Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- P opt i ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.40811 0.69536 0. H -2.79666 1.74202 0. H -2.79667 0.17116 -0.90591 H -2.8 0.173 0.90579 C -0.36089 -0.72126 -0.03455 C -0.36127 1.43576 1.20842 H 0.75525 -0.71593 -0.06054 H -0.69056 -1.28618 0.87051 H -0.73559 -1.25561 -0.94039 H -0.69157 0.93633 2.15099 H 0.75488 1.45523 1.19125 H -0.73579 2.4875 1.21597 C -0.42304 1.40653 -1.23416 H -0.77477 0.87842 -2.15348 H -0.81481 2.45242 -1.26118 H 0.69287 1.4511 -1.26282 P -0.89404 0.69536 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,17) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,17) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.117 estimate D2E/DX2 ! ! R14 R(13,15) 1.1172 estimate D2E/DX2 ! ! R15 R(13,16) 1.1172 estimate D2E/DX2 ! ! R16 R(13,17) 1.5003 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,17) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,17) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,17) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,17) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,17) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,17) 110.3667 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.1971 estimate D2E/DX2 ! ! A20 A(14,13,16) 108.1957 estimate D2E/DX2 ! ! A21 A(14,13,17) 110.7359 estimate D2E/DX2 ! ! A22 A(15,13,16) 108.1987 estimate D2E/DX2 ! ! A23 A(15,13,17) 110.7071 estimate D2E/DX2 ! ! A24 A(16,13,17) 110.7081 estimate D2E/DX2 ! ! A25 A(1,17,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,17,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,17,13) 108.2972 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,17,13) 108.3134 estimate D2E/DX2 ! ! A30 A(6,17,13) 108.3183 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0478 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0077 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9804 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0252 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 179.9987 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,17,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0281 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 179.9628 estimate D2E/DX2 ! ! D22 D(11,6,17,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0606 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 59.9947 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -61.3279 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 58.68 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 178.6798 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 58.6778 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 178.6858 estimate D2E/DX2 ! ! D33 D(15,13,17,6) -61.3144 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 178.6674 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -61.3247 estimate D2E/DX2 ! ! D36 D(16,13,17,6) 58.6751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408108 0.695364 0.000000 2 1 0 -2.796658 1.742019 0.000000 3 1 0 -2.796674 0.171163 -0.905912 4 1 0 -2.800004 0.173002 0.905788 5 6 0 -0.360894 -0.721263 -0.034548 6 6 0 -0.361268 1.435763 1.208422 7 1 0 0.755247 -0.715935 -0.060536 8 1 0 -0.690561 -1.286176 0.870507 9 1 0 -0.735593 -1.255606 -0.940387 10 1 0 -0.691574 0.936327 2.150986 11 1 0 0.754878 1.455234 1.191249 12 1 0 -0.735791 2.487501 1.215971 13 6 0 -0.423042 1.406533 -1.234160 14 1 0 -0.774767 0.878415 -2.153483 15 1 0 -0.814805 2.452415 -1.261184 16 1 0 0.692873 1.451098 -1.262820 17 15 0 -0.894040 0.695364 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 C 2.443235 2.696248 2.695925 3.427962 2.443450 14 H 2.709022 3.077555 2.478860 3.736085 2.687033 15 H 2.686341 2.454177 3.042718 3.719207 3.432623 16 H 3.432482 3.722389 3.733973 4.305413 2.708917 17 P 1.514068 2.171507 2.171515 2.173939 1.514025 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 C 2.443537 2.696410 3.428100 2.696474 3.428179 14 H 3.432786 3.043570 3.719820 2.455032 4.305662 15 H 2.708917 3.734309 4.305416 3.722715 3.735855 16 H 2.686724 2.478993 3.735993 3.077454 3.719645 17 P 1.514041 2.171538 2.173865 2.171570 2.173890 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 2.696753 2.696191 0.000000 14 H 3.722871 3.734153 1.117038 0.000000 15 H 3.077776 2.478663 1.117174 1.809772 0.000000 16 H 2.454856 3.042962 1.117173 1.809755 1.809899 17 P 2.171499 2.171493 1.500250 2.164537 2.164276 16 17 16 H 0.000000 17 P 2.164288 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903995 4.5898097 4.4817515 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 301.7280564983 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 8.30D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.571843980 A.U. after 12 cycles NFock= 12 Conv=0.32D-09 -V/T= 2.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.25757 -10.35759 -10.35759 -10.35758 -10.35418 Alpha occ. eigenvalues -- -6.76181 -4.92075 -4.92062 -4.92062 -1.10116 Alpha occ. eigenvalues -- -0.92695 -0.92693 -0.92350 -0.72260 -0.67914 Alpha occ. eigenvalues -- -0.67913 -0.67615 -0.62865 -0.62863 -0.57409 Alpha occ. eigenvalues -- -0.57155 -0.57155 -0.55729 -0.55726 -0.55360 Alpha virt. eigenvalues -- -0.12415 -0.09511 -0.09510 -0.09007 -0.06863 Alpha virt. eigenvalues -- -0.06862 -0.03520 -0.03387 -0.03386 0.02329 Alpha virt. eigenvalues -- 0.02536 0.02537 0.04700 0.06033 0.06038 Alpha virt. eigenvalues -- 0.15533 0.21491 0.21492 0.21671 0.29705 Alpha virt. eigenvalues -- 0.29709 0.35307 0.42239 0.42241 0.42505 Alpha virt. eigenvalues -- 0.50642 0.52145 0.52149 0.52703 0.52708 Alpha virt. eigenvalues -- 0.58193 0.62684 0.62776 0.62780 0.66542 Alpha virt. eigenvalues -- 0.66631 0.66998 0.66998 0.67893 0.67899 Alpha virt. eigenvalues -- 0.68804 0.75915 0.75917 0.76226 0.78428 Alpha virt. eigenvalues -- 0.78430 1.09904 1.09909 1.12069 1.16940 Alpha virt. eigenvalues -- 1.23401 1.23412 1.26193 1.26983 1.28054 Alpha virt. eigenvalues -- 1.28067 1.42245 1.42251 1.65477 1.68870 Alpha virt. eigenvalues -- 1.68879 1.81104 1.81261 1.81263 1.83085 Alpha virt. eigenvalues -- 1.83088 1.83214 1.83399 1.88468 1.88471 Alpha virt. eigenvalues -- 1.88957 1.90683 1.90689 2.01136 2.15263 Alpha virt. eigenvalues -- 2.15266 2.15380 2.16676 2.16769 2.16775 Alpha virt. eigenvalues -- 2.30299 2.30303 2.33594 2.33718 2.33722 Alpha virt. eigenvalues -- 2.46048 2.46056 2.46350 2.49886 2.60269 Alpha virt. eigenvalues -- 2.60275 2.60881 2.60968 2.60976 2.68655 Alpha virt. eigenvalues -- 2.69471 2.69481 2.86839 2.95790 2.96344 Alpha virt. eigenvalues -- 2.96346 3.16404 3.16410 3.16552 3.17933 Alpha virt. eigenvalues -- 3.17937 3.18166 3.30399 3.30404 3.44832 Alpha virt. eigenvalues -- 4.37763 4.38682 4.38693 4.43227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.159919 0.372143 0.371802 0.372258 -0.080089 -0.080126 2 H 0.372143 0.479358 -0.010256 -0.010126 