 -0.00001 0.00000 -0.00006 -0.00006 1.88720 A10 1.91630 -0.00001 -0.00029 0.00007 -0.00021 1.91609 A11 1.89898 0.00001 -0.00022 0.00000 -0.00021 1.89877 A12 1.91577 -0.00001 -0.00003 -0.00004 -0.00007 1.91570 A13 1.91065 -0.00001 -0.00061 0.00012 -0.00048 1.91016 A14 1.93685 0.00000 0.00005 -0.00003 0.00002 1.93687 A15 1.93551 -0.00004 0.00003 -0.00003 0.00000 1.93551 A16 1.88840 0.00000 -0.00009 0.00000 -0.00009 1.88831 A17 1.88678 0.00003 0.00021 0.00003 0.00024 1.88702 A18 1.90436 0.00002 0.00041 -0.00009 0.00032 1.90469 A19 1.88681 0.00001 0.00066 -0.00015 0.00050 1.88731 A20 1.95770 0.00000 0.00005 0.00005 0.00009 1.95779 A21 1.88665 -0.00002 -0.00011 0.00004 -0.00008 1.88657 A22 1.91644 0.00000 -0.00006 -0.00002 -0.00008 1.91636 A23 1.89879 0.00001 -0.00011 0.00006 -0.00005 1.89875 A24 1.91623 0.00000 -0.00041 0.00003 -0.00038 1.91585 A25 1.93554 0.00000 0.00029 0.00005 0.00033 1.93587 A26 1.93609 -0.00001 0.00004 -0.00010 -0.00006 1.93603 A27 1.91076 -0.00002 -0.00041 0.00000 -0.00041 1.91034 A28 1.90477 0.00001 0.00009 0.00004 0.00013 1.90489 A29 1.88785 0.00001 0.00008 0.00000 0.00008 1.88793 A30 1.88758 0.00001 -0.00009 0.00001 -0.00008 1.88750 D1 -1.20393 0.00000 -0.00067 0.00024 -0.00043 -1.20436 D2 0.91124 0.00000 -0.00070 0.00034 -0.00037 0.91087 D3 3.02602 0.00001 -0.00039 0.00033 -0.00006 3.02596 D4 1.02325 0.00000 -0.00096 0.00061 -0.00035 1.02290 D5 3.13842 0.00000 -0.00100 0.00071 -0.00029 3.13814 D6 -1.02998 0.00001 -0.00069 0.00070 0.00002 -1.02996 D7 -3.02870 0.00000 -0.00121 0.00021 -0.00100 -3.02970 D8 -0.91353 0.00000 -0.00124 0.00031 -0.00094 -0.91446 D9 1.20126 0.00001 -0.00093 0.00030 -0.00063 1.20063 D10 1.40794 0.00002 0.00207 0.00193 0.00400 1.41194 D11 -2.79204 0.00001 0.00160 0.00199 0.00359 -2.78846 D12 -0.67242 0.00001 0.00218 0.00184 0.00401 -0.66841 D13 -1.48542 0.00001 0.00208 0.00178 0.00386 -1.48156 D14 0.59778 0.00000 0.00160 0.00184 0.00344 0.60122 D15 2.71740 0.00001 0.00218 0.00168 0.00387 2.72127 D16 3.10287 0.00003 0.00225 0.00195 0.00420 3.10707 D17 -1.09712 0.00002 0.00177 0.00202 0.00379 -1.09333 D18 1.02251 0.00002 0.00235 0.00186 0.00421 1.02672 D19 1.02501 0.00000 0.00095 -0.00027 0.00068 1.02569 D20 3.14046 0.00001 0.00135 -0.00037 0.00098 3.14143 D21 -1.02764 -0.00001 0.00079 -0.00028 0.00051 -1.02713 D22 -3.03149 0.00000 0.00066 0.00014 0.00080 -3.03069 D23 -0.91604 0.00001 0.00106 0.00004 0.00110 -0.91494 D24 1.19905 -0.00001 0.00050 0.00013 0.00063 1.19968 D25 -1.20636 0.00000 0.00116 0.00011 0.00127 -1.20508 D26 0.90909 0.00001 0.00156 0.00002 0.00157 0.91066 D27 3.02418 -0.00001 0.00100 0.00010 0.00110 3.02528 D28 0.62758 -0.00001 -0.00133 -0.00119 -0.00253 0.62505 D29 2.74722 -0.00001 -0.00100 -0.00118 -0.00218 2.74503 D30 -1.45419 -0.00001 -0.00135 -0.00122 -0.00258 -1.45677 D31 -1.06499 -0.00002 -0.00141 -0.00137 -0.00277 -1.06777 D32 1.05464 -0.00001 -0.00107 -0.00135 -0.00242 1.05222 D33 3.13642 -0.00002 -0.00142 -0.00140 -0.00282 3.13360 D34 -2.76140 0.00000 -0.00134 -0.00119 -0.00253 -2.76393 D35 -0.64177 0.00000 -0.00101 -0.00118 -0.00218 -0.64395 D36 1.44001 0.00000 -0.00136 -0.00122 -0.00258 1.43743 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005901 0.001800 NO RMS Displacement 0.001780 0.001200 NO Predicted change in Energy=-3.221767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.918876 0.856778 0.305276 2 6 0 -2.709647 0.428348 -0.480566 3 1 0 -3.230525 1.370174 -0.672310 4 1 0 -2.626936 -0.146790 -1.411900 5 1 0 -3.277191 -0.143922 0.258115 6 6 0 -0.217276 1.596926 -1.250474 7 1 0 -0.563800 2.630263 -1.350790 8 1 0 0.875092 1.604660 -1.221873 9 1 0 -0.548604 1.040350 -2.130824 10 6 0 0.509692 1.562046 1.519303 11 1 0 0.350573 1.137970 2.514344 12 1 0 1.517088 1.309322 1.164180 13 1 0 0.399847 2.648224 1.577740 14 6 0 -0.291148 -0.894071 0.289917 15 1 0 -0.655484 -1.431457 -0.589086 16 1 0 0.801393 -0.917082 0.296643 17 1 0 -0.648611 -1.417331 1.182307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.001989 0.000000 3 H 2.561830 1.093214 0.000000 4 H 2.621700 1.097728 1.792343 0.000000 5 H 2.562280 1.093275 1.777739 1.792147 0.000000 6 C 1.860220 2.858364 3.076583 2.978769 3.830075 7 H 2.452321 3.195368 3.026480 3.460099 4.200853 8 H 2.471807 3.844944 4.148867 3.920189 4.742295 9 H 2.470907 2.787114 3.070627 2.499123 3.815065 10 C 2.003015 3.955868 4.339263 4.620661 4.340669 11 H 2.563309 4.340276 4.799266 5.092304 4.460324 12 H 2.622296 4.620238 5.090799 5.092091 5.090972 13 H 2.562708 4.339749 4.458221 5.090330 4.801885 14 C 1.860040 2.862093 3.833096 2.985049 3.078992 15 H 2.470886 2.773128 3.806166 2.492793 3.041192 16 H 2.471028 3.839484 4.735692 3.907162 4.151399 17 H 2.452305 3.227933 4.228010 3.501137 3.063517 6 7 8 9 10 6 C 0.000000 7 H 1.094499 0.000000 8 H 1.092769 1.771691 0.000000 9 H 1.092964 1.771018 1.780883 0.000000 10 C 2.863802 3.245136 2.765751 3.836089 0.000000 11 H 3.834964 4.242910 3.801611 4.732403 1.093283 12 H 2.986853 3.521372 2.488501 3.898267 1.097647 13 H 3.079750 3.083054 3.025346 4.151898 1.093280 14 C 2.929732 3.897075 3.144723 3.109382 2.860987 15 H 3.130585 4.133542 3.458481 2.915169 3.842395 16 H 3.122738 4.142638 2.944573 3.398033 2.779580 17 H 3.897463 4.775646 4.151408 4.126383 3.214330 11 12 13 14 15 11 H 0.000000 12 H 1.792502 0.000000 13 H 1.777786 1.792182 0.000000 14 C 3.080434 2.981442 3.831946 0.000000 15 H 4.152756 3.912273 4.738423 1.092781 0.000000 16 H 3.056906 2.494337 3.809705 1.092804 1.780895 17 H 3.049959 3.482129 4.217151 1.094505 1.771463 16 17 16 H 0.000000 17 H 1.771204 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2555885 2.9023686 2.4649714 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.0611215188 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. SCF Done: E(UB3LYP) = -500.953596096 A.U. after 8 cycles Convg = 0.3148D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000023 -0.000008994 0.000006240 2 6 -0.000087133 -0.000054783 -0.000035700 3 1 0.000007043 0.000016301 0.000006967 4 1 0.000005622 0.000002569 0.000021744 5 1 0.000007901 0.000009787 0.000002835 6 6 0.000012693 0.000028917 0.000007406 7 1 0.000016749 0.000016173 0.000004406 8 1 -0.000003602 -0.000019839 -0.000006696 9 1 -0.000015416 0.000009342 0.000009388 10 6 0.000050523 0.000013576 0.000041038 11 1 -0.000008099 -0.000006724 -0.000021515 12 1 -0.000021075 -0.000005438 -0.000002521 13 1 0.000000049 0.000004036 -0.000003580 14 6 0.000030265 -0.000004529 -0.000004323 15 1 -0.000015366 -0.000003573 -0.000010115 16 1 0.000008748 0.000009836 -0.000020781 17 1 0.000011122 -0.000006654 0.000005207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087133 RMS 0.000021290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069498 RMS 0.000013466 Search for a local minimum. Step number 32 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 26 27 28 29 30 31 32 DE= -6.22D-07 DEPred=-3.22D-07 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.44D-02 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00187 0.00444 0.00899 0.00904 Eigenvalues --- 0.03762 0.05491 0.05794 0.05860 0.05922 Eigenvalues --- 0.05953 0.06063 0.06092 0.06212 0.06424 Eigenvalues --- 0.08837 0.10931 0.11875 0.13123 0.14827 Eigenvalues --- 0.15530 0.15823 0.15963 0.15995 0.16019 Eigenvalues --- 0.16112 0.16280 0.16836 0.17165 0.18693 Eigenvalues --- 0.20185 0.21895 0.24492 0.35457 0.37197 Eigenvalues --- 0.37209 0.37228 0.37230 0.37233 0.37238 Eigenvalues --- 0.37293 0.37464 0.37535 0.38537 0.43032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.74552688D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.65453 -1.94229 0.21251 0.13432 -0.05907 Iteration 1 RMS(Cart)= 0.00340918 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78321 0.00007 0.00008 0.00019 0.00026 3.78348 R2 3.51531 0.00001 0.00024 -0.00002 0.00022 3.51552 R3 3.78515 0.00002 -0.00086 -0.00009 -0.00095 3.78420 R4 3.51497 0.00001 0.00009 -0.00003 0.00006 3.51503 R5 2.06587 0.00001 -0.00001 0.00002 0.00001 2.06588 R6 2.07441 -0.00002 0.00013 -0.00005 0.00008 2.07448 