0.005047 -0.008193 3 H 0.371802 -0.010256 0.479111 -0.010124 -0.008230 0.005044 4 H 0.372258 -0.010126 -0.010124 0.481959 -0.007032 -0.007158 5 C -0.080089 0.005047 -0.008230 -0.007032 5.159860 -0.080125 6 C -0.080126 -0.008193 0.005044 -0.007158 -0.080125 5.159880 7 H 0.005041 -0.000128 0.000101 0.000090 0.371799 -0.008237 8 H -0.007159 0.000090 -0.000327 0.000900 0.372258 -0.007034 9 H -0.008187 0.000103 0.000562 -0.000328 0.372133 0.005050 10 H -0.007034 -0.000328 0.000090 0.000901 -0.007159 0.372269 11 H 0.005050 0.000103 -0.000128 0.000089 -0.008193 0.372134 12 H -0.008237 0.000562 0.000101 -0.000327 0.005045 0.371787 13 C -0.088247 -0.008629 -0.008486 0.005641 -0.088213 -0.088179 14 H -0.008472 -0.000341 0.000772 0.000114 -0.008646 0.005571 15 H -0.008665 0.000858 -0.000405 0.000141 0.005576 -0.008482 16 H 0.005579 0.000127 0.000126 -0.000143 -0.008480 -0.008658 17 P 0.429142 -0.020374 -0.019923 -0.024301 0.429154 0.429159 7 8 9 10 11 12 1 C 0.005041 -0.007159 -0.008187 -0.007034 0.005050 -0.008237 2 H -0.000128 0.000090 0.000103 -0.000328 0.000103 0.000562 3 H 0.000101 -0.000327 0.000562 0.000090 -0.000128 0.000101 4 H 0.000090 0.000900 -0.000328 0.000901 0.000089 -0.000327 5 C 0.371799 0.372258 0.372133 -0.007159 -0.008193 0.005045 6 C -0.008237 -0.007034 0.005050 0.372269 0.372134 0.371787 7 H 0.479097 -0.010125 -0.010261 -0.000327 0.000563 0.000101 8 H -0.010125 0.481940 -0.010123 0.000899 -0.000328 0.000090 9 H -0.010261 -0.010123 0.479356 0.000089 0.000103 -0.000128 10 H -0.000327 0.000899 0.000089 0.481921 -0.010119 -0.010125 11 H 0.000563 -0.000328 0.000103 -0.010119 0.479357 -0.010256 12 H 0.000101 0.000090 -0.000128 -0.010125 -0.010256 0.479118 13 C -0.008483 0.005639 -0.008621 0.005637 -0.008618 -0.008487 14 H -0.000403 0.000141 0.000859 -0.000143 0.000127 0.000126 15 H 0.000126 -0.000143 0.000127 0.000114 -0.000340 0.000772 16 H 0.000771 0.000114 -0.000341 0.000141 0.000860 -0.000404 17 P -0.019914 -0.024298 -0.020380 -0.024303 -0.020386 -0.019906 13 14 15 16 17 1 C -0.088247 -0.008472 -0.008665 0.005579 0.429142 2 H -0.008629 -0.000341 0.000858 0.000127 -0.020374 3 H -0.008486 0.000772 -0.000405 0.000126 -0.019923 4 H 0.005641 0.000114 0.000141 -0.000143 -0.024301 5 C -0.088213 -0.008646 0.005576 -0.008480 0.429154 6 C -0.088179 0.005571 -0.008482 -0.008658 0.429159 7 H -0.008483 -0.000403 0.000126 0.000771 -0.019914 8 H 0.005639 0.000141 -0.000143 0.000114 -0.024298 9 H -0.008621 0.000859 0.000127 -0.000341 -0.020380 10 H 0.005637 -0.000143 0.000114 0.000141 -0.024303 11 H -0.008618 0.000127 -0.000340 0.000860 -0.020386 12 H -0.008487 0.000126 0.000772 -0.000404 -0.019906 13 C 5.173446 0.372808 0.372761 0.372746 0.427457 14 H 0.372808 0.483187 -0.010227 -0.010227 -0.022504 15 H 0.372761 -0.010227 0.483284 -0.010224 -0.022489 16 H 0.372746 -0.010227 -0.010224 0.483295 -0.022486 17 P 0.427457 -0.022504 -0.022489 -0.022486 13.236602 Mulliken charges: 1 1 C -0.424721 2 H 0.199983 3 H 0.200169 4 H 0.197446 5 C -0.424707 6 C -0.424701 7 H 0.200190 8 H 0.197468 9 H 0.199987 10 H 0.197476 11 H 0.199982 12 H 0.200170 13 C -0.420173 14 H 0.197258 15 H 0.197216 16 H 0.197206 17 P 0.309751 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172877 5 C 0.172939 6 C 0.172927 13 C 0.171506 17 P 0.309751 Electronic spatial extent (au): = 697.7915 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2836 Y= 3.3560 Z= -0.0277 Tot= 5.4417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9443 YY= -29.4643 ZZ= -31.9699 XY= -3.0478 XZ= 0.1174 YZ= 0.1204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8485 YY= 0.3285 ZZ= -2.1770 XY= -3.0478 XZ= 0.1174 YZ= 0.1204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.0136 YYY= -64.2713 ZZZ= 1.3480 XYY= 25.2722 XXY= -19.4572 XXZ= 0.1581 XZZ= 27.5545 YZZ= -23.7712 YYZ= 0.6002 XYZ= 0.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.2582 YYYY= -276.4546 ZZZZ= -183.7396 XXXY= 58.6825 XXXZ= -1.7171 YYYX= 52.0386 YYYZ= -0.1420 ZZZX= -1.7758 ZZZY= -0.1010 XXYY= -101.8387 XXZZ= -88.2005 YYZZ= -79.2629 XXYZ= -0.2117 YYXZ= -0.5269 ZZXY= 24.0753 N-N= 3.017280564983D+02 E-N=-1.773444497158D+03 KE= 5.005268523945D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.268824843 -0.003000604 0.005020948 2 1 -0.002753866 -0.015350178 0.000079291 3 1 -0.002767080 0.007627661 0.013245040 4 1 -0.003461452 0.007322196 -0.012790048 5 6 0.092118721 -0.252693542 -0.001029255 6 6 0.091946515 0.127691114 0.218085365 7 1 -0.013339655 -0.007960803 0.000225903 8 1 0.007855252 -0.000422153 -0.012946661 9 1 0.008394952 -0.000093732 0.013132831 10 1 0.007786408 0.011466698 -0.006132205 11 1 -0.013381960 0.003782572 0.007048252 12 1 0.008414236 -0.011247794 0.006641823 13 6 0.093146455 0.140599101 -0.243807290 14 1 0.007779545 0.012037577 0.006418420 15 1 0.008714125 -0.011314503 -0.006697855 16 1 -0.013808528 0.003323790 -0.006863475 17 15 -0.007818822 -0.011767398 0.020368917 ------------------------------------------------------------------- Cartesian Forces: Max 0.268824843 RMS 0.077756431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.305093673 RMS 0.063296053 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 --- 0.04947 0.04947 0.04947 0.05129 0.08263 Eigenvalues --- 0.08663 0.08663 0.08663 0.08671 0.08672 Eigenvalues --- 0.08672 0.08750 0.08752 0.08821 0.08822 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16419 0.16422 0.31852 Eigenvalues --- 0.31852 0.31866 0.31903 0.31905 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31927 0.72200 0.72208 0.72213 0.76594 RFO step: Lambda=-3.16130247D-01 EMin= 4.94658445D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.07011719 RMS(Int)= 0.00009872 Iteration 2 RMS(Cart)= 0.00011139 RMS(Int)= 0.00002330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01343 0.00000 -0.01144 -0.01144 2.09834 R2 2.10977 -0.01337 0.00000 -0.01139 -0.01139 2.09839 R3 2.11015 -0.01259 0.00000 -0.01073 -0.01073 2.09943 R4 2.86117 0.27781 0.00000 0.14487 0.14487 3.00604 R5 2.10980 -0.01338 0.00000 -0.01140 -0.01140 2.09840 R6 2.11018 -0.01260 0.00000 -0.01074 -0.01074 2.09945 R7 2.10979 -0.01343 0.00000 -0.01144 -0.01144 2.09835 R8 2.86109 0.27785 0.00000 0.14487 0.14487 3.00596 R9 2.11021 -0.01261 0.00000 -0.01075 -0.01075 2.09947 R10 2.10978 -0.01342 0.00000 -0.01143 -0.01143 2.09835 R11 2.10980 -0.01337 0.00000 -0.01139 -0.01139 2.09840 R12 2.86112 0.27784 0.00000 0.14488 0.14488 3.00600 R13 2.11090 -0.01342 0.00000 -0.01145 -0.01145 2.09945 R14 2.11115 -0.01349 0.00000 -0.01150 -0.01150 2.09965 R15 2.11115 -0.01348 0.00000 -0.01150 -0.01150 2.09965 R16 2.83506 0.30509 0.00000 0.15264 0.15264 2.98770 A1 1.89552 -0.00829 0.00000 -0.00944 -0.00948 1.88604 A2 1.89274 -0.00863 0.00000 -0.00981 -0.00985 1.88289 A3 1.92626 0.00796 0.00000 0.00904 0.00900 1.93526 A4 1.89274 -0.00864 0.00000 -0.00982 -0.00986 1.88288 A5 1.92627 0.00793 0.00000 0.00901 0.00897 1.93524 A6 1.92939 0.00883 0.00000 0.01004 0.01000 1.93939 A7 1.89275 -0.00863 0.00000 -0.00981 -0.00986 1.88290 A8 1.89538 -0.00828 0.00000 -0.00942 -0.00946 1.88592 A9 1.92634 0.00791 0.00000 0.00899 0.00895 1.93529 A10 1.89272 -0.00863 0.00000 -0.00980 -0.00985 1.88288 A11 1.92932 0.00883 0.00000 0.01004 0.01000 1.93932 A12 1.92639 0.00795 0.00000 0.00903 0.00899 1.93538 A13 1.89283 -0.00864 0.00000 -0.00982 -0.00986 1.88297 A14 1.89272 -0.00864 0.00000 -0.00982 -0.00986 1.88286 A15 1.92932 0.00882 0.00000 0.01004 0.00999 1.93931 A16 1.89551 -0.00830 0.00000 -0.00945 -0.00948 1.88603 A17 1.92628 0.00797 0.00000 0.00906 0.00902 1.93530 A18 1.92626 0.00793 0.00000 0.00901 0.00896 1.93523 A19 1.88840 -0.00861 0.00000 -0.00979 -0.00983 1.87857 A20 1.88837 -0.00861 0.00000 -0.00979 -0.00983 1.87854 A21 1.93271 0.00821 0.00000 0.00933 0.00929 1.94199 A22 1.88842 -0.00863 0.00000 -0.00981 -0.00985 1.87857 A23 1.93220 0.00826 0.00000 0.00939 0.00935 1.94155 A24 1.93222 0.00827 0.00000 0.00940 0.00936 1.94158 A25 1.93065 -0.00149 0.00000 -0.00201 -0.00202 1.92864 A26 1.93038 -0.00144 0.00000 -0.00196 -0.00197 1.92842 A27 1.89014 0.00155 0.00000 0.00210 0.00210 1.89224 A28 1.93036 -0.00142 0.00000 -0.00194 -0.00194 1.92841 A29 1.89043 0.00152 0.00000 0.00206 0.00206 1.89249 A30 1.89051 0.00148 0.00000 0.00202 0.00202 1.89253 D1 -3.11721 -0.00188 0.00000 -0.00256 -0.00256 -3.11977 D2 1.02109 0.00195 0.00000 0.00265 0.00265 1.02374 D3 -1.04803 0.00004 0.00000 0.00005 0.00005 -1.04798 D4 -1.02184 -0.00199 0.00000 -0.00270 -0.00270 -1.02455 D5 3.11646 0.00184 0.00000 0.00250 0.00250 3.11896 D6 1.04733 -0.00006 0.00000 -0.00009 -0.00009 1.04724 D7 1.07207 -0.00195 0.00000 -0.00265 -0.00265 1.06943 D8 -1.07281 0.00188 0.00000 0.00256 0.00256 -1.07025 D9 3.14125 -0.00002 0.00000 -0.00004 -0.00004 3.14121 D10 3.11664 0.00186 0.00000 0.00252 0.00252 3.11916 D11 -1.02164 -0.00198 0.00000 -0.00270 -0.00270 -1.02434 D12 1.04764 -0.00008 0.00000 -0.00011 -0.00011 1.04752 D13 -1.07261 0.00190 0.00000 0.00257 0.00257 -1.07004 D14 1.07229 -0.00195 0.00000 -0.00265 -0.00265 1.06964 D15 3.14157 -0.00005 0.00000 -0.00006 -0.00006 3.14151 D16 1.02132 0.00196 0.00000 0.00266 0.00266 1.02398 D17 -3.11697 -0.00188 0.00000 -0.00256 -0.00256 -3.11953 D18 -1.04769 0.00002 0.00000 0.00002 0.00003 -1.04766 D19 1.07204 -0.00197 0.00000 -0.00267 -0.00267 1.06937 D20 -1.07301 0.00190 0.00000 0.00258 0.00257 -1.07044 D21 3.14094 -0.00002 0.00000 -0.00003 -0.00003 3.14091 D22 -3.11716 -0.00190 0.00000 -0.00259 -0.00258 -3.11974 D23 1.02097 0.00196 0.00000 0.00266 0.00266 1.02364 D24 -1.04825 0.00004 0.00000 0.00006 0.00006 -1.04820 D25 -1.02180 -0.00201 0.00000 -0.00272 -0.00272 -1.02452 D26 3.11633 0.00186 0.00000 0.00253 0.00252 3.11886 D27 1.04710 -0.00006 0.00000 -0.00008 -0.00008 1.04702 D28 -1.07037 0.00013 0.00000 0.00019 0.00019 -1.07018 D29 1.02416 0.00011 0.00000 0.00017 0.00017 1.02433 D30 3.11855 0.00013 0.00000 0.00018 0.00018 3.11873 D31 1.02412 0.00013 0.00000 0.00019 0.00019 1.02431 D32 3.11866 0.00011 0.00000 0.00016 0.00016 3.11882 D33 -1.07014 0.00012 0.00000 0.00018 0.00018 -1.06996 D34 3.11833 0.00014 0.00000 0.00020 0.00020 3.11853 D35 -1.07032 0.00011 0.00000 0.00017 0.00017 -1.07014 D36 1.02407 0.00013 0.00000 0.00019 0.00019 1.02426 Item Value Threshold Converged? Maximum Force 0.305094 0.000450 NO RMS Force 0.063296 0.000300 NO Maximum Displacement 0.160323 0.001800 NO RMS Displacement 0.070050 0.001200 NO Predicted change in Energy=-1.390613D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484606 0.693923 0.002432 2 1 0 -2.881497 1.730962 0.003094 3 1 0 -2.881454 0.173979 -0.894896 4 1 0 -2.882736 0.175729 0.900887 5 6 0 -0.335226 -0.793380 -0.033857 6 6 0 -0.335605 1.471350 1.271159 7 1 0 0.774892 -0.799180 -0.059267 8 1 0 -0.658884 -1.362530 0.863688 9 1 0 -0.702843 -1.334119 -0.931322 10 1 0 -0.659964 0.980587 2.213624 11 1 0 0.774497 1.495906 1.263980 12 1 0 -0.703035 2.519085 1.288393 13 6 0 -0.397489 1.445075 -1.300999 14 1 0 -0.742732 0.927033 -2.221171 15 1 0 -0.782083 2.486860 -1.336826 16 1 0 0.711867 1.494336 -1.338613 17 15 0 -0.893880 0.695604 -0.000413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110393 0.000000 3 H 1.110418 1.797382 0.000000 4 H 1.110969 1.795768 1.795784 0.000000 5 C 2.614044 3.585689 2.856650 2.881445 0.000000 6 C 2.613860 2.856038 3.585570 2.881599 2.613823 7 H 3.585735 4.446874 3.874814 3.905200 1.110424 8 H 2.881670 3.905166 3.223863 2.704282 1.110979 9 H 2.856490 3.874840 2.649911 3.223130 1.110398 10 H 2.881122 3.222533 3.904937 2.704033 2.881595 11 H 3.585587 3.874452 4.446820 3.905132 2.855993 12 H 2.856379 2.649307 3.874503 3.223751 3.585534 13 C 2.572785 2.820051 2.819696 3.554714 2.572976 14 H 2.834233 3.188726 2.626829 3.858927 2.812512 15 H 2.811907 2.602749 3.154691 3.842060 3.557722 16 H 3.557598 3.842972 3.853853 4.435680 2.834155 17 P 1.590730 2.241116 2.241125 2.244584 1.590687 6 7 8 9 10 6 C 0.000000 7 H 2.856317 0.000000 8 H 2.881218 1.795807 0.000000 9 H 3.585588 1.797315 1.795773 0.000000 10 H 1.110990 3.223727 2.704168 3.905175 0.000000 11 H 1.110397 2.649226 3.222649 3.874393 1.795843 12 H 1.110428 3.874447 3.905029 4.446832 1.795796 13 C 2.573036 2.820116 3.554833 2.820251 3.554886 14 H 3.557865 3.155444 3.842588 2.603480 4.435891 15 H 2.834111 3.854139 4.435678 3.843252 3.858687 16 H 2.812229 2.626960 3.858856 3.188644 3.842427 17 P 1.590707 2.241126 2.244506 2.241174 2.244525 11 12 13 14 15 11 H 0.000000 12 H 1.797386 0.000000 13 C 2.820506 2.819894 0.000000 14 H 3.843420 3.853991 1.110980 0.000000 15 H 3.188907 2.626606 1.111086 1.793509 0.000000 16 H 2.603347 3.154872 1.111086 1.793489 1.793598 17 P 2.241128 2.241099 1.581023 2.237894 2.237654 16 17 16 H 0.000000 17 P 2.237672 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1981851 4.1977645 4.1134038 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 290.1991346121 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.24D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000157 0.000234 -0.000392 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.706386628 A.U. after 11 cycles NFock= 11 Conv=0.76D-09 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.163937018 -0.002528549 0.004216598 2 1 -0.000431608 -0.010582291 -0.000024962 3 1 -0.000444615 0.005333318 0.009117807 4 1 -0.000954578 0.005225160 -0.009119578 5 6 0.055589243 -0.154349574 0.000557509 6 6 0.055448601 0.076997658 0.133800560 7 1 -0.009732639 -0.004127047 0.000120812 8 1 0.005065412 0.001115822 -0.009197703 9 1 0.005334690 0.001332946 0.009050432 10 1 0.005024818 0.007433375 -0.005579403 11 1 -0.009750242 0.001953485 0.003648854 12 1 0.005356374 -0.008472748 0.003382148 13 6 0.056227577 0.084860629 -0.147108927 14 1 0.004842614 0.007528127 0.005798786 15 1 0.005501859 -0.008612510 -0.003259632 16 1 -0.010062420 0.001507069 -0.003377060 17 15 -0.003078068 -0.004614870 0.007973757 ------------------------------------------------------------------- Cartesian Forces: Max 0.163937018 RMS 0.047313734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.179874528 RMS 0.037684142 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-01 DEPred=-1.39D-01 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0061D-01 Trust test= 9.68D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09885214 RMS(Int)= 0.02074600 Iteration 2 RMS(Cart)= 0.04117301 RMS(Int)= 0.00013298 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00013288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09834 -0.00973 -0.02289 0.00000 -0.02289 2.07545 R2 2.09839 -0.00971 -0.02278 0.00000 -0.02278 2.07561 R3 2.09943 -0.00947 -0.02145 0.00000 -0.02145 2.07797 R4 3.00604 0.16578 0.28974 0.00000 0.28974 3.29578 R5 2.09840 -0.00971 -0.02280 0.00000 -0.02280 2.07560 R6 2.09945 -0.00948 -0.02148 0.00000 -0.02148 2.07797 R7 2.09835 -0.00973 -0.02288 0.00000 -0.02288 2.07547 R8 3.00596 0.16580 0.28974 0.00000 0.28974 3.29571 R9 2.09947 -0.00948 -0.02149 0.00000 -0.02149 2.07797 R10 2.09835 -0.00973 -0.02287 0.00000 -0.02287 2.07548 R11 2.09840 -0.00971 -0.02279 0.00000 -0.02279 2.07561 R12 3.00600 0.16579 0.28975 0.00000 0.28975 3.29575 R13 2.09945 -0.00982 -0.02290 0.00000 -0.02290 2.07655 R14 2.09965 -0.00987 -0.02301 0.00000 -0.02301 2.07664 R15 2.09965 -0.00987 -0.02300 0.00000 -0.02300 2.07664 R16 2.98770 0.17987 0.30528 0.00000 0.30528 3.29298 A1 1.88604 -0.00438 -0.01896 0.00000 -0.01918 1.86687 A2 1.88289 -0.00463 -0.01971 0.00000 -0.01995 1.86294 A3 1.93526 0.00403 0.01800 0.00000 0.01775 1.95301 A4 1.88288 -0.00464 -0.01973 0.00000 -0.01997 1.86291 A5 1.93524 0.00403 0.01794 0.00000 0.01769 1.95294 A6 1.93939 0.00490 0.01999 0.00000 0.01973 1.95911 A7 1.88290 -0.00464 -0.01971 0.00000 -0.01996 1.86294 A8 1.88592 -0.00437 -0.01892 0.00000 -0.01913 1.86679 A9 1.93529 0.00402 0.01789 0.00000 0.01764 1.95293 A10 1.88288 -0.00463 -0.01970 0.00000 -0.01994 1.86293 A11 1.93932 0.00490 0.02000 0.00000 0.01973 1.95905 A12 1.93538 0.00403 0.01798 0.00000 0.01773 1.95311 A13 1.88297 -0.00464 -0.01972 0.00000 -0.01997 1.86301 A14 1.88286 -0.00464 -0.01972 0.00000 -0.01996 1.86290 A15 1.93931 0.00490 0.01998 0.00000 0.01971 1.95903 A16 1.88603 -0.00438 -0.01897 0.00000 -0.01918 1.86685 A17 1.93530 0.00404 0.01804 0.00000 0.01778 1.95308 A18 1.93523 0.00403 0.01793 0.00000 0.01768 1.95291 A19 1.87857 -0.00438 -0.01966 0.00000 -0.01989 1.85868 A20 1.87854 -0.00438 -0.01967 0.00000 -0.01990 1.85864 A21 1.94199 0.00409 0.01857 0.00000 0.01832 1.96031 A22 1.87857 -0.00439 -0.01970 0.00000 -0.01993 1.85864 A23 1.94155 0.00413 0.01870 0.00000 0.01845 1.96000 A24 1.94158 0.00414 0.01872 0.00000 0.01846 1.96004 A25 1.92864 -0.00107 -0.00403 0.00000 -0.00408 1.92456 A26 1.92842 -0.00105 -0.00394 0.00000 -0.00398 1.92444 A27 1.89224 0.00111 0.00420 0.00000 0.00422 1.89646 A28 1.92841 -0.00104 -0.00389 0.00000 -0.00393 1.92448 A29 1.89249 0.00110 0.00412 0.00000 0.00414 1.89662 A30 1.89253 0.00108 0.00405 0.00000 0.00406 1.89660 D1 -3.11977 -0.00130 -0.00512 0.00000 -0.00510 -3.12487 D2 1.02374 0.00146 0.00529 0.00000 0.00529 1.02903 D3 -1.04798 0.00008 0.00011 0.00000 0.00011 -1.04787 D4 -1.02455 -0.00148 -0.00541 0.00000 -0.00541 -1.02995 D5 3.11896 0.00128 0.00500 0.00000 0.00499 3.12395 D6 1.04724 -0.00010 -0.00018 0.00000 -0.00019 1.04705 D7 1.06943 -0.00140 -0.00529 0.00000 -0.00529 1.06414 D8 -1.07025 0.00136 0.00512 0.00000 0.00511 -1.06515 D9 3.14121 -0.00001 -0.00007 0.00000 -0.00007 3.14114 D10 3.11916 0.00129 0.00504 0.00000 0.00503 3.12419 D11 -1.02434 -0.00148 -0.00539 0.00000 -0.00539 -1.02973 D12 1.04752 -0.00011 -0.00023 0.00000 -0.00023 1.04729 D13 -1.07004 0.00137 0.00514 0.00000 0.00513 -1.06490 D14 1.06964 -0.00140 -0.00529 0.00000 -0.00529 1.06436 D15 3.14151 -0.00003 -0.00013 0.00000 -0.00013 3.14138 D16 1.02398 0.00147 0.00532 0.00000 0.00532 1.02930 D17 -3.11953 -0.00130 -0.00511 0.00000 -0.00510 -3.12462 D18 -1.04766 0.00007 0.00005 0.00000 0.00006 -1.04760 D19 1.06937 -0.00141 -0.00534 0.00000 -0.00534 1.06403 D20 -1.07044 0.00137 0.00515 0.00000 0.00514 -1.06530 D21 3.14091 -0.00001 -0.00006 0.00000 -0.00006 3.14085 D22 -3.11974 -0.00132 -0.00517 0.00000 -0.00515 -3.12489 D23 1.02364 0.00147 0.00533 0.00000 0.00533 1.02896 D24 -1.04820 0.00008 0.00011 0.00000 0.00012 -1.04808 D25 -1.02452 -0.00149 -0.00545 0.00000 -0.00545 -1.02996 D26 3.11886 0.00129 0.00505 0.00000 0.00503 3.12389 D27 1.04702 -0.00009 -0.00017 0.00000 -0.00017 1.04685 D28 -1.07018 0.00010 0.00039 0.00000 0.00039 -1.06979 D29 1.02433 0.00008 0.00033 0.00000 0.00033 1.02466 D30 3.11873 0.00009 0.00037 0.00000 0.00037 3.11910 D31 1.02431 0.00009 0.00038 0.00000 0.00038 1.02469 D32 3.11882 0.00008 0.00033 0.00000 0.00033 3.11914 D33 -1.06996 0.00008 0.00036 0.00000 0.00036 -1.06960 D34 3.11853 0.00010 0.00040 0.00000 0.00040 3.11893 D35 -1.07014 0.00008 0.00035 0.00000 0.00035 -1.06980 D36 1.02426 0.00009 0.00038 0.00000 0.00038 1.02464 Item Value Threshold Converged? Maximum Force 0.179875 0.000450 NO RMS Force 0.037684 0.000300 NO Maximum Displacement 0.318841 0.001800 NO RMS Displacement 0.139685 0.001200 NO Predicted change in Energy=-6.535128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637362 0.690874 0.007574 2 1 0 -3.050220 1.708599 0.009638 3 1 0 -3.050068 0.179410 -0.872475 4 1 0 -3.047342 0.181008 0.891378 5 6 0 -0.284124 -0.937450 -0.032198 6 6 0 -0.284506 1.542207 1.396624 7 1 0 0.813627 -0.964876 -0.056353 8 1 0 -0.595992 -1.514499 0.850357 9 1 0 -0.637853 -1.490328 -0.912791 10 1 0 -0.597193 1.068476 2.338411 11 1 0 0.813184 1.576526 1.408931 12 1 0 -0.638025 2.581501 1.432731 13 6 0 -0.346154 1.522492 -1.435245 14 1 0 -0.678623 1.024303 -2.356535 15 1 0 -0.716612 2.555724 -1.488131 16 1 0 0.749831 1.580838 -1.490212 17 15 0 -0.893342 0.696415 -0.001812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098281 0.000000 3 H 1.098366 1.765373 0.000000 4 H 1.099617 1.763805 1.763856 0.000000 5 C 2.861948 3.828134 3.099014 3.120788 0.000000 6 C 2.861845 3.098482 3.828101 3.121121 2.861857 7 H 3.828175 4.699058 4.111398 4.137430 1.098359 8 H 3.121081 4.137439 3.443830 2.980863 1.099614 9 H 3.098830 4.111389 2.934013 3.442968 1.098290 10 H 3.120525 3.442424 4.137248 2.980727 3.121144 11 H 3.828113 4.111126 4.699091 4.137510 3.098550 12 H 3.098853 2.933571 4.111200 3.443870 3.828091 13 C 2.832480 3.071529 3.071112 3.809090 2.832613 14 H 3.088179 3.419285 2.922334 4.107423 3.067026 15 H 3.066607 2.899424 3.386874 4.090677 3.809075 16 H 3.808999 4.087329 4.096929 4.695744 3.088145 17 P 1.744054 2.382597 2.382607 2.388126 1.744013 6 7 8 9 10 6 C 0.000000 7 H 3.098791 0.000000 8 H 3.120718 1.763869 0.000000 9 H 3.828121 1.765327 1.763810 0.000000 10 H 1.099617 3.443811 2.980951 4.137565 0.000000 11 H 1.098295 2.933561 3.442705 4.111142 