R7 2.06599 -0.00001 0.00010 -0.00004 0.00005 2.06604 R8 2.06830 0.00001 -0.00009 0.00002 -0.00007 2.06823 R9 2.06503 0.00000 0.00006 -0.00001 0.00005 2.06509 R10 2.06540 -0.00001 -0.00013 -0.00001 -0.00014 2.06526 R11 2.06601 -0.00002 0.00002 -0.00002 -0.00001 2.06600 R12 2.07425 -0.00002 0.00018 -0.00004 0.00013 2.07439 R13 2.06600 0.00001 -0.00004 0.00002 -0.00002 2.06598 R14 2.06506 0.00001 -0.00010 0.00000 -0.00010 2.06496 R15 2.06510 0.00001 -0.00002 0.00002 0.00000 2.06510 R16 2.06831 0.00001 -0.00002 0.00000 -0.00002 2.06829 A1 1.66517 0.00002 0.00016 0.00024 0.00040 1.66557 A2 2.82798 -0.00001 0.00016 -0.00027 -0.00010 2.82788 A3 1.66814 0.00001 0.00022 0.00015 0.00037 1.66852 A4 1.66876 -0.00001 -0.00041 0.00006 -0.00035 1.66841 A5 1.81351 -0.00002 0.00048 -0.00017 0.00031 1.81381 A6 1.66669 0.00000 -0.00030 -0.00008 -0.00037 1.66631 A7 1.88670 -0.00002 -0.00043 0.00002 -0.00041 1.88629 A8 1.95817 -0.00001 0.00091 -0.00010 0.00081 1.95898 A9 1.88720 0.00000 -0.00011 -0.00004 -0.00016 1.88705 A10 1.91609 0.00001 -0.00017 0.00007 -0.00011 1.91598 A11 1.89877 0.00001 -0.00020 0.00002 -0.00018 1.89859 A12 1.91570 0.00001 -0.00003 0.00005 0.00001 1.91571 A13 1.91016 0.00002 -0.00042 0.00009 -0.00033 1.90983 A14 1.93687 -0.00001 0.00005 -0.00024 -0.00019 1.93667 A15 1.93551 -0.00001 -0.00021 0.00021 0.00000 1.93551 A16 1.88831 0.00000 -0.00011 0.00001 -0.00010 1.88821 A17 1.88702 0.00000 0.00035 -0.00001 0.00034 1.88735 A18 1.90469 0.00000 0.00036 -0.00006 0.00029 1.90498 A19 1.88731 -0.00002 0.00043 0.00002 0.00045 1.88776 A20 1.95779 -0.00001 0.00018 -0.00006 0.00012 1.95791 A21 1.88657 0.00000 -0.00018 0.00006 -0.00012 1.88646 A22 1.91636 0.00001 -0.00003 -0.00003 -0.00006 1.91630 A23 1.89875 0.00001 0.00004 -0.00005 -0.00001 1.89874 A24 1.91585 0.00001 -0.00044 0.00006 -0.00038 1.91547 A25 1.93587 -0.00001 0.00032 0.00006 0.00038 1.93625 A26 1.93603 -0.00001 -0.00018 -0.00007 -0.00025 1.93578 A27 1.91034 0.00001 -0.00041 0.00005 -0.00036 1.90998 A28 1.90489 0.00001 0.00021 -0.00005 0.00016 1.90506 A29 1.88793 0.00000 0.00012 0.00002 0.00013 1.88807 A30 1.88750 0.00000 -0.00004 -0.00002 -0.00006 1.88744 D1 -1.20436 0.00000 -0.00018 0.00043 0.00025 -1.20412 D2 0.91087 0.00000 -0.00012 0.00046 0.00035 0.91122 D3 3.02596 0.00000 0.00034 0.00043 0.00077 3.02673 D4 1.02290 0.00000 -0.00078 0.00094 0.00016 1.02306 D5 3.13814 0.00000 -0.00071 0.00097 0.00026 3.13839 D6 -1.02996 0.00000 -0.00026 0.00094 0.00068 -1.02928 D7 -3.02970 0.00001 -0.00072 0.00056 -0.00016 -3.02986 D8 -0.91446 0.00001 -0.00065 0.00059 -0.00006 -0.91452 D9 1.20063 0.00001 -0.00019 0.00056 0.00036 1.20099 D10 1.41194 0.00001 0.00536 0.00254 0.00790 1.41984 D11 -2.78846 0.00001 0.00499 0.00246 0.00745 -2.78101 D12 -0.66841 0.00000 0.00533 0.00237 0.00769 -0.66072 D13 -1.48156 0.00001 0.00534 0.00265 0.00799 -1.47357 D14 0.60122 0.00002 0.00496 0.00258 0.00754 0.60877 D15 2.72127 0.00001 0.00530 0.00248 0.00778 2.72905 D16 3.10707 0.00002 0.00569 0.00274 0.00843 3.11549 D17 -1.09333 0.00002 0.00532 0.00266 0.00798 -1.08535 D18 1.02672 0.00001 0.00566 0.00257 0.00822 1.03494 D19 1.02569 0.00000 0.00124 -0.00047 0.00077 1.02645 D20 3.14143 0.00000 0.00160 -0.00053 0.00107 -3.14068 D21 -1.02713 0.00000 0.00105 -0.00046 0.00059 -1.02654 D22 -3.03069 0.00001 0.00071 0.00006 0.00077 -3.02992 D23 -0.91494 0.00000 0.00108 0.00000 0.00107 -0.91387 D24 1.19968 0.00001 0.00052 0.00007 0.00059 1.20027 D25 -1.20508 -0.00001 0.00111 -0.00012 0.00099 -1.20410 D26 0.91066 -0.00001 0.00147 -0.00018 0.00129 0.91196 D27 3.02528 -0.00001 0.00092 -0.00011 0.00081 3.02610 D28 0.62505 0.00000 -0.00353 -0.00138 -0.00491 0.62014 D29 2.74503 0.00000 -0.00318 -0.00144 -0.00462 2.74042 D30 -1.45677 0.00000 -0.00361 -0.00147 -0.00508 -1.46185 D31 -1.06777 -0.00002 -0.00382 -0.00164 -0.00546 -1.07323 D32 1.05222 -0.00002 -0.00347 -0.00170 -0.00517 1.04705 D33 3.13360 -0.00002 -0.00390 -0.00173 -0.00563 3.12797 D34 -2.76393 0.00000 -0.00339 -0.00166 -0.00504 -2.76898 D35 -0.64395 -0.00001 -0.00303 -0.00172 -0.00475 -0.64870 D36 1.43743 0.00000 -0.00346 -0.00175 -0.00521 1.43222 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012796 0.001800 NO RMS Displacement 0.003409 0.001200 NO Predicted change in Energy=-4.327848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.919166 0.856504 0.304839 2 6 0 -2.709725 0.427576 -0.481570 3 1 0 -3.230393 1.369501 -0.673417 4 1 0 -2.627490 -0.147768 -1.412867 5 1 0 -3.277458 -0.144283 0.257327 6 6 0 -0.216708 1.597227 -1.250387 7 1 0 -0.557029 2.633011 -1.346181 8 1 0 0.875772 1.598203 -1.224146 9 1 0 -0.553617 1.045548 -2.131608 10 6 0 0.508364 1.562032 1.519107 11 1 0 0.349880 1.137503 2.514054 12 1 0 1.516122 1.310624 1.163853 13 1 0 0.397662 2.648090 1.577938 14 6 0 -0.290557 -0.894072 0.290408 15 1 0 -0.658088 -1.433763 -0.585781 16 1 0 0.802022 -0.916217 0.292867 17 1 0 -0.644006 -1.415306 1.185563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.002129 0.000000 3 H 2.561625 1.093218 0.000000 4 H 2.622489 1.097769 1.792312 0.000000 5 H 2.562298 1.093303 1.777651 1.792210 0.000000 6 C 1.860334 2.859072 3.076857 2.980482 3.830697 7 H 2.452139 3.200874 3.032482 3.467562 4.205393 8 H 2.471784 3.844161 4.149241 3.918785 4.741343 9 H 2.470959 2.784478 3.065355 2.498308 3.813400 10 C 2.002513 3.955477 4.338495 4.620981 4.340051 11 H 2.563215 4.340385 4.799183 5.092874 4.460199 12 H 2.621976 4.620062 5.090033 5.092731 5.090869 13 H 2.562147 4.339137 4.457149 5.090509 4.800819 14 C 1.860074 2.862704 3.833453 2.986532 3.079749 15 H 2.471172 2.772121 3.805617 2.493271 3.038863 16 H 2.470865 3.838997 4.734827 3.906609 4.152024 17 H 2.452041 3.231522 4.230881 3.506094 3.067929 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 H 1.092796 1.771620 0.000000 9 H 1.092890 1.771142 1.781030 0.000000 10 C 2.863052 3.239126 2.767984 3.836962 0.000000 11 H 3.834499 4.237977 3.803018 4.733597 1.093280 12 H 2.985531 3.513820 2.489034 3.900532 1.097718 13 H 3.079154 3.076059 3.030269 4.151362 1.093270 14 C 2.930199 3.897402 3.140960 3.114079 2.860143 15 H 3.134233 4.138487 3.457320 2.923607 3.842649 16 H 3.120391 4.138903 2.937529 3.400641 2.780578 17 H 3.897664 4.775579 4.147006 4.131294 3.209945 11 12 13 14 15 11 H 0.000000 12 H 1.792521 0.000000 13 H 1.777771 1.791992 0.000000 14 C 3.079295 2.981221 3.831226 0.000000 15 H 4.151673 3.914086 4.738968 1.092727 0.000000 16 H 3.058737 2.495472 3.810407 1.092806 1.780954 17 H 3.044591 3.478120 4.213101 1.094492 1.771495 16 17 16 H 0.000000 17 H 1.771156 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2551655 2.9028465 2.4649741 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.0638909768 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. SCF Done: E(UB3LYP) = -500.953596965 A.U. after 8 cycles Convg = 0.4390D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000020661 -0.000047572 -0.000035974 2 6 -0.000145465 -0.000045422 -0.000026929 3 1 -0.000001549 0.000017625 0.000000994 4 1 0.000042284 0.000009282 0.000049817 5 1 0.000017296 0.000010039 -0.000009065 6 6 -0.000006597 -0.000005234 0.000099555 7 1 0.000008271 0.000036505 -0.000024958 8 1 -0.000008951 -0.000028223 -0.000012671 9 1 0.000002314 0.000011824 -0.000020061 10 6 0.000124476 0.000052405 0.000017831 11 1 -0.000021025 -0.000012439 -0.000025133 12 1 -0.000050902 -0.000016310 0.000013507 13 1 -0.000005686 0.000016571 0.000013641 14 6 0.000012878 0.000035954 0.000012717 15 1 -0.000014952 -0.000013075 -0.000032071 16 1 0.000017594 0.000005089 -0.000025943 17 1 0.000009354 -0.000027021 0.000004744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145465 RMS 0.000038319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076847 RMS 0.000023482 Search for a local minimum. Step number 33 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 26 27 28 29 30 31 32 33 DE= -8.69D-07 DEPred=-4.33D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 2.84D-02 DXMaxT set to 1.06D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00148 0.00391 0.00899 0.00903 Eigenvalues --- 0.03771 0.05286 0.05802 0.05882 0.05905 Eigenvalues --- 0.06020 0.06063 0.06125 0.06207 0.06648 Eigenvalues --- 0.08698 0.10374 0.11748 0.13100 0.14789 Eigenvalues --- 0.15573 0.15782 0.15966 0.15991 0.16018 Eigenvalues --- 0.16113 0.16275 0.16768 0.17132 0.19417 Eigenvalues --- 0.20982 0.22368 0.25443 0.35565 0.37197 Eigenvalues --- 0.37208 0.37229 0.37230 0.37233 0.37246 Eigenvalues --- 0.37301 0.37384 0.37535 0.40263 0.45023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.12448304D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.66276 -4.69867 1.72320 0.39622 -0.08351 Iteration 1 RMS(Cart)= 0.00620277 RMS(Int)= 0.00003531 Iteration 2 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78348 0.00008 0.00150 -0.00010 0.00141 3.78488 R2 3.51552 -0.00003 0.00024 -0.00020 0.00004 3.51556 R3 3.78420 0.00006 -0.00069 0.00019 -0.00050 3.78370 R4 3.51503 0.00000 0.00016 -0.00011 0.00005 3.51508 R5 2.06588 0.00002 0.00003 -0.00001 0.00002 2.06590 R6 2.07448 -0.00004 -0.00009 0.00001 -0.00008 2.07440 R7 2.06604 -0.00002 -0.00003 0.00001 -0.00002 2.06602 R8 2.06823 0.00003 -0.00004 0.00003 -0.00001 2.06822 R9 2.06509 -0.00001 0.00006 0.00004 0.00010 2.06518 R10 2.06526 0.00001 -0.00012 0.00001 -0.00010 2.06516 R11 2.06600 -0.00002 -0.00007 0.00003 -0.00004 2.06596 R12 2.07439 -0.00005 -0.00004 0.00003 -0.00002 2.07437 R13 2.06598 0.00002 0.00000 0.00000 0.00000 2.06599 R14 2.06496 0.00003 -0.00004 0.00002 -0.00003 2.06493 R15 2.06510 0.00002 0.00005 0.00002 0.00007 2.06517 R16 2.06829 0.00002 -0.00001 0.00002 0.00001 2.06830 A1 1.66557 0.00003 0.00084 0.00014 0.00098 1.66655 A2 2.82788 -0.00001 -0.00066 0.00067 0.00001 2.82789 A3 1.66852 0.00000 0.00077 -0.00020 0.00057 1.66908 A4 1.66841 -0.00002 -0.00051 -0.00035 -0.00086 1.66755 A5 1.81381 -0.00003 -0.00053 -0.00006 -0.00059 1.81322 A6 1.66631 0.00002 -0.00016 -0.00039 -0.00055 1.66576 A7 1.88629 0.00001 -0.00073 0.00022 -0.00051 1.88578 A8 1.95898 -0.00007 0.00056 -0.00048 0.00007 1.95905 A9 1.88705 0.00000 -0.00027 0.00004 -0.00023 1.88682 A10 1.91598 0.00003 0.00024 0.00005 0.00029 1.91628 A11 1.89859 0.00001 0.00001 0.00011 0.00012 1.89870 A12 1.91571 0.00002 0.00016 0.00007 0.00024 1.91595 A13 1.90983 0.00005 0.00033 0.00003 0.00036 1.91019 A14 1.93667 -0.00002 -0.00046 -0.00024 -0.00070 1.93597 A15 1.93551 0.00002 0.00002 0.00025 0.00027 1.93578 A16 1.88821 -0.00001 -0.00008 -0.00003 -0.00011 1.88810 A17 1.88735 -0.00003 0.00030 0.00000 0.00030 1.88765 A18 1.90498 -0.00002 -0.00008 -0.00001 -0.00010 1.90488 A19 1.88776 -0.00005 -0.00012 -0.00012 -0.00025 1.88751 A20 1.95791 -0.00001 0.00024 -0.00010 0.00014 1.95805 A21 1.88646 0.00002 -0.00007 0.00011 0.00004 1.88649 A22 1.91630 0.00002 0.00000 0.00002 0.00001 1.91631 A23 1.89874 0.00001 0.00007 -0.00001 0.00006 1.89879 A24 1.91547 0.00002 -0.00012 0.00011 0.00000 1.91547 A25 1.93625 -0.00001 0.00025 0.00009 0.00034 1.93659 A26 1.93578 -0.00001 -0.00054 -0.00009 -0.00064 1.93514 A27 1.90998 0.00003 0.00000 0.00012 0.00012 1.91010 A28 1.90506 0.00000 0.00012 -0.00009 0.00002 1.90508 A29 1.88807 -0.00001 0.00016 0.00001 0.00017 1.88823 A30 1.88744 0.00000 0.00003 -0.00003 0.00000 1.88744 D1 -1.20412 0.00000 0.00139 0.00062 0.00201 -1.20210 D2 0.91122 0.00000 0.00154 0.00054 0.00208 0.91330 D3 3.02673 -0.00001 0.00192 0.00035 0.00227 3.02900 D4 1.02306 0.00000 0.00097 0.00142 0.00239 1.02545 D5 3.13839 0.00000 0.00113 0.00133 0.00246 3.14085 D6 -1.02928 -0.00001 0.00150 0.00115 0.00265 -1.02663 D7 -3.02986 0.00003 0.00172 0.00069 0.00241 -3.02745 D8 -0.91452 0.00002 0.00188 0.00061 0.00248 -0.91204 D9 1.20099 0.00001 0.00225 0.00042 0.00267 1.20366 D10 1.41984 0.00000 0.01213 0.00235 0.01448 1.43432 D11 -2.78101 0.00002 0.01196 0.00218 0.01413 -2.76687 D12 -0.66072 -0.00001 0.01155 0.00217 0.01372 -0.64700 D13 -1.47357 0.00001 0.01272 0.00166 0.01438 -1.45920 D14 0.60877 0.00003 0.01254 0.00149 0.01403 0.62280 D15 2.72905 0.00000 0.01213 0.00148 0.01361 2.74267 D16 3.11549 0.00001 0.01308 0.00216 0.01525 3.13074 D17 -1.08535 0.00002 0.01291 0.00199 0.01490 -1.07045 D18 1.03494 0.00000 0.01250 0.00198 0.01448 1.04942 D19 1.02645 0.00000 0.00074 -0.00092 -0.00018 1.02627 D20 -3.14068 -0.00001 0.00080 -0.00105 -0.00025 -3.14093 D21 -1.02654 0.00001 0.00076 -0.00090 -0.00014 -1.02668 D22 -3.02992 0.00001 0.00049 -0.00006 0.00043 -3.02950 D23 -0.91387 0.00000 0.00055 -0.00019 0.00036 -0.91350 D24 1.20027 0.00002 0.00051 -0.00004 0.00047 1.20074 D25 -1.20410 -0.00002 -0.00013 -0.00022 -0.00035 -1.20444 D26 0.91196 -0.00003 -0.00007 -0.00034 -0.00041 0.91155 D27 3.02610 -0.00001 -0.00011 -0.00019 -0.00030 3.02580 D28 0.62014 0.00001 -0.00748 -0.00106 -0.00854 0.61160 D29 2.74042 0.00000 -0.00753 -0.00118 -0.00871 2.73171 D30 -1.46185 0.00001 -0.00782 -0.00120 -0.00902 -1.47087 D31 -1.07323 -0.00002 -0.00848 -0.00114 -0.00962 -1.08285 D32 1.04705 -0.00003 -0.00853 -0.00127 -0.00980 1.03725 D33 3.12797 -0.00002 -0.00883 -0.00128 -0.01011 3.11786 D34 -2.76898 0.00001 -0.00784 -0.00067 -0.00851 -2.77749 D35 -0.64870 -0.00001 -0.00789 -0.00079 -0.00869 -0.65739 D36 1.43222 0.00000 -0.00819 -0.00081 -0.00900 1.42322 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.024467 0.001800 NO RMS Displacement 0.006203 0.001200 NO Predicted change in Energy=-1.588131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.920116 0.856278 0.304518 2 6 0 -2.710760 0.426048 -0.482884 3 1 0 -3.230610 1.368003 -0.676858 4 1 0 -2.627938 -0.151202 -1.412899 5 1 0 -3.279171 -0.143961 0.256904 6 6 0 -0.215816 1.597430 -1.249696 7 1 0 -0.544082 2.637713 -1.338508 8 1 0 0.876740 1.585350 -1.227503 9 1 0 -0.562330 1.054479 -2.132544 10 6 0 0.506311 1.562526 1.519229 11 1 0 0.347453 1.137756 2.513992 12 1 0 1.514413 1.311738 1.164545 13 1 0 0.394950 2.648517 1.578102 14 6 0 -0.289333 -0.893545 0.290421 15 1 0 -0.662619 -1.436570 -0.581246 16 1 0 0.803307 -0.913581 0.284462 17 1 0 -0.634813 -1.412568 1.189966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.002874 0.000000 3 H 2.561902 1.093228 0.000000 4 H 2.623202 1.097727 1.792471 0.000000 5 H 2.562788 1.093292 1.777725 1.792316 0.000000 6 C 1.860356 2.860922 3.077298 2.983736 3.832287 7 H 2.452437 3.212172 3.044237 3.482246 4.214708 8 H 2.471301 3.842992 4.149792 3.915705 4.739786 9 H 2.471147 2.780657 3.055657 2.497657 3.811423 10 C 2.002250 3.955955 4.338804 4.621445 4.339981 11 H 2.562759 4.340560 4.799695 5.092626 4.459781 12 H 2.621836 4.620666 5.090106 5.093376 5.091298 13 H 2.561940 4.339638 4.457493 5.091401 4.800277 14 C 1.860098 2.864024 3.834232 2.986878 3.082552 15 H 2.471444 2.770182 3.803860 2.491244 3.036392 16 H 2.470423 3.838241 4.733102 3.903293 4.154479 17 H 2.452158 3.238594 4.237307 3.512620 3.077758 6 7 8 9 10 6 C 0.000000 7 H 1.094456 0.000000 8 H 1.092848 1.771588 0.000000 9 H 1.092835 1.771287 1.780967 0.000000 10 C 2.861753 3.228934 2.771692 3.838691 0.000000 11 H 3.833264 4.229239 3.805163 4.735497 1.093260 12 H 2.983935 3.501554 2.490659 3.905104 1.097710 13 H 3.078028 3.064067 3.038727 4.150450 1.093273 14 C 2.929560 3.897190 3.131890 3.120910 2.859249 15 H 3.138728 4.145755 3.452430 2.936309 3.843562 16 H 3.114069 4.130518 2.921657 3.402960 2.782797 17 H 3.897126 4.775583 4.137204 4.138919 3.203398 11 12 13 14 15 11 H 0.000000 12 H 1.792505 0.000000 13 H 1.777792 1.791984 0.000000 14 C 3.078303 2.980079 3.830479 0.000000 15 H 4.150650 3.916689 4.740166 1.092713 0.000000 16 H 3.063754 2.496450 3.811666 1.092841 1.780985 17 H 3.036781 3.470110 4.207549 1.094497 1.771593 16 17 16 H 0.000000 17 H 1.771191 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2553286 2.9019760 2.4650418 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.0551041448 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.953598262 A.U. after 10 cycles Convg = 0.3443D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000040622 -0.000051953 -0.000063940 2 6 -0.000102789 0.000005113 0.000017523 3 1 -0.000012472 0.000001067 -0.000005982 4 1 0.000049748 0.000013211 0.000042668 5 1 