1.763863 12 H 1.098368 4.111138 4.137408 4.699070 1.763851 13 C 2.832608 3.071390 3.809161 3.071665 3.809151 14 H 3.809168 3.387401 4.091027 2.899902 4.695861 15 H 3.088000 4.097103 4.695721 4.087512 4.107139 16 H 3.066784 2.922444 4.107385 3.419231 4.090885 17 P 1.744038 2.382563 2.388043 2.382645 2.388049 11 12 13 14 15 11 H 0.000000 12 H 1.765375 0.000000 13 C 3.071859 3.071152 0.000000 14 H 4.087685 4.096957 1.098865 0.000000 15 H 3.419367 2.922033 1.098911 1.760915 0.000000 16 H 2.899838 3.386896 1.098913 1.760888 1.760927 17 P 2.382650 2.382573 1.742569 2.387119 2.386925 16 17 16 H 0.000000 17 P 2.386956 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5464647 3.5463054 3.4990410 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.0215966385 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.52D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000429 0.000642 -0.001085 Rot= 1.000000 0.000000 0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.817168500 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042248315 -0.001652263 0.002696994 2 1 0.003490703 -0.001103430 -0.000161601 3 1 0.003487039 0.000720025 0.000909555 4 1 0.003573122 0.000876622 -0.001541435 5 6 0.013522978 -0.040122108 0.001821474 6 6 0.013395998 0.018630274 0.035617097 7 1 -0.002298902 0.002859441 -0.000062957 8 1 -0.000455125 0.003687838 -0.001460681 9 1 -0.000564645 0.003500946 0.000949064 10 1 -0.000467377 -0.000569474 -0.003919737 11 1 -0.002275563 -0.001389274 -0.002518474 12 1 -0.000535641 -0.002606120 -0.002539864 13 6 0.014260391 0.021511778 -0.037247748 14 1 -0.000798454 -0.001076879 0.003910263 15 1 -0.000622548 -0.002811174 0.002971767 16 1 -0.002343248 -0.001784249 0.002907123 17 15 0.000879587 0.001328046 -0.002330842 ------------------------------------------------------------------- Cartesian Forces: Max 0.042248315 RMS 0.012229380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033392097 RMS 0.007341158 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04947 0.04947 0.04947 0.05129 0.08365 Eigenvalues --- 0.08452 0.08452 0.08452 0.08472 0.08472 Eigenvalues --- 0.08472 0.08549 0.08550 0.08768 0.08769 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16288 0.16423 0.16424 0.31852 Eigenvalues --- 0.31858 0.31872 0.31904 0.31906 0.31909 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32045 0.46565 0.72203 0.72211 0.75390 RFO step: Lambda=-2.88883047D-03 EMin= 4.94658462D-02 Quartic linear search produced a step of 0.39772. Iteration 1 RMS(Cart)= 0.04362991 RMS(Int)= 0.00034451 Iteration 2 RMS(Cart)= 0.00031625 RMS(Int)= 0.00011391 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07545 -0.00234 -0.00910 -0.00426 -0.01336 2.06209 R2 2.07561 -0.00237 -0.00906 -0.00442 -0.01348 2.06213 R3 2.07797 -0.00298 -0.00853 -0.00698 -0.01551 2.06246 R4 3.29578 0.03171 0.11523 0.00766 0.12290 3.41868 R5 2.07560 -0.00237 -0.00907 -0.00439 -0.01346 2.06214 R6 2.07797 -0.00298 -0.00854 -0.00699 -0.01553 2.06244 R7 2.07547 -0.00234 -0.00910 -0.00428 -0.01338 2.06208 R8 3.29571 0.03172 0.11524 0.00766 0.12290 3.41861 R9 2.07797 -0.00298 -0.00855 -0.00698 -0.01553 2.06244 R10 2.07548 -0.00235 -0.00910 -0.00430 -0.01340 2.06208 R11 2.07561 -0.00238 -0.00906 -0.00443 -0.01349 2.06212 R12 3.29575 0.03171 0.11524 0.00766 0.12290 3.41865 R13 2.07655 -0.00255 -0.00911 -0.00508 -0.01419 2.06236 R14 2.07664 -0.00258 -0.00915 -0.00517 -0.01432 2.06233 R15 2.07664 -0.00258 -0.00915 -0.00518 -0.01433 2.06231 R16 3.29298 0.03339 0.12141 0.00520 0.12662 3.41960 A1 1.86687 0.00283 -0.00763 0.02462 0.01678 1.88365 A2 1.86294 0.00287 -0.00794 0.02615 0.01805 1.88098 A3 1.95301 -0.00274 0.00706 -0.02437 -0.01751 1.93549 A4 1.86291 0.00286 -0.00794 0.02603 0.01793 1.88084 A5 1.95294 -0.00272 0.00704 -0.02415 -0.01732 1.93562 A6 1.95911 -0.00240 0.00784 -0.02200 -0.01433 1.94478 A7 1.86294 0.00286 -0.00794 0.02601 0.01791 1.88085 A8 1.86679 0.00283 -0.00761 0.02467 0.01684 1.88364 A9 1.95293 -0.00271 0.00702 -0.02411 -0.01729 1.93564 A10 1.86293 0.00288 -0.00793 0.02617 0.01807 1.88101 A11 1.95905 -0.00241 0.00785 -0.02206 -0.01439 1.94467 A12 1.95311 -0.00275 0.00705 -0.02440 -0.01755 1.93557 A13 1.86301 0.00287 -0.00794 0.02611 0.01800 1.88101 A14 1.86290 0.00286 -0.00794 0.02603 0.01793 1.88082 A15 1.95903 -0.00240 0.00784 -0.02199 -0.01432 1.94471 A16 1.86685 0.00283 -0.00763 0.02463 0.01679 1.88364 A17 1.95308 -0.00274 0.00707 -0.02431 -0.01744 1.93564 A18 1.95291 -0.00272 0.00703 -0.02419 -0.01736 1.93555 A19 1.85868 0.00335 -0.00791 0.02935 0.02121 1.87989 A20 1.85864 0.00336 -0.00791 0.02938 0.02124 1.87988 A21 1.96031 -0.00307 0.00729 -0.02685 -0.01981 1.94051 A22 1.85864 0.00334 -0.00793 0.02932 0.02116 1.87980 A23 1.96000 -0.00304 0.00734 -0.02665 -0.01956 1.94045 A24 1.96004 -0.00304 0.00734 -0.02664 -0.01953 1.94051 A25 1.92456 -0.00053 -0.00162 -0.00744 -0.00922 1.91534 A26 1.92444 -0.00052 -0.00158 -0.00742 -0.00916 1.91528 A27 1.89646 0.00055 0.00168 0.00765 0.00939 1.90585 A28 1.92448 -0.00052 -0.00156 -0.00736 -0.00908 1.91540 A29 1.89662 0.00055 0.00165 0.00767 0.00937 1.90600 A30 1.89660 0.00054 0.00162 0.00759 0.00926 1.90586 D1 -3.12487 -0.00060 -0.00203 -0.00859 -0.01060 -3.13547 D2 1.02903 0.00076 0.00211 0.01055 0.01262 1.04165 D3 -1.04787 0.00009 0.00005 0.00103 0.00106 -1.04681 D4 -1.02995 -0.00077 -0.00215 -0.01079 -0.01290 -1.04285 D5 3.12395 0.00059 0.00198 0.00835 0.01032 3.13426 D6 1.04705 -0.00009 -0.00008 -0.00118 -0.00124 1.04581 D7 1.06414 -0.00068 -0.00210 -0.00969 -0.01176 1.05238 D8 -1.06515 0.00067 0.00203 0.00946 0.01146 -1.05369 D9 3.14114 0.00000 -0.00003 -0.00007 -0.00010 3.14104 D10 3.12419 0.00059 0.00200 0.00841 0.01039 3.13459 D11 -1.02973 -0.00077 -0.00215 -0.01077 -0.01287 -1.04261 D12 1.04729 -0.00009 -0.00009 -0.00120 -0.00128 1.04601 D13 -1.06490 0.00068 0.00204 0.00948 0.01149 -1.05341 D14 1.06436 -0.00068 -0.00210 -0.00970 -0.01177 1.05258 D15 3.14138 -0.00001 -0.00005 -0.00012 -0.00018 3.14120 D16 1.02930 0.00076 0.00212 0.01055 0.01262 1.04193 D17 -3.12462 -0.00060 -0.00203 -0.00863 -0.01064 -3.13527 D18 -1.04760 0.00008 0.00002 0.00094 0.00095 -1.04664 D19 1.06403 -0.00068 -0.00212 -0.00966 -0.01175 1.05228 D20 -1.06530 0.00068 0.00204 0.00954 0.01155 -1.05374 D21 3.14085 0.00000 -0.00003 -0.00009 -0.00011 3.14073 D22 -3.12489 -0.00060 -0.00205 -0.00856 -0.01060 -3.13549 D23 1.02896 0.00077 0.00212 0.01063 0.01271 1.04167 D24 -1.04808 0.00008 0.00005 0.00100 0.00104 -1.04704 D25 -1.02996 -0.00077 -0.00217 -0.01075 -0.01287 -1.04284 D26 3.12389 0.00059 0.00200 0.00845 0.01043 3.13432 D27 1.04685 -0.00009 -0.00007 -0.00118 -0.00123 1.04562 D28 -1.06979 0.00005 0.00015 0.00106 0.00121 -1.06858 D29 1.02466 0.00004 0.00013 0.00105 0.00118 1.02584 D30 3.11910 0.00005 0.00015 0.00110 0.00124 3.12034 D31 1.02469 0.00004 0.00015 0.00100 0.00115 1.02584 D32 3.11914 0.00004 0.00013 0.00099 0.00112 3.12026 D33 -1.06960 0.00004 0.00014 0.00104 0.00118 -1.06842 D34 3.11893 0.00005 0.00016 0.00107 0.00122 3.12016 D35 -1.06980 0.00004 0.00014 0.00105 0.00119 -1.06861 D36 1.02464 0.00005 0.00015 0.00110 0.00125 1.02589 Item Value Threshold Converged? Maximum Force 0.033392 0.000450 NO RMS Force 0.007341 0.000300 NO Maximum Displacement 0.122823 0.001800 NO RMS Displacement 0.043588 0.001200 NO Predicted change in Energy=-3.171463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.698389 0.687759 0.012564 2 1 0 -3.095653 1.704078 0.016636 3 1 0 -3.095499 0.175451 -0.865292 4 1 0 -3.081202 0.176889 0.897795 5 6 0 -0.265152 -0.995676 -0.028456 6 6 0 -0.265755 1.568344 1.448843 7 1 0 0.825781 -1.009139 -0.050370 8 1 0 -0.587276 -1.547562 0.856308 9 1 0 -0.625360 -1.534281 -0.906459 10 1 0 -0.588843 1.080291 2.370021 11 1 0 0.825158 1.593623 1.450206 12 1 0 -0.625581 2.598236 1.473856 13 6 0 -0.321246 1.560041 -1.500239 14 1 0 -0.662318 1.050930 -2.403308 15 1 0 -0.698399 2.583590 -1.533630 16 1 0 0.768479 1.606517 -1.536831 17 15 0 -0.889521 0.702128 -0.011750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091210 0.000000 3 H 1.091231 1.764793 0.000000 4 H 1.091407 1.763223 1.763145 0.000000 5 C 2.959101 3.911834 3.175327 3.187945 0.000000 6 C 2.959060 3.174581 3.911882 3.188502 2.959158 7 H 3.911930 4.769033 4.176576 4.191682 1.091236 8 H 3.188316 4.191678 3.496264 3.032345 1.091397 9 H 3.174824 4.176292 3.004407 3.494938 1.091208 10 H 3.187768 3.494513 4.191575 3.032398 3.188590 11 H 3.911877 4.176132 4.769097 4.191890 3.174853 12 H 3.175189 3.004041 4.176361 3.496404 3.911912 13 C 2.949619 3.165279 3.164921 3.909096 2.949743 14 H 3.180238 3.493401 3.008708 4.184762 3.160105 15 H 3.159881 2.987255 3.462931 4.169147 3.906968 16 H 3.906905 4.165848 4.174833 4.774021 3.180408 17 P 1.809088 2.423164 2.423274 2.430352 1.809049 6 7 8 9 10 6 C 0.000000 7 H 3.175297 0.000000 8 H 3.188000 1.763149 0.000000 9 H 3.911911 1.764787 1.763229 0.000000 10 H 1.091398 3.496451 3.032646 4.191974 0.000000 11 H 1.091206 3.004347 3.494958 4.176321 1.763226 12 H 1.091228 4.176466 4.191715 4.769024 1.763127 13 C 2.949616 3.165197 3.909128 3.165420 3.909051 14 H 3.906924 3.463328 4.169279 2.987514 4.773985 15 H 3.180103 4.175031 4.773947 4.165998 4.184543 16 H 3.159959 3.009070 4.184901 3.493532 4.169259 17 P 1.809074 2.423260 2.430223 2.423182 2.430277 11 12 13 14 15 11 H 0.000000 12 H 1.764780 0.000000 13 C 3.165517 3.164761 0.000000 14 H 4.166134 4.174675 1.091356 0.000000 15 H 3.493500 3.008404 1.091335 1.762580 0.000000 16 H 2.987602 3.462823 1.091329 1.762566 1.762502 17 P 2.423263 2.423203 1.809572 2.427516 2.427457 16 17 16 H 0.000000 17 P 2.427499 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3254198 3.3252965 3.3111094 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1479690453 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.31D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.002323 0.003454 -0.005858 Rot= 1.000000 0.000003 0.000011 -0.000017 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826278124 A.U. after 11 cycles NFock= 11 Conv=0.23D-09 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006219362 -0.000267922 0.000378750 2 1 0.001539825 0.002513251 -0.000159686 3 1 0.001537688 -0.001106622 -0.002256113 4 1 0.002063956 -0.001249858 0.002168311 5 6 0.002020735 -0.005890592 0.000281763 6 6 0.001939928 0.002758701 0.005243046 7 1 0.001799032 0.002322103 -0.000175300 8 1 -0.001847194 0.001453728 0.002239240 9 1 -0.001645134 0.001080884 -0.002200853 10 1 -0.001845320 -0.002664597 -0.000132635 11 1 0.001806812 -0.001026179 -0.002098692 12 1 -0.001632024 0.001363014 -0.002042342 13 6 0.002094612 0.003160458 -0.005503014 14 1 -0.001818772 -0.002634793 0.000113489 15 1 -0.001832955 0.001232062 0.002332673 16 1 0.001853950 -0.001311140 0.002275852 17 15 0.000184224 0.000267503 -0.000464490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219362 RMS 0.002327540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002936766 RMS 0.001559100 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= -9.11D-03 DEPred=-3.17D-03 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.1870D-01 Trust test= 2.87D+00 RLast= 2.73D-01 DXMaxT set to 8.19D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04947 0.04947 0.04947 0.05129 0.08416 Eigenvalues --- 0.08564 0.08565 0.08565 0.08601 0.08602 Eigenvalues --- 0.08602 0.08688 0.08689 0.08692 0.08692 Eigenvalues --- 0.14475 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16425 0.16426 0.29242 Eigenvalues --- 0.31852 0.31859 0.31873 0.31904 0.31906 Eigenvalues --- 0.31919 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.32613 0.72203 0.72211 0.75384 RFO step: Lambda=-1.13632260D-03 EMin= 4.94658080D-02 Quartic linear search produced a step of 0.10062. Iteration 1 RMS(Cart)= 0.01028713 RMS(Int)= 0.00018608 Iteration 2 RMS(Cart)= 0.00019483 RMS(Int)= 0.00008524 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06209 0.00178 -0.00134 0.00614 0.00480 2.06689 R2 2.06213 0.00178 -0.00136 0.00614 0.00479 2.06692 R3 2.06246 0.00162 -0.00156 0.00579 0.00423 2.06669 R4 3.41868 0.00108 0.01237 0.00150 0.01387 3.43255 R5 2.06214 0.00177 -0.00135 0.00614 0.00478 2.06692 R6 2.06244 0.00162 -0.00156 0.00580 0.00424 2.06668 R7 2.06208 0.00178 -0.00135 0.00615 0.00480 2.06689 R8 3.41861 0.00108 0.01237 0.00150 0.01387 3.43248 R9 2.06244 0.00163 -0.00156 0.00581 0.00424 2.06669 R10 2.06208 0.00178 -0.00135 0.00615 0.00480 2.06688 R11 2.06212 0.00178 -0.00136 0.00615 0.00480 2.06692 R12 3.41865 0.00108 0.01237 0.00150 0.01387 3.43252 R13 2.06236 0.00170 -0.00143 0.00595 0.00452 2.06688 R14 2.06233 0.00172 -0.00144 0.00600 0.00456 2.06689 R15 2.06231 0.00172 -0.00144 0.00601 0.00457 2.06688 R16 3.41960 0.00095 0.01274 0.00128 0.01402 3.43361 A1 1.88365 0.00231 0.00169 0.01406 0.01562 1.89927 A2 1.88098 0.00271 0.00182 0.01659 0.01825 1.89923 A3 1.93549 -0.00219 -0.00176 -0.01318 -0.01509 1.92040 A4 1.88084 0.00271 0.00180 0.01662 0.01827 1.89911 A5 1.93562 -0.00218 -0.00174 -0.01314 -0.01502 1.92059 A6 1.94478 -0.00294 -0.00144 -0.01839 -0.01999 1.92479 A7 1.88085 0.00271 0.00180 0.01660 0.01825 1.89910 A8 1.88364 0.00231 0.00169 0.01406 0.01563 1.89927 A9 1.93564 -0.00218 -0.00174 -0.01311 -0.01500 1.92064 A10 1.88101 0.00271 0.00182 0.01659 0.01825 1.89925 A11 1.94467 -0.00294 -0.00145 -0.01838 -0.01999 1.92468 A12 1.93557 -0.00219 -0.00177 -0.01320 -0.01511 1.92046 A13 1.88101 0.00271 0.00181 0.01658 0.01824 1.89924 A14 1.88082 0.00271 0.00180 0.01661 0.01826 1.89908 A15 1.94471 -0.00293 -0.00144 -0.01834 -0.01994 1.92476 A16 1.88364 0.00231 0.00169 0.01407 0.01563 1.89927 A17 1.93564 -0.00219 -0.00175 -0.01321 -0.01511 1.92053 A18 1.93555 -0.00218 -0.00175 -0.01315 -0.01504 1.92050 A19 1.87989 0.00279 0.00213 0.01703 0.01898 1.89887 A20 1.87988 0.00279 0.00214 0.01705 0.01901 1.89889 A21 