0.000014737 0.000005193 -0.000015011 6 6 -0.000030812 -0.000033328 0.000089889 7 1 0.000000846 0.000030842 -0.000022216 8 1 -0.000011704 -0.000016902 -0.000006875 9 1 0.000010364 0.000018804 -0.000028812 10 6 0.000075882 0.000045891 0.000000722 11 1 -0.000005772 -0.000005885 -0.000007272 12 1 -0.000038657 -0.000016213 0.000012707 13 1 -0.000001254 0.000012616 0.000019243 14 6 -0.000012831 0.000034727 0.000015160 15 1 -0.000000531 -0.000012442 -0.000026187 16 1 0.000015316 -0.000003015 -0.000016936 17 1 0.000009306 -0.000027725 -0.000004681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102789 RMS 0.000031962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091046 RMS 0.000020450 Search for a local minimum. Step number 34 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 26 27 28 29 30 31 32 33 34 DE= -1.30D-06 DEPred=-1.59D-07 R= 8.17D+00 SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.7887D+00 1.5473D-01 Trust test= 8.17D+00 RLast= 5.16D-02 DXMaxT set to 1.06D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00140 0.00383 0.00899 0.00907 Eigenvalues --- 0.03662 0.04986 0.05764 0.05830 0.05909 Eigenvalues --- 0.05982 0.06058 0.06096 0.06218 0.06637 Eigenvalues --- 0.08492 0.10102 0.11746 0.13106 0.14676 Eigenvalues --- 0.15417 0.15755 0.15965 0.15994 0.16024 Eigenvalues --- 0.16074 0.16269 0.16676 0.17041 0.19466 Eigenvalues --- 0.19886 0.22944 0.25423 0.35410 0.37197 Eigenvalues --- 0.37206 0.37229 0.37230 0.37233 0.37251 Eigenvalues --- 0.37303 0.37331 0.37539 0.39742 0.43339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.89025362D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75255 -0.66162 -1.33766 1.56927 -0.32253 Iteration 1 RMS(Cart)= 0.00367889 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78488 0.00003 0.00108 -0.00015 0.00093 3.78581 R2 3.51556 -0.00003 -0.00014 -0.00007 -0.00021 3.51535 R3 3.78370 0.00005 0.00011 -0.00018 -0.00007 3.78364 R4 3.51508 0.00001 -0.00015 0.00021 0.00006 3.51514 R5 2.06590 0.00001 0.00002 -0.00002 0.00000 2.06590 R6 2.07440 -0.00004 -0.00016 0.00002 -0.00014 2.07426 R7 2.06602 -0.00002 -0.00009 0.00002 -0.00008 2.06594 R8 2.06822 0.00003 0.00007 -0.00002 0.00005 2.06827 R9 2.06518 -0.00001 0.00001 0.00004 0.00005 2.06524 R10 2.06516 0.00001 -0.00001 0.00001 0.00000 2.06515 R11 2.06596 0.00000 -0.00005 0.00004 -0.00001 2.06595 R12 2.07437 -0.00004 -0.00015 0.00006 -0.00009 2.07428 R13 2.06599 0.00002 0.00003 -0.00001 0.00002 2.06601 R14 2.06493 0.00002 0.00005 -0.00001 0.00003 2.06496 R15 2.06517 0.00001 0.00006 0.00001 0.00008 2.06525 R16 2.06830 0.00001 0.00003 -0.00002 0.00001 2.06831 A1 1.66655 0.00002 0.00061 0.00006 0.00066 1.66721 A2 2.82789 -0.00002 -0.00017 -0.00012 -0.00029 2.82760 A3 1.66908 0.00000 0.00033 0.00005 0.00038 1.66947 A4 1.66755 0.00000 -0.00039 -0.00006 -0.00044 1.66711 A5 1.81322 -0.00002 -0.00072 0.00007 -0.00064 1.81258 A6 1.66576 0.00002 -0.00017 0.00008 -0.00010 1.66567 A7 1.88578 0.00004 -0.00010 0.00020 0.00010 1.88589 A8 1.95905 -0.00009 -0.00057 -0.00023 -0.00080 1.95825 A9 1.88682 0.00001 -0.00015 0.00016 0.00002 1.88684 A10 1.91628 0.00002 0.00036 -0.00008 0.00028 1.91655 A11 1.89870 0.00000 0.00025 -0.00001 0.00024 1.89894 A12 1.91595 0.00002 0.00022 -0.00003 0.00018 1.91613 A13 1.91019 0.00004 0.00058 -0.00005 0.00053 1.91072 A14 1.93597 -0.00002 -0.00061 0.00001 -0.00060 1.93537 A15 1.93578 0.00004 0.00036 0.00016 0.00052 1.93630 A16 1.88810 -0.00001 -0.00001 -0.00010 -0.00011 1.88799 A17 1.88765 -0.00003 -0.00001 0.00000 -0.00001 1.88764 A18 1.90488 -0.00002 -0.00031 -0.00002 -0.00033 1.90456 A19 1.88751 -0.00002 -0.00050 0.00018 -0.00032 1.88720 A20 1.95805 -0.00001 0.00003 0.00005 0.00007 1.95813 A21 1.88649 0.00002 0.00014 0.00005 0.00020 1.88669 A22 1.91631 0.00001 0.00002 -0.00009 -0.00008 1.91624 A23 1.89879 0.00000 0.00001 -0.00009 -0.00008 1.89872 A24 1.91547 0.00001 0.00029 -0.00010 0.00019 1.91566 A25 1.93659 0.00000 0.00004 0.00009 0.00013 1.93672 A26 1.93514 0.00000 -0.00039 -0.00004 -0.00043 1.93471 A27 1.91010 0.00004 0.00039 0.00008 0.00047 1.91057 A28 1.90508 -0.00001 -0.00012 -0.00006 -0.00018 1.90490 A29 1.88823 -0.00001 0.00005 -0.00001 0.00004 1.88827 A30 1.88744 -0.00001 0.00004 -0.00006 -0.00002 1.88742 D1 -1.20210 0.00001 0.00120 0.00079 0.00198 -1.20012 D2 0.91330 0.00000 0.00122 0.00068 0.00190 0.91520 D3 3.02900 -0.00002 0.00104 0.00060 0.00164 3.03064 D4 1.02545 0.00001 0.00161 0.00048 0.00209 1.02753 D5 3.14085 0.00000 0.00163 0.00037 0.00200 -3.14033 D6 -1.02663 -0.00002 0.00145 0.00030 0.00174 -1.02489 D7 -3.02745 0.00002 0.00180 0.00070 0.00250 -3.02494 D8 -0.91204 0.00002 0.00183 0.00059 0.00242 -0.90962 D9 1.20366 0.00000 0.00164 0.00051 0.00216 1.20582 D10 1.43432 0.00000 0.00778 0.00069 0.00847 1.44278 D11 -2.76687 0.00000 0.00776 0.00054 0.00830 -2.75858 D12 -0.64700 -0.00001 0.00720 0.00063 0.00783 -0.63918 D13 -1.45920 0.00002 0.00782 0.00084 0.00866 -1.45054 D14 0.62280 0.00002 0.00780 0.00069 0.00849 0.63129 D15 2.74267 0.00001 0.00724 0.00078 0.00802 2.75069 D16 3.13074 0.00000 0.00819 0.00077 0.00896 3.13970 D17 -1.07045 0.00001 0.00817 0.00062 0.00879 -1.06166 D18 1.04942 -0.00001 0.00761 0.00070 0.00831 1.05774 D19 1.02627 0.00000 -0.00028 -0.00039 -0.00067 1.02560 D20 -3.14093 -0.00001 -0.00058 -0.00035 -0.00093 3.14133 D21 -1.02668 0.00001 -0.00010 -0.00041 -0.00051 -1.02719 D22 -3.02950 0.00001 0.00025 -0.00068 -0.00042 -3.02992 D23 -0.91350 -0.00001 -0.00004 -0.00064 -0.00069 -0.91419 D24 1.20074 0.00001 0.00043 -0.00070 -0.00027 1.20048 D25 -1.20444 -0.00001 -0.00054 -0.00060 -0.00114 -1.20559 D26 0.91155 -0.00002 -0.00084 -0.00057 -0.00141 0.91014 D27 3.02580 -0.00001 -0.00036 -0.00063 -0.00099 3.02481 D28 0.61160 0.00002 -0.00439 0.00005 -0.00434 0.60727 D29 2.73171 0.00000 -0.00478 0.00001 -0.00477 2.72693 D30 -1.47087 0.00001 -0.00473 -0.00004 -0.00477 -1.47564 D31 -1.08285 0.00000 -0.00501 -0.00003 -0.00504 -1.08789 D32 1.03725 -0.00001 -0.00540 -0.00007 -0.00548 1.03177 D33 3.11786 -0.00001 -0.00535 -0.00012 -0.00547 3.11239 D34 -2.77749 0.00000 -0.00447 0.00000 -0.00447 -2.78196 D35 -0.65739 -0.00001 -0.00487 -0.00005 -0.00491 -0.66230 D36 1.42322 0.00000 -0.00481 -0.00009 -0.00490 1.41832 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.015024 0.001800 NO RMS Displacement 0.003679 0.001200 NO Predicted change in Energy=-1.730501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.920678 0.856136 0.304409 2 6 0 -2.711614 0.425283 -0.483237 3 1 0 -3.230927 1.367095 -0.679331 4 1 0 -2.627786 -0.153685 -1.412007 5 1 0 -3.280572 -0.143260 0.257197 6 6 0 -0.215414 1.597367 -1.249196 7 1 0 -0.536296 2.640295 -1.334222 8 1 0 0.877101 1.577399 -1.229345 9 1 0 -0.567308 1.059710 -2.133152 10 6 0 0.505085 1.563048 1.519455 11 1 0 0.345434 1.138654 2.514246 12 1 0 1.513354 1.311896 1.165657 13 1 0 0.393753 2.649077 1.577932 14 6 0 -0.288526 -0.893226 0.290034 15 1 0 -0.664849 -1.437817 -0.579368 16 1 0 0.804142 -0.911915 0.279211 17 1 0 -0.629313 -1.411647 1.191718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.003366 0.000000 3 H 2.562436 1.093228 0.000000 4 H 2.622983 1.097654 1.792586 0.000000 5 H 2.563225 1.093251 1.777842 1.792339 0.000000 6 C 1.860245 2.862078 3.077514 2.985336 3.833301 7 H 2.452770 3.219077 3.051386 3.490946 4.220408 8 H 2.470755 3.842255 4.150016 3.913342 4.738852 9 H 2.471441 2.778986 3.050074 2.497588 3.810867 10 C 2.002214 3.956317 4.339452 4.621204 4.340045 11 H 2.562466 4.340431 4.800154 5.091722 4.459315 12 H 2.621826 4.621178 5.090700 5.093262 5.091611 13 H 2.562074 4.340159 4.458365 5.091650 4.800224 14 C 1.860132 2.864921 3.834898 2.985967 3.084780 15 H 2.471585 2.769410 3.802931 2.489057 3.036070 16 H 2.470150 3.837963 4.732279 3.900417 4.156465 17 H 2.452560 3.242802 4.241536 3.515074 3.084041 6 7 8 9 10 6 C 0.000000 7 H 1.094483 0.000000 8 H 1.092877 1.771563 0.000000 9 H 1.092833 1.771299 1.780782 0.000000 10 C 2.861072 3.223106 2.773898 3.839912 0.000000 11 H 3.832553 4.224107 3.806526 4.736839 1.093255 12 H 2.983563 3.495011 2.492257 3.908311 1.097659 13 H 3.077309 3.057075 3.043505 4.149925 1.093285 14 C 2.928759 3.896840 3.125889 3.124661 2.859122 15 H 3.140542 4.149377 3.448421 2.943026 3.844347 16 H 3.109987 4.125304 2.911657 3.404067 2.784436 17 H 3.896607 4.775695 4.131008 4.143213 3.200482 11 12 13 14 15 11 H 0.000000 12 H 1.792412 0.000000 13 H 1.777750 1.792074 0.000000 14 C 3.078564 2.979269 3.830416 0.000000 15 H 4.150822 3.917984 4.741021 1.092730 0.000000 16 H 3.067675 2.496818 3.812578 1.092881 1.780917 17 H 3.033685 3.465456 4.205389 1.094501 1.771636 16 17 16 H 0.000000 17 H 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2552668 2.9010367 2.4652669 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 26 alpha electrons 25 beta electrons nuclear repulsion energy 254.0473420093 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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 and R2 ints in memory in canonical form, NReq=96273766. SCF Done: E(UB3LYP) = -500.953598661 A.U. after 8 cycles Convg = 0.5465D-08 -V/T = 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000005062 -0.000023699 -0.000017187 2 6 -0.000017488 0.000012048 0.000017498 3 1 -0.000006279 -0.000002780 -0.000000347 4 1 0.000014921 0.000004727 0.000007304 5 1 0.000005208 -0.000002637 -0.000003388 6 6 -0.000015428 -0.000014701 0.000012530 7 1 -0.000002043 0.000010297 0.000004022 8 1 -0.000004472 -0.000000573 -0.000000758 9 1 -0.000000725 0.000010661 -0.000006154 10 6 0.000026686 0.000010162 0.000004720 11 1 0.000003677 -0.000004903 -0.000000463 12 1 -0.000000481 -0.000004309 0.000000618 13 1 0.000001018 0.000001727 0.000003265 14 6 -0.000010065 0.000014612 0.000001153 15 1 0.000004084 -0.000001417 -0.000011236 16 1 0.000004599 -0.000001153 -0.000004435 17 1 0.000001853 -0.000008062 -0.000007143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026686 RMS 0.000009366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030829 RMS 0.000006146 Search for a local minimum. Step number 35 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 26 27 28 29 30 31 32 33 34 35 DE= -3.99D-07 DEPred=-1.73D-07 R= 2.31D+00 Trust test= 2.31D+00 RLast= 3.01D-02 DXMaxT set to 1.06D+00 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00132 0.00395 0.00899 0.00911 Eigenvalues --- 0.03503 0.04710 0.05697 0.05823 0.05913 Eigenvalues --- 0.05932 0.06040 0.06079 0.06231 0.06384 Eigenvalues --- 0.08445 0.10100 0.11740 0.13145 0.14313 Eigenvalues --- 0.15045 0.15711 0.15928 0.15979 0.16007 Eigenvalues --- 0.16024 0.16284 0.16473 0.16943 0.17528 Eigenvalues --- 0.19584 0.22028 0.24348 0.34978 0.37163 Eigenvalues --- 0.37199 0.37222 0.37229 0.37230 0.37233 Eigenvalues --- 0.37268 0.37308 0.37529 0.37895 0.42343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-8.47705000D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19946 -0.10931 -0.66780 1.04614 -0.46849 Iteration 1 RMS(Cart)= 0.00029795 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78581 0.00000 0.00002 0.00004 0.00006 3.78588 R2 3.51535 -0.00001 -0.00010 0.00005 -0.00005 3.51531 R3 3.78364 0.00003 0.00012 0.00015 0.00027 3.78390 R4 3.51514 -0.00001 0.00001 -0.00006 -0.00005 3.51509 R5 2.06590 0.00000 -0.00001 0.00000 0.00000 2.06590 R6 2.07426 0.00000 -0.00002 -0.00001 -0.00003 2.07423 R7 2.06594 -0.00001 -0.00001 -0.00002 -0.00003 2.06591 R8 2.06827 0.00001 0.00002 0.00001 0.00002 2.06830 R9 2.06524 0.00000 0.00001 -0.00002 -0.00001 2.06523 R10 2.06515 0.00000 0.00003 -0.00002 0.00000 2.06516 R11 2.06595 0.00000 0.00001 -0.00002 -0.00001 2.06595 R12 2.07428 0.00000 -0.00002 -0.00001 -0.00003 2.07425 R13 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R14 2.06496 0.00001 0.00002 0.00000 0.00002 2.06498 R15 2.06525 0.00000 0.00001 0.00000 0.00001 2.06526 R16 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A1 1.66721 0.00000 0.00006 -0.00007 -0.00001 1.66720 A2 2.82760 0.00000 0.00008 0.00008 0.00016 2.82776 A3 1.66947 0.00000 -0.00004 -0.00001 -0.00006 1.66941 A4 1.66711 0.00000 -0.00007 -0.00001 -0.00008 1.66703 A5 1.81258 0.00000 -0.00011 0.00002 -0.00009 1.81249 A6 1.66567 0.00000 -0.00001 -0.00001 -0.00002 1.66565 A7 1.88589 0.00002 0.00014 0.00004 0.00018 1.88607 A8 1.95825 -0.00003 -0.00030 -0.00011 -0.00041 1.95785 A9 1.88684 0.00000 0.00004 0.00002 0.00006 1.88690 A10 1.91655 0.00000 0.00004 0.00000 0.00004 1.91659 A11 1.89894 0.00000 0.00006 0.00004 0.00010 1.89904 A12 1.91613 0.00001 0.00002 0.00002 0.00004 1.91617 A13 1.91072 0.00000 0.00010 -0.00006 0.00004 1.91076 A14 1.93537 -0.00001 -0.00007 -0.00003 -0.00010 1.93527 A15 1.93630 0.00001 0.00013 0.00004 0.00016 1.93646 A16 1.88799 0.00000 -0.00002 0.00000 -0.00002 1.88797 A17 1.88764 -0.00001 -0.00006 0.00003 -0.00002 1.88761 A18 1.90456 0.00000 -0.00009 0.00003 -0.00006 1.90450 A19 1.88720 0.00000 -0.00011 0.00005 -0.00006 1.88713 A20 1.95813 0.00000 0.00000 -0.00004 -0.00004 1.95809 A21 1.88669 0.00000 0.00007 -0.00006 0.00002 1.88671 A22 1.91624 0.00000 -0.00002 0.00002 0.00001 1.91624 A23 1.89872 0.00000 -0.00003 0.00004 0.00001 1.89873 A24 1.91566 0.00000 0.00008 -0.00001 0.00007 1.91573 A25 1.93672 0.00000 -0.00001 0.00002 0.00001 1.93672 A26 1.93471 0.00000 -0.00003 -0.00002 -0.00004 1.93467 A27 1.91057 0.00001 0.00012 -0.00001 0.00011 1.91068 A28 1.90490 0.00000 -0.00007 0.00000 -0.00006 1.90483 A29 1.88827 0.00000 -0.00001 0.00001 -0.00001 1.88826 A30 1.88742 0.00000 -0.00001 0.00000 -0.00001 1.88741 D1 -1.20012 0.00000 0.00023 0.00003 0.00026 -1.19986 D2 0.91520 0.00000 0.00019 -0.00002 0.00017 0.91538 D3 3.03064 -0.00001 0.00006 -0.00005 0.00000 3.03064 D4 1.02753 0.00000 0.00038 -0.00009 0.00028 1.02781 D5 -3.14033 0.00000 0.00034 -0.00014 0.00020 -3.14013 D6 -1.02489 -0.00001 0.00020 -0.00017 0.00003 -1.02486 D7 -3.02494 0.00001 0.00034 0.00002 0.00036 -3.02458 D8 -0.90962 0.00000 0.00030 -0.00003 0.00028 -0.90934 D9 1.20582 0.00000 0.00017 -0.00006 0.00011 1.20592 D10 1.44278 0.00001 0.00031 0.00038 0.00069 1.44347 D11 -2.75858 0.00000 0.00031 0.00031 0.00062 -2.75796 D12 -0.63918 0.00000 0.00023 0.00036 0.00059 -0.63859 D13 -1.45054 0.00000 0.00022 0.00034 0.00056 -1.44998 D14 0.63129 0.00000 0.00022 0.00028 0.00049 0.63178 D15 2.75069 0.00000 0.00014 0.00032 0.00046 2.75115 D16 3.13970 0.00000 0.00026 0.00035 0.00061 3.14031 D17 -1.06166 0.00000 0.00026 0.00029 0.00055 -1.06111 D18 1.05774 0.00000 0.00019 0.00033 0.00052 1.05826 D19 1.02560 0.00000 -0.00027 0.00005 -0.00022 1.02538 D20 3.14133 0.00000 -0.00037 0.00009 -0.00028 3.14105 D21 -1.02719 0.00000 -0.00022 0.00002 -0.00020 -1.02739 D22 -3.02992 0.00000 -0.00011 -0.00007 -0.00019 -3.03010 D23 -0.91419 0.00000 -0.00021 -0.00003 -0.00024 -0.91444 D24 1.20048 0.00000 -0.00006 -0.00011 -0.00017 1.20031 D25 -1.20559 0.00000 -0.00023 -0.00006 -0.00029 -1.20588 D26 0.91014 0.00000 -0.00033 -0.00002 -0.00035 0.90979 D27 3.02481 0.00000 -0.00018 -0.00009 -0.00027 3.02454 D28 0.60727 0.00000 0.00002 0.00016 0.00018 0.60745 D29 2.72693 0.00000 -0.00009 0.00017 0.00008 2.72701 D30 -1.47564 0.00000 -0.00004 0.00015 0.00011 -1.47552 D31 -1.08789 0.00000 -0.00002 0.00023 0.00022 -1.08768 D32 1.03177 0.00000 -0.00012 0.00024 0.00011 1.03189 D33 3.11239 0.00000 -0.00007 0.00022 0.00015 3.11254 D34 -2.78196 0.00001 0.00007 0.00025 0.00032 -2.78165 D35 -0.66230 0.00000 -0.00004 0.00025 0.00021 -0.66208 D36 1.41832 0.00000 0.00002 0.00024 0.00025 1.41857 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.708881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0034 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8602 -DE/DX = 0.0 ! ! R3 R(1,10) 2.0022 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8601 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0928 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0977 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0927 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 95.5241 -DE/DX = 0.0 ! ! A2 A(2,1,10) 162.0095 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.6534 -DE/DX = 0.0 ! ! A4 A(6,1,10) 95.5184 