1.94051 -0.00263 -0.00199 -0.01606 -0.01824 1.92227 A22 1.87980 0.00280 0.00213 0.01709 0.01904 1.89884 A23 1.94045 -0.00263 -0.00197 -0.01608 -0.01823 1.92222 A24 1.94051 -0.00263 -0.00197 -0.01608 -0.01823 1.92228 A25 1.91534 -0.00011 -0.00093 -0.00153 -0.00249 1.91285 A26 1.91528 -0.00012 -0.00092 -0.00155 -0.00250 1.91278 A27 1.90585 0.00012 0.00094 0.00153 0.00249 1.90834 A28 1.91540 -0.00012 -0.00091 -0.00152 -0.00246 1.91294 A29 1.90600 0.00012 0.00094 0.00155 0.00250 1.90850 A30 1.90586 0.00012 0.00093 0.00157 0.00251 1.90837 D1 -3.13547 -0.00016 -0.00107 -0.00213 -0.00318 -3.13865 D2 1.04165 0.00013 0.00127 0.00169 0.00297 1.04462 D3 -1.04681 -0.00001 0.00011 -0.00023 -0.00011 -1.04692 D4 -1.04285 -0.00014 -0.00130 -0.00183 -0.00313 -1.04598 D5 3.13426 0.00015 0.00104 0.00200 0.00302 3.13729 D6 1.04581 0.00001 -0.00012 0.00008 -0.00005 1.04575 D7 1.05238 -0.00014 -0.00118 -0.00194 -0.00312 1.04926 D8 -1.05369 0.00014 0.00115 0.00188 0.00303 -1.05066 D9 3.14104 0.00000 -0.00001 -0.00004 -0.00005 3.14099 D10 3.13459 0.00015 0.00105 0.00200 0.00303 3.13762 D11 -1.04261 -0.00014 -0.00130 -0.00184 -0.00314 -1.04575 D12 1.04601 0.00001 -0.00013 0.00010 -0.00003 1.04598 D13 -1.05341 0.00014 0.00116 0.00188 0.00303 -1.05038 D14 1.05258 -0.00015 -0.00118 -0.00196 -0.00314 1.04944 D15 3.14120 0.00000 -0.00002 -0.00001 -0.00003 3.14117 D16 1.04193 0.00013 0.00127 0.00168 0.00296 1.04488 D17 -3.13527 -0.00016 -0.00107 -0.00216 -0.00321 -3.13848 D18 -1.04664 -0.00001 0.00010 -0.00021 -0.00010 -1.04675 D19 1.05228 -0.00014 -0.00118 -0.00191 -0.00309 1.04919 D20 -1.05374 0.00015 0.00116 0.00192 0.00308 -1.05067 D21 3.14073 0.00000 -0.00001 -0.00002 -0.00003 3.14071 D22 -3.13549 -0.00016 -0.00107 -0.00210 -0.00315 -3.13864 D23 1.04167 0.00013 0.00128 0.00173 0.00301 1.04468 D24 -1.04704 -0.00001 0.00010 -0.00020 -0.00009 -1.04713 D25 -1.04284 -0.00014 -0.00130 -0.00181 -0.00311 -1.04594 D26 3.13432 0.00015 0.00105 0.00202 0.00306 3.13738 D27 1.04562 0.00001 -0.00012 0.00009 -0.00004 1.04557 D28 -1.06858 0.00003 0.00012 0.00074 0.00086 -1.06772 D29 1.02584 0.00003 0.00012 0.00073 0.00085 1.02669 D30 3.12034 0.00003 0.00012 0.00075 0.00088 3.12122 D31 1.02584 0.00003 0.00012 0.00071 0.00082 1.02667 D32 3.12026 0.00003 0.00011 0.00070 0.00081 3.12107 D33 -1.06842 0.00003 0.00012 0.00073 0.00085 -1.06757 D34 3.12016 0.00003 0.00012 0.00074 0.00087 3.12102 D35 -1.06861 0.00003 0.00012 0.00073 0.00085 -1.06776 D36 1.02589 0.00004 0.00013 0.00076 0.00089 1.02678 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.030940 0.001800 NO RMS Displacement 0.010365 0.001200 NO Predicted change in Energy=-5.985855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704356 0.687275 0.013197 2 1 0 -3.088444 1.711356 0.017977 3 1 0 -3.088259 0.170564 -0.871082 4 1 0 -3.064830 0.171136 0.907466 5 6 0 -0.263312 -1.001404 -0.027853 6 6 0 -0.264103 1.570810 1.454114 7 1 0 0.830250 -0.999820 -0.048988 8 1 0 -0.597950 -1.534360 0.866590 9 1 0 -0.632538 -1.529148 -0.911849 10 1 0 -0.599739 1.064952 2.363792 11 1 0 0.829454 1.587804 1.442881 12 1 0 -0.632885 2.600454 1.466648 13 6 0 -0.317638 1.565484 -1.509685 14 1 0 -0.669221 1.042051 -2.403380 15 1 0 -0.704312 2.588483 -1.525407 16 1 0 0.775334 1.601532 -1.529440 17 15 0 -0.888228 0.704053 -0.015090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093750 0.000000 3 H 1.093765 1.778895 0.000000 4 H 1.093644 1.778771 1.778702 0.000000 5 C 2.968505 3.916956 3.172518 3.177763 0.000000 6 C 2.968452 3.171615 3.917024 3.178361 2.968588 7 H 3.917090 4.765619 4.171372 4.178228 1.093767 8 H 3.178189 4.178203 3.482515 2.999314 1.093642 9 H 3.171856 4.170962 2.986846 3.480936 1.093750 10 H 3.177632 3.480566 4.178165 2.999410 3.178518 11 H 3.916984 4.170797 4.765655 4.178404 3.171939 12 H 3.172344 2.986455 4.171115 3.482617 3.917078 13 C 2.964261 3.167396 3.167010 3.915851 2.964404 14 H 3.179227 3.487633 2.993187 4.178413 3.159683 15 H 3.159441 2.972452 3.457987 4.163469 3.914644 16 H 3.914568 4.163574 4.172344 4.767746 3.179438 17 P 1.816426 2.420063 2.420221 2.423366 1.816388 6 7 8 9 10 6 C 0.000000 7 H 3.172548 0.000000 8 H 3.177848 1.778699 0.000000 9 H 3.917048 1.778895 1.778783 0.000000 10 H 1.093644 3.482766 2.999673 4.178547 0.000000 11 H 1.093747 2.986883 3.481020 4.171039 1.778776 12 H 1.093766 4.171317 4.178274 4.765591 1.778688 13 C 2.964286 3.167344 3.915902 3.167542 3.915856 14 H 3.914583 3.458440 4.163613 2.972722 4.767733 15 H 3.179148 4.172602 4.767682 4.163711 4.178271 16 H 3.159583 2.993624 4.178599 3.487791 4.163652 17 P 1.816413 2.420227 2.423244 2.420071 2.423334 11 12 13 14 15 11 H 0.000000 12 H 1.778893 0.000000 13 C 3.167643 3.166875 0.000000 14 H 4.163844 4.172176 1.093748 0.000000 15 H 3.487769 2.992931 1.093750 1.778628 0.000000 16 H 2.972846 3.457957 1.093745 1.778631 1.778606 17 P 2.420150 2.420141 1.816990 2.422011 2.421974 16 17 16 H 0.000000 17 P 2.422017 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3082375 3.3080704 3.3016440 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5624197080 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000910 0.001350 -0.002243 Rot= 1.000000 0.000004 0.000007 -0.000011 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826984402 A.U. after 11 cycles NFock= 11 Conv=0.92D-10 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100403 -0.000038179 -0.000007091 2 1 0.000440007 -0.000086957 -0.000010914 3 1 0.000439989 0.000063803 0.000067461 4 1 0.000588513 0.000003179 -0.000004476 5 6 0.000408742 -0.001019576 0.000006008 6 6 0.000347193 0.000548573 0.000889662 7 1 -0.000239739 0.000379110 -0.000008851 8 1 -0.000205813 0.000550543 0.000009381 9 1 -0.000103761 0.000429114 0.000080808 10 1 -0.000203153 -0.000285201 -0.000472960 11 1 -0.000237369 -0.000190794 -0.000330895 12 1 -0.000094767 -0.000284004 -0.000335034 13 6 0.000337342 0.000505617 -0.000876280 14 1 -0.000177324 -0.000177815 0.000472080 15 1 -0.000094316 -0.000291511 0.000439515 16 1 -0.000228416 -0.000286258 0.000392871 17 15 0.000123274 0.000180354 -0.000311283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100403 RMS 0.000396651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645877 RMS 0.000284896 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.06D-04 DEPred=-5.