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.8531 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.4358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0533 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1997 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.1079 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.8104 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.8012 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.7863 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.4763 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.8884 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.9418 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1741 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1537 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1231 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.1284 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1923 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.0994 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.7922 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.7885 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.7592 -DE/DX = 0.0 ! ! A25 A(1,14,15) 110.9657 -DE/DX = 0.0 ! ! A26 A(1,14,16) 110.8508 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.4675 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.1425 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.19 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.1413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -68.7618 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 52.4372 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 173.6428 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 58.8733 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -179.9277 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -58.722 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -173.3163 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -52.1173 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 69.0883 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 82.6655 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -158.0548 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -36.6223 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -83.1096 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 36.1701 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 157.6027 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.8916 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.8286 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.6039 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 58.7626 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9849 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -58.8536 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -173.6015 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -52.3793 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 68.7822 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -69.075 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 52.1473 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 173.3088 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 34.794 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 156.2418 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -84.5478 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -62.3316 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.1162 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 178.3266 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -159.3946 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -37.9468 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 81.2636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.920678 0.856136 0.304409 2 6 0 -2.711614 0.425283 -0.483237 3 1 0 -3.230927 1.367095 -0.679331 4 1 0 -2.627786 -0.153685 -1.412007 5 1 0 -3.280572 -0.143260 0.257197 6 6 0 -0.215414 1.597367 -1.249196 7 1 0 -0.536296 2.640295 -1.334222 8 1 0 0.877101 1.577399 -1.229345 9 1 0 -0.567308 1.059710 -2.133152 10 6 0 0.505085 1.563048 1.519455 11 1 0 0.345434 1.138654 2.514246 12 1 0 1.513354 1.311896 1.165657 13 1 0 0.393753 2.649077 1.577932 14 6 0 -0.288526 -0.893226 0.290034 15 1 0 -0.664849 -1.437817 -0.579368 16 1 0 0.804142 -0.911915 0.279211 17 1 0 -0.629313 -1.411647 1.191718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.003366 0.000000 3 H 2.562436 1.093228 0.000000 4 H 2.622983 1.097654 1.792586 0.000000 5 H 2.563225 1.093251 1.777842 1.792339 0.000000 6 C 1.860245 2.862078 3.077514 2.985336 3.833301 7 H 2.452770 3.219077 3.051386 3.490946 4.220408 8 H 2.470755 3.842255 4.150016 3.913342 4.738852 9 H 2.471441 2.778986 3.050074 2.497588 3.810867 10 C 2.002214 3.956317 4.339452 4.621204 4.340045 11 H 2.562466 4.340431 4.800154 5.091722 4.459315 12 H 2.621826 4.621178 5.090700 5.093262 5.091611 13 H 2.562074 4.340159 4.458365 5.091650 4.800224 14 C 1.860132 2.864921 3.834898 2.985967 3.084780 15 H 2.471585 2.769410 3.802931 2.489057 3.036070 16 H 2.470150 3.837963 4.732279 3.900417 4.156465 17 H 2.452560 3.242802 4.241536 3.515074 3.084041 6 7 8 9 10 6 C 0.000000 7 H 1.094483 0.000000 8 H 1.092877 1.771563 0.000000 9 H 1.092833 1.771299 1.780782 0.000000 10 C 2.861072 3.223106 2.773898 3.839912 0.000000 11 H 3.832553 4.224107 3.806526 4.736839 1.093255 12 H 2.983563 3.495011 2.492257 3.908311 1.097659 13 H 3.077309 3.057075 3.043505 4.149925 1.093285 14 C 2.928759 3.896840 3.125889 3.124661 2.859122 15 H 3.140542 4.149377 3.448421 2.943026 3.844347 16 H 3.109987 4.125304 2.911657 3.404067 2.784436 17 H 3.896607 4.775695 4.131008 4.143213 3.200482 11 12 13 14 15 11 H 0.000000 12 H 1.792412 0.000000 13 H 1.777750 1.792074 0.000000 14 C 3.078564 2.979269 3.830416 0.000000 15 H 4.150822 3.917984 4.741021 1.092730 0.000000 16 H 3.067675 2.496818 3.812578 1.092881 1.780917 17 H 3.033685 3.465456 4.205389 1.094501 1.771636 16 17 16 H 0.000000 17 H 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(2) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2552668 2.9010367 2.4652669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.10114 -10.17810 -10.17809 -10.16308 -10.16307 Alpha occ. eigenvalues -- -6.56214 -4.72466 -4.72375 -4.72314 -0.75726 Alpha occ. eigenvalues -- -0.68852 -0.67744 -0.66443 -0.53166 -0.42999 Alpha occ. eigenvalues -- -0.42771 -0.41284 -0.40982 -0.38570 -0.38136 Alpha occ. eigenvalues -- -0.38108 -0.37205 -0.32609 -0.32367 -0.29188 Alpha occ. eigenvalues -- -0.12821 Alpha virt. eigenvalues -- 0.06326 0.08031 0.11288 0.12462 0.13391 Alpha virt. eigenvalues -- 0.14917 0.15077 0.15719 0.16452 0.17419 Alpha virt. eigenvalues -- 0.19052 0.19982 0.20838 0.21389 0.24953 Alpha virt. eigenvalues -- 0.36370 0.38272 0.42715 0.43738 0.45240 Alpha virt. eigenvalues -- 0.51322 0.55671 0.56758 0.59944 0.64225 Alpha virt. eigenvalues -- 0.65039 0.65556 0.72620 0.74716 0.77939 Alpha virt. eigenvalues -- 0.78090 0.79847 0.82905 0.83011 0.84765 Alpha virt. eigenvalues -- 0.85811 0.86517 0.86914 0.89105 0.89742 Alpha virt. eigenvalues -- 0.90548 0.91032 0.91816 0.93528 0.94443 Alpha virt. eigenvalues -- 0.95800 0.99590 1.00219 1.27071 1.31019 Alpha virt. eigenvalues -- 1.39170 1.41443 1.42934 1.46030 1.46806 Alpha virt. eigenvalues -- 1.47747 1.48319 1.53342 1.67421 1.67893 Alpha virt. eigenvalues -- 1.94143 1.94188 2.03875 2.04903 2.05092 Alpha virt. eigenvalues -- 2.05250 2.06262 2.08237 2.08961 2.09568 Alpha virt. eigenvalues -- 2.09948 2.12307 2.12398 2.12836 2.13113 Alpha virt. eigenvalues -- 2.14330 2.34066 2.34265 2.34385 2.34687 Alpha virt. eigenvalues -- 2.35874 2.36265 2.36623 2.36674 2.64208 Alpha virt. eigenvalues -- 2.64963 2.67235 2.68265 2.80813 2.80891 Alpha virt. eigenvalues -- 2.82938 2.83632 2.84633 2.85169 2.86413 Alpha virt. eigenvalues -- 2.87017 3.13857 3.18256 3.18545 3.20291 Alpha virt. eigenvalues -- 3.41789 3.42041 3.43136 3.43400 3.44604 Alpha virt. eigenvalues -- 3.44698 3.45690 3.45911 3.55196 4.42472 Alpha virt. eigenvalues -- 4.47759 4.53144 4.54264 Beta occ. eigenvalues -- -77.09919 -10.17838 -10.17837 -10.15723 -10.15719 Beta occ. eigenvalues -- -6.55969 -4.72273 -4.72249 -4.71848 -0.75170 Beta occ. eigenvalues -- -0.68864 -0.66531 -0.65593 -0.52185 -0.42797 Beta occ. eigenvalues -- -0.42389 -0.41004 -0.40860 -0.38040 -0.37905 Beta occ. eigenvalues -- -0.37382 -0.36970 -0.32463 -0.30318 -0.27363 Beta virt. eigenvalues -- -0.02936 0.07928 0.08198 0.11592 0.12607 Beta virt. eigenvalues -- 0.13789 0.15100 0.15528 0.15847 0.16729 Beta virt. eigenvalues -- 0.17719 0.19241 0.21037 0.21324 0.21607 Beta virt. eigenvalues -- 0.25803 0.37755 0.38721 0.42800 0.44309 Beta virt. eigenvalues -- 0.45703 0.51974 0.56124 0.57106 0.61614 Beta virt. eigenvalues -- 0.64772 0.65369 0.67086 0.72783 0.75996 Beta virt. eigenvalues -- 0.78152 0.78726 0.79908 0.83203 0.83555 Beta virt. eigenvalues -- 0.85363 0.86003 0.86807 0.87126 0.89843 Beta virt. eigenvalues -- 0.90138 0.91037 0.91606 0.91964 0.94065 Beta virt. eigenvalues -- 0.94882 0.96248 1.00551 1.00618 1.27806 Beta virt. eigenvalues -- 1.31087 1.39611 1.42183 1.43277 1.46187 Beta virt. eigenvalues -- 1.47826 1.48463 1.49062 1.54164 1.67827 Beta virt. eigenvalues -- 1.68068 1.94830 1.95833 2.03928 2.04963 Beta virt. eigenvalues -- 2.05155 2.05286 2.06449 2.08712 2.09165 Beta virt. eigenvalues -- 2.09630 2.10472 2.12557 2.12999 2.13137 Beta virt. eigenvalues -- 2.13313 2.14450 2.34069 2.34439 2.34801 Beta virt. eigenvalues -- 2.34996 2.36458 2.36504 2.37286 2.37290 Beta virt. eigenvalues -- 2.64275 2.65490 2.67725 2.68274 2.80911 Beta virt. eigenvalues -- 2.81101 2.83316 2.83842 2.84996 2.85562 Beta virt. eigenvalues -- 2.86742 2.87116 3.14002 3.18560 3.18604 Beta virt. eigenvalues -- 3.20527 3.42032 3.42313 3.43279 3.43489 Beta virt. eigenvalues -- 3.44979 3.45076 3.46047 3.46168 3.56005 Beta virt. eigenvalues -- 4.43512 4.47714 4.53357 4.55485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.961767 0.070920 -0.027922 -0.004631 -0.027786 0.328017 2 C 0.070920 5.415651 0.376287 0.330645 0.376340 -0.047400 3 H -0.027922 0.376287 0.593631 -0.028080 -0.025011 0.000230 4 H -0.004631 0.330645 -0.028080 0.628937 -0.028189 -0.002084 5 H -0.027786 0.376340 -0.025011 -0.028189 0.593508 0.002038 6 C 0.328017 -0.047400 0.000230 -0.002084 0.002038 5.133729 7 H -0.032461 0.000631 0.000874 -0.000161 -0.000021 0.380668 8 H -0.030670 0.001813 -0.000017 0.000093 -0.000059 0.375718 9 H -0.030639 -0.003870 -0.000225 0.003132 0.000072 0.375781 10 C 0.070304 0.014965 -0.000175 -0.000342 -0.000173 -0.047453 11 H -0.027897 -0.000170 -0.000003 -0.000002 0.000013 0.002047 12 H -0.004779 -0.000341 -0.000002 0.000018 -0.000002 -0.002112 13 H -0.027755 -0.000170 0.000013 -0.000002 -0.000002 0.000233 14 C 0.327979 -0.047571 0.002053 -0.002069 0.000288 -0.022248 15 H -0.030559 -0.003684 0.000077 0.003038 -0.000217 -0.002123 16 H -0.030748 0.001746 -0.000060 0.000103 -0.000017 -0.002357 17 H -0.032477 0.000703 -0.000024 -0.000147 0.000789 0.001876 7 8 9 10 11 12 1 P -0.032461 -0.030670 -0.030639 0.070304 -0.027897 -0.004779 2 C 0.000631 0.001813 -0.003870 0.014965 -0.000170 -0.000341 3 H 0.000874 -0.000017 -0.000225 -0.000175 -0.000003 -0.000002 4 H -0.000161 0.000093 0.003132 -0.000342 -0.000002 0.000018 5 H -0.000021 -0.000059 0.000072 -0.000173 0.000013 -0.000002 6 C 0.380668 0.375718 0.375781 -0.047453 0.002047 -0.002112 7 H 0.570308 -0.024766 -0.024810 0.000633 -0.000021 -0.000157 8 H -0.024766 0.582222 -0.024729 -0.003886 0.000075 0.003132 9 H -0.024810 -0.024729 0.582141 0.001809 -0.000060 0.000095 10 C 0.000633 -0.003886 0.001809 5.416245 0.376416 0.330717 11 H -0.000021 0.000075 -0.000060 0.376416 0.593491 -0.028127 12 H -0.000157 0.003132 0.000095 0.330717 -0.028127 0.629137 13 H 0.000863 -0.000223 -0.000017 0.376327 -0.025022 -0.028197 14 C 0.001876 -0.002253 -0.002218 -0.047265 0.000200 -0.002162 15 H -0.000008 -0.000020 0.001838 0.001875 -0.000018 0.000087 16 H -0.000003 0.001980 -0.000002 -0.004086 -0.000226 0.003245 17 H -0.000042 -0.000005 -0.000006 0.000580 0.000931 -0.000173 13 14 15 16 17 1 P -0.027755 0.327979 -0.030559 -0.030748 -0.032477 2 C -0.000170 -0.047571 -0.003684 0.001746 0.000703 3 H 0.000013 0.002053 0.000077 -0.000060 -0.000024 4 H -0.000002 -0.002069 0.003038 0.000103 -0.000147 5 H -0.000002 0.000288 -0.000217 -0.000017 0.000789 6 C 0.000233 -0.022248 -0.002123 -0.002357 0.001876 7 H 0.000863 0.001876 -0.000008 -0.000003 -0.000042 8 H -0.000223 -0.002253 -0.000020 0.001980 -0.000005 9 H -0.000017 -0.002218 0.001838 -0.000002 -0.000006 10 C 0.376327 -0.047265 0.001875 -0.004086 0.000580 11 H -0.025022 0.000200 -0.000018 -0.000226 0.000931 12 H -0.028197 -0.002162 0.000087 0.003245 -0.000173 13 H 0.593565 0.002035 -0.000060 0.000069 -0.000018 14 C 0.002035 5.133615 0.375659 0.375879 0.380665 15 H -0.000060 0.375659 0.581942 -0.024707 -0.024756 16 H 0.000069 0.375879 -0.024707 0.582336 -0.024828 17 H -0.000018 0.380665 -0.024756 -0.024828 0.570351 Mulliken atomic charges: 1 1 P 0.549337 2 C -0.486494 3 H 0.108353 4 H 0.099742 5 H 0.108429 6 C -0.474563 7 H 0.126597 8 H 0.121595 9 H 0.121707 10 C -0.486490 11 H 0.108373 12 H 0.099620 13 H 0.108364 14 C -0.474462 15 H 0.121636 16 H 0.121675 17 H 0.126581 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.549337 2 C -0.169970 6 C -0.104664 10 C -0.170133 14 C -0.104570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 P 0.962748 -0.262505 0.007002 0.013245 0.006897 -0.001848 2 C -0.262505 0.620366 -0.006738 -0.059875 -0.006578 -0.008090 3 H 0.007002 -0.006738 -0.013822 0.002364 0.000992 0.000025 4 H 0.013245 -0.059875 0.002364 0.062482 0.002320 0.001799 5 H 0.006897 -0.006578 0.000992 0.002320 -0.013881 -0.000014 6 C -0.001848 -0.008090 0.000025 0.001799 -0.000014 -0.019362 7 H -0.003995 0.001541 -0.000075 -0.000180 -0.000006 0.000920 8 H -0.001425 -0.000478 0.000011 0.000063 0.000003 0.003586 9 H -0.001493 -0.002794 0.000036 0.000825 0.000013 0.003634 10 C -0.262972 0.016204 -0.000118 -0.000551 -0.000115 -0.008116 11 H 0.006840 -0.000113 0.000001 0.000003 0.000002 -0.000014 12 H 0.013383 -0.000552 0.000003 0.000022 0.000003 0.001813 13 H 0.006860 -0.000115 0.000002 0.000003 0.000001 0.000025 14 C -0.001822 -0.008481 -0.000011 0.001902 0.000031 0.002516 15 H -0.001261 -0.002460 0.000011 0.000688 0.000028 0.000439 16 H -0.001671 -0.000546 0.000004 0.000074 0.000012 0.000559 17 H -0.003992 0.001485 -0.000006 -0.000172 -0.000068 -0.000106 7 8 9 10 11 12 1 P -0.003995 -0.001425 -0.001493 -0.262972 0.006840 0.013383 2 C 0.001541 -0.000478 -0.002794 0.016204 -0.000113 -0.000552 3 H -0.000075 0.000011 0.000036 -0.000118 0.000001 0.000003 4 H -0.000180 0.000063 0.000825 -0.000551 0.000003 0.000022 5 H -0.000006 0.000003 0.000013 -0.000115 0.000002 0.000003 6 C 0.000920 0.003586 0.003634 -0.008116 -0.000014 0.001813 7 H 0.003971 -0.000280 -0.000293 0.001531 -0.000006 -0.000179 8 H -0.000280 -0.001245 0.000505 -0.002752 0.000012 0.000806 9 H -0.000293 0.000505 -0.001162 -0.000491 0.000003 0.000065 10 C 0.001531 -0.002752 -0.000491 0.618542 -0.006484 -0.059895 11 H -0.000006 0.000012 0.000003 -0.006484 -0.013818 0.002285 12 H -0.000179 0.000806 0.000065 -0.059895 0.002285 0.062546 13 H -0.000073 0.000034 0.000011 -0.006531 0.000980 0.002303 14 C -0.000106 0.000489 0.000506 -0.007710 0.000016 0.001714 15 H -0.000003 0.000032 -0.000085 -0.000422 0.000011 0.000054 16 H -0.000005 -0.000075 0.000040 -0.003074 0.000040 0.000944 17 H 0.000001 -0.000004 -0.000004 0.001590 -0.000077 -0.000190 13 14 15 16 17 1 P 0.006860 -0.001822 -0.001261 -0.001671 -0.003992 2 C -0.000115 -0.008481 -0.002460 -0.000546 0.001485 3 H 0.000002 -0.000011 0.000011 0.000004 -0.000006 4 H 0.000003 0.001902 0.000688 0.000074 -0.000172 5 H 0.000001 0.000031 0.000028 0.000012 -0.000068 6 C 0.000025 0.002516 0.000439 0.000559 -0.000106 7 H -0.000073 -0.000106 -0.000003 -0.000005 0.000001 8 H 0.000034 0.000489 0.000032 -0.000075 -0.000004 9 H 0.000011 0.000506 -0.000085 0.000040 -0.000004 10 C -0.006531 -0.007710 -0.000422 -0.003074 0.001590 11 H 0.000980 0.000016 0.000011 0.000040 -0.000077 12 H 0.002303 0.001714 0.000054 0.000944 -0.000190 13 H -0.013807 -0.000016 0.000003 0.000014 -0.000006 14 C -0.000016 -0.019390 0.003392 0.003820 0.000914 15 H 0.000003 0.003392 -0.001534 0.000499 -0.000210 16 H 0.000014 0.003820 0.000499 -0.000835 -0.000363 17 H -0.000006 0.000914 -0.000210 -0.000363 0.003972 Mulliken atomic spin densities: 1 1 P 0.473990 2 C 0.280271 3 H -0.010316 4 H 0.025011 5 H -0.010358 6 C -0.022235 7 H 0.002764 8 H -0.000718 9 H -0.000683 10 C 0.278635 11 H -0.010318 12 H 0.025125 13 H -0.010311 14 C -0.022235 15 H -0.000820 16 H -0.000566 17 H 0.002764 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 865.9762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= -0.4291 Z= -0.6671 Tot= 0.9776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2397 YY= -41.5862 ZZ= -42.3605 XY= 0.4917 XZ= 0.0084 YZ= -1.7554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5109 YY= 1.1426 ZZ= 0.3683 XY= 0.4917 XZ= 0.0084 YZ= -1.7554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 101.8124 YYY= -87.7528 ZZZ= -13.3397 XYY= 29.7270 XXY= -32.3920 XXZ= -4.4007 XZZ= 30.4716 YZZ= -33.5954 YYZ= -6.8550 XYZ= 1.2879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -536.3217 YYYY= -400.3291 ZZZZ= -288.0069 XXXY= 36.6859 XXXZ= -53.9383 YYYX= 30.3695 YYYZ= -13.0385 ZZZX= -46.4742 ZZZY= -10.8918 XXYY= -155.0153 XXZZ= -138.8370 YYZZ= -120.2223 XXYZ= -8.4761 YYXZ= -13.2577 ZZXY= 12.8198 N-N= 2.540473420093D+02 E-N=-2.523242956077D+03 KE= 7.461731982812D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.65733 1190.48597 424.79498 397.10337 2 C(13) 0.22611 254.19623 90.70353 84.79073 3 H(1) -0.00388 -17.34075 -6.18761 -5.78425 4 H(1) 0.00885 39.56330 14.11717 13.19690 5 H(1) -0.00388 -17.34350 -6.18859 -5.78517 6 C(13) -0.01030 -11.58371 -4.13335 -3.86391 7 H(1) 0.00216 9.63526 3.43810 3.21398 8 H(1) -0.00004 -0.16017 -0.05715 -0.05343 9 H(1) -0.00001 -0.06502 -0.02320 -0.02169 10 C(13) 0.22536 253.35186 90.40224 84.50908 11 H(1) -0.00386 -17.24666 -6.15404 -5.75287 12 H(1) 0.00887 39.66914 14.15494 13.23220 13 H(1) -0.00386 -17.25440 -6.15680 -5.75545 14 C(13) -0.01031 -11.59334 -4.13679 -3.86712 15 H(1) -0.00009 -0.40770 -0.14548 -0.13599 16 H(1) 0.00004 0.19884 0.07095 0.06633 17 H(1) 0.00215 9.62583 3.43473 3.21083 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.114278 -0.073268 0.187546 2 Atom 0.203017 -0.128779 -0.074238 3 Atom 0.010381 0.004798 -0.015179 4 Atom -0.002615 -0.009374 0.011988 5 Atom 0.013013 -0.009423 -0.003589 6 Atom 0.003120 0.000174 -0.003294 7 Atom -0.002358 -0.001726 0.004084 8 Atom -0.000154 -0.004348 0.004503 9 Atom -0.000149 -0.004699 0.004848 10 Atom 0.096241 -0.099443 0.003202 11 Atom -0.009241 -0.018264 0.027505 12 Atom 0.023551 -0.016389 -0.007162 13 Atom -0.009138 0.024827 -0.015689 14 Atom 0.003315 -0.007151 0.003836 15 Atom -0.000560 0.003957 -0.003397 16 Atom -0.000470 0.003399 -0.002929 17 Atom -0.002647 0.007474 -0.004827 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.389311 -0.622928 0.302156 2 Atom 0.096639 0.174932 0.042099 3 Atom -0.018089 0.015334 -0.004818 4 Atom 0.000672 0.002158 0.021421 5 Atom 0.021157 -0.009456 -0.009791 6 Atom -0.001919 0.002742 0.005338 7 Atom 0.002974 -0.002377 -0.005363 8 Atom 0.001373 -0.004328 -0.000506 9 Atom 0.000886 -0.004042 -0.000680 10 Atom 0.117866 0.202997 0.088912 11 Atom 0.004562 0.008691 -0.008721 12 Atom -0.004594 -0.005061 0.009687 13 Atom 0.006982 0.008733 0.012765 14 Atom 0.002787 -0.000358 0.001944 15 Atom -0.003957 -0.000769 0.003288 16 Atom -0.004378 -0.000496 0.003235 17 Atom -0.003019 0.001594 -0.001075 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6404 -138.442 -49.399 -46.179 0.8128 0.2882 0.5063 1 P(31) Bbb -0.2715 -58.699 -20.945 -19.580 0.0256 0.8506 -0.5252 Bcc 0.9119 197.140 70.345 65.759 -0.5820 0.4398 0.6840 Baa -0.1611 -21.617 -7.714 -7.211 -0.4802 0.4778 0.7356 2 C(13) Bbb -0.1516 -20.347 -7.260 -6.787 0.0307 0.8473 -0.5303 Bcc 0.3127 41.964 14.974 13.998 0.8766 0.2321 0.4215 Baa -0.0229 -12.232 -4.365 -4.080 -0.4861 -0.1681 0.8576 3 H(1) Bbb -0.0078 -4.174 -1.489 -1.392 0.4463 0.7959 0.4090 Bcc 0.0307 16.406 5.854 5.472 0.7513 -0.5816 0.3119 Baa -0.0226 -12.082 -4.311 -4.030 0.0283 0.8493 -0.5271 4 H(1) Bbb -0.0028 -1.478 -0.527 -0.493 0.9966 -0.0650 -0.0513 Bcc 0.0254 13.560 4.839 4.523 0.0779 0.5238 0.8483 Baa -0.0229 -12.237 -4.366 -4.082 -0.4522 0.8652 0.2168 5 H(1) Bbb -0.0079 -4.199 -1.498 -1.401 0.4195 -0.0083 0.9077 Bcc 0.0308 16.435 5.865 5.482 0.7872 0.5014 -0.3591 Baa -0.0082 -1.096 -0.391 -0.365 -0.2843 -0.5624 0.7765 6 C(13) Bbb 0.0040 0.539 0.192 0.180 -0.4954 0.7795 0.3832 Bcc 0.0041 0.556 0.199 0.186 0.8208 0.2757 0.5003 Baa -0.0057 -3.033 -1.082 -1.012 -0.4909 0.8085 0.3245 7 H(1) Bbb -0.0028 -1.485 -0.530 -0.495 0.8118 0.2894 0.5071 Bcc 0.0085 4.517 1.612 1.507 -0.3161 -0.5124 0.7985 Baa -0.0049 -2.591 -0.925 -0.864 -0.3854 0.9137 -0.1288 8 H(1) Bbb -0.0023 -1.252 -0.447 -0.418 0.7635 0.3942 0.5116 Bcc 0.0072 3.843 1.371 1.282 -0.5183 -0.0988 0.8495 Baa -0.0049 -2.596 -0.926 -0.866 -0.1949 0.9807 -0.0125 9 H(1) Bbb -0.0023 -1.240 -0.442 -0.414 0.8505 0.1753 0.4960 Bcc 0.0072 3.836 1.369 1.280 -0.4886 -0.0861 0.8683 Baa -0.1603 -21.508 -7.675 -7.174 0.6746 -0.4034 -0.6182 10 C(13) Bbb -0.1508 -20.231 -7.219 -6.748 0.0265 0.8502 -0.5259 Bcc 0.3110 41.740 14.894 13.923 0.7377 0.3384 0.5842 Baa -0.0228 -12.177 -4.345 -4.062 -0.4372 0.8704 0.2263 11 H(1) Bbb -0.0078 -4.167 -1.487 -1.390 0.8783 0.4674 -0.1007 Bcc 0.0306 16.345 5.832 5.452 0.1935 -0.1547 0.9688 Baa -0.0225 -12.025 -4.291 -4.011 0.0269 0.8497 -0.5265 12 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.2472 0.5047 0.8271 Bcc 0.0253 13.499 4.817 4.503 0.9686 -0.1524 -0.1965 Baa -0.0228 -12.179 -4.346 -4.063 -0.4700 -0.1635 0.8674 13 H(1) Bbb -0.0078 -4.176 -1.490 -1.393 0.8527 -0.3380 0.3983 Bcc 0.0307 16.355 5.836 5.456 0.2281 0.9268 0.2983 Baa -0.0082 -1.097 -0.391 -0.366 -0.2375 0.9578 -0.1622 14 C(13) Bbb 0.0039 0.529 0.189 0.176 0.8659 0.1330 -0.4823 Bcc 0.0042 0.567 0.202 0.189 0.4404 0.2549 0.8609 Baa -0.0048 -2.578 -0.920 -0.860 -0.2475 -0.4353 0.8656 15 H(1) Bbb -0.0024 -1.287 -0.459 -0.429 0.8553 0.3216 0.4063 Bcc 0.0072 3.865 1.379 1.289 -0.4552 0.8409 0.2927 Baa -0.0049 -2.609 -0.931 -0.870 -0.4273 -0.5156 0.7427 16 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 0.7591 0.2417 0.6045 Bcc 0.0071 3.814 1.361 1.272 -0.4912 0.8221 0.2881 Baa -0.0057 -3.035 -1.083 -1.012 -0.4972 -0.0433 0.8665 17 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.8228 0.2933 0.4868 Bcc 0.0085 4.518 1.612 1.507 -0.2752 0.9550 -0.1102 --------------------------------------------------------------------------------- 1\1\GINC-CX1-15-37-1\FOpt\UB3LYP\6-31G(d,p)\C4H12P1(2)\SCAN-USER-1\21- Jan-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\PCH34 Opt imisation\\0,2\P,-0.9206776158,0.8561363233,0.304409187\C,-2.711613913 7,0.4252831857,-0.4832373903\H,-3.2309270746,1.3670949259,-0.679330838 4\H,-2.6277858226,-0.153684912,-1.412006588\H,-3.2805718937,-0.1432603 338,0.2571967921\C,-0.2154137181,1.5973671583,-1.2491964692\H,-0.53629 61054,2.6402949017,-1.3342218774\H,0.8771006422,1.5773991351,-1.229345 4333\H,-0.5673081459,1.0597098043,-2.133152439\C,0.5050853401,1.563048 3498,1.5194554919\H,0.3454339588,1.13865406,2.5142458311\H,1.513353778 4,1.3118955768,1.1656570289\H,0.3937533193,2.6490765218,1.5779320243\C ,-0.28852569,-0.8932256004,0.2900339447\H,-0.6648491806,-1.4378172164, -0.579368205\H,0.8041415245,-0.9119147137,0.2792105956\H,-0.6293130629 ,-1.4116468266,1.1917183849\\Version=EM64L-G09RevC.01\HF=-500.9535987\ S2=0.755061\S2-1=0.\S2A=0.750019\RMSD=5.465e-09\RMSF=9.366e-06\Dipole= 0.224806,-0.168836,-0.2624769\Quadrupole=-1.1233135,0.8494959,0.273817 6,0.3655367,0.0062236,-1.3050625\PG=C01 [X(C4H12P1)]\\@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 1 hours 33 minutes 13.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:27:17 2013.