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 1.3769D+00 2.7842D-01 Trust test= 1.18D+00 RLast= 9.28D-02 DXMaxT set to 8.19D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04947 0.04947 0.04947 0.05125 0.08173 Eigenvalues --- 0.08667 0.08668 0.08697 0.08698 0.08698 Eigenvalues --- 0.08717 0.08717 0.08717 0.08825 0.08826 Eigenvalues --- 0.11894 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16426 0.16426 0.29744 Eigenvalues --- 0.31852 0.31859 0.31875 0.31904 0.31906 Eigenvalues --- 0.31920 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.34107 0.72203 0.72211 0.75385 RFO step: Lambda=-1.87264367D-05 EMin= 4.94655509D-02 Quartic linear search produced a step of 0.15091. Iteration 1 RMS(Cart)= 0.00297960 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 -0.00024 0.00072 -0.00161 -0.00089 2.06600 R2 2.06692 -0.00024 0.00072 -0.00162 -0.00090 2.06602 R3 2.06669 -0.00020 0.00064 -0.00140 -0.00076 2.06593 R4 3.43255 -0.00037 0.00209 -0.00159 0.00051 3.43305 R5 2.06692 -0.00024 0.00072 -0.00162 -0.00089 2.06603 R6 2.06668 -0.00020 0.00064 -0.00140 -0.00076 2.06593 R7 2.06689 -0.00024 0.00072 -0.00162 -0.00089 2.06600 R8 3.43248 -0.00037 0.00209 -0.00159 0.00050 3.43298 R9 2.06669 -0.00020 0.00064 -0.00140 -0.00076 2.06593 R10 2.06688 -0.00024 0.00072 -0.00161 -0.00089 2.06599 R11 2.06692 -0.00024 0.00072 -0.00162 -0.00090 2.06602 R12 3.43252 -0.00037 0.00209 -0.00159 0.00050 3.43303 R13 2.06688 -0.00024 0.00068 -0.00160 -0.00092 2.06596 R14 2.06689 -0.00025 0.00069 -0.00162 -0.00093 2.06596 R15 2.06688 -0.00025 0.00069 -0.00162 -0.00093 2.06595 R16 3.43361 -0.00052 0.00212 -0.00180 0.00032 3.43393 A1 1.89927 0.00038 0.00236 0.00076 0.00310 1.90237 A2 1.89923 0.00049 0.00275 0.00090 0.00362 1.90285 A3 1.92040 -0.00034 -0.00228 -0.00030 -0.00261 1.91780 A4 1.89911 0.00049 0.00276 0.00093 0.00365 1.90276 A5 1.92059 -0.00034 -0.00227 -0.00030 -0.00259 1.91800 A6 1.92479 -0.00065 -0.00302 -0.00192 -0.00497 1.91982 A7 1.89910 0.00049 0.00275 0.00092 0.00365 1.90275 A8 1.89927 0.00038 0.00236 0.00076 0.00310 1.90236 A9 1.92064 -0.00034 -0.00226 -0.00030 -0.00259 1.91806 A10 1.89925 0.00049 0.00275 0.00089 0.00361 1.90287 A11 1.92468 -0.00064 -0.00302 -0.00191 -0.00496 1.91972 A12 1.92046 -0.00034 -0.00228 -0.00030 -0.00261 1.91785 A13 1.89924 0.00049 0.00275 0.00090 0.00362 1.90287 A14 1.89908 0.00049 0.00276 0.00093 0.00365 1.90273 A15 1.92476 -0.00064 -0.00301 -0.00192 -0.00496 1.91981 A16 1.89927 0.00038 0.00236 0.00076 0.00310 1.90237 A17 1.92053 -0.00034 -0.00228 -0.00032 -0.00262 1.91791 A18 1.92050 -0.00034 -0.00227 -0.00029 -0.00259 1.91792 A19 1.89887 0.00049 0.00286 0.00091 0.00375 1.90262 A20 1.89889 0.00049 0.00287 0.00092 0.00376 1.90265 A21 1.92227 -0.00048 -0.00275 -0.00090 -0.00368 1.91859 A22 1.89884 0.00049 0.00287 0.00093 0.00377 1.90261 A23 1.92222 -0.00048 -0.00275 -0.00090 -0.00368 1.91854 A24 1.92228 -0.00048 -0.00275 -0.00090 -0.00369 1.91859 A25 1.91285 -0.00005 -0.00038 -0.00052 -0.00090 1.91195 A26 1.91278 -0.00006 -0.00038 -0.00052 -0.00090 1.91188 A27 1.90834 0.00005 0.00038 0.00051 0.00089 1.90923 A28 1.91294 -0.00006 -0.00037 -0.00052 -0.00090 1.91204 A29 1.90850 0.00006 0.00038 0.00052 0.00090 1.90940 A30 1.90837 0.00006 0.00038 0.00053 0.00091 1.90928 D1 -3.13865 -0.00009 -0.00048 -0.00097 -0.00145 -3.14010 D2 1.04462 0.00004 0.00045 0.00032 0.00077 1.04538 D3 -1.04692 -0.00003 -0.00002 -0.00033 -0.00035 -1.04726 D4 -1.04598 -0.00005 -0.00047 -0.00041 -0.00088 -1.04687 D5 3.13729 0.00009 0.00046 0.00088 0.00133 3.13861 D6 1.04575 0.00002 -0.00001 0.00023 0.00021 1.04597 D7 1.04926 -0.00007 -0.00047 -0.00067 -0.00114 1.04812 D8 -1.05066 0.00007 0.00046 0.00061 0.00107 -1.04959 D9 3.14099 0.00000 -0.00001 -0.00003 -0.00004 3.14095 D10 3.13762 0.00009 0.00046 0.00087 0.00132 3.13894 D11 -1.04575 -0.00005 -0.00047 -0.00042 -0.00089 -1.04664 D12 1.04598 0.00002 -0.00001 0.00024 0.00023 1.04621 D13 -1.05038 0.00007 0.00046 0.00061 0.00107 -1.04931 D14 1.04944 -0.00007 -0.00047 -0.00067 -0.00115 1.04830 D15 3.14117 0.00000 0.00000 -0.00002 -0.00003 3.14115 D16 1.04488 0.00004 0.00045 0.00031 0.00076 1.04565 D17 -3.13848 -0.00009 -0.00048 -0.00097 -0.00145 -3.13993 D18 -1.04675 -0.00002 -0.00002 -0.00032 -0.00033 -1.04708 D19 1.04919 -0.00007 -0.00047 -0.00064 -0.00111 1.04808 D20 -1.05067 0.00007 0.00046 0.00064 0.00110 -1.04957 D21 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D22 -3.13864 -0.00009 -0.00048 -0.00094 -0.00142 -3.14005 D23 1.04468 0.00005 0.00045 0.00034 0.00080 1.04548 D24 -1.04713 -0.00002 -0.00001 -0.00031 -0.00032 -1.04744 D25 -1.04594 -0.00005 -0.00047 -0.00039 -0.00086 -1.04680 D26 3.13738 0.00009 0.00046 0.00089 0.00135 3.13873 D27 1.04557 0.00002 -0.00001 0.00025 0.00024 1.04581 D28 -1.06772 0.00003 0.00013 0.00061 0.00074 -1.06698 D29 1.02669 0.00003 0.00013 0.00061 0.00074 1.02742 D30 3.12122 0.00003 0.00013 0.00061 0.00075 3.12197 D31 1.02667 0.00003 0.00012 0.00060 0.00073 1.02740 D32 3.12107 0.00003 0.00012 0.00060 0.00072 3.12180 D33 -1.06757 0.00003 0.00013 0.00060 0.00073 -1.06684 D34 3.12102 0.00003 0.00013 0.00061 0.00074 3.12177 D35 -1.06776 0.00003 0.00013 0.00061 0.00074 -1.06702 D36 1.02678 0.00003 0.00013 0.00061 0.00074 1.02753 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.012197 0.001800 NO RMS Displacement 0.002984 0.001200 NO Predicted change in Energy=-2.193055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704090 0.687141 0.013269 2 1 0 -3.085834 1.711595 0.018627 3 1 0 -3.085582 0.169800 -0.871099 4 1 0 -3.058375 0.170114 0.909004 5 6 0 -0.263395 -1.001160 -0.027684 6 6 0 -0.264329 1.570639 1.453999 7 1 0 0.829699 -0.997202 -0.048266 8 1 0 -0.600950 -1.528643 0.868415 9 1 0 -0.634090 -1.526950 -0.911645 10 1 0 -0.602917 1.060626 2.359769 11 1 0 0.828763 1.585950 1.441057 12 1 0 -0.634569 2.599276 1.464781 13 6 0 -0.317090 1.566312 -1.511129 14 1 0 -0.670929 1.040768 -2.402094 15 1 0 -0.704891 2.588410 -1.522997 16 1 0 0.775527 1.599739 -1.527726 17 15 0 -0.887725 0.704806 -0.016389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093291 1.780096 0.000000 4 H 1.093241 1.780362 1.780311 0.000000 5 C 2.968001 3.915015 3.169738 3.171937 0.000000 6 C 2.967946 3.168761 3.915086 3.172567 2.968086 7 H 3.915158 4.761664 4.167537 4.170864 1.093294 8 H 3.172408 4.170843 3.476207 2.987702 1.093241 9 H 3.169001 4.167088 2.981680 3.474471 1.093279 10 H 3.171826 3.474130 4.170816 2.987810 3.172723 11 H 3.915034 4.166913 4.761685 4.171033 3.169093 12 H 3.169552 2.981281 4.167271 3.476285 3.915145 13 C 2.965552 3.166576 3.166138 3.914212 2.965704 14 H 3.176913 3.484489 2.988826 4.173884 3.158066 15 H 3.157805 2.968888 3.455768 4.159528 3.913553 16 H 3.913468 4.160988 4.169418 4.762382 3.177131 17 P 1.816694 2.417960 2.418127 2.419498 1.816655 6 7 8 9 10 6 C 0.000000 7 H 3.169779 0.000000 8 H 3.172030 1.780306 0.000000 9 H 3.915106 1.780094 1.780369 0.000000 10 H 1.093241 3.476446 2.988052 4.171172 0.000000 11 H 1.093276 2.981737 3.474578 4.167169 1.780367 12 H 1.093292 4.167498 4.170911 4.761633 1.780295 13 C 2.965600 3.166495 3.914275 3.166724 3.914239 14 H 3.913508 3.456257 4.159688 2.969171 4.762391 15 H 3.176863 4.169701 4.762330 4.161124 4.173775 16 H 3.157979 2.989287 4.174081 3.484647 4.159732 17 P 1.816680 2.418138 2.419383 2.417965 2.419473 11 12 13 14 15 11 H 0.000000 12 H 1.780093 0.000000 13 C 3.166823 3.166046 0.000000 14 H 4.161263 4.169292 1.093260 0.000000 15 H 3.484629 2.988625 1.093260 1.780214 0.000000 16 H 2.969292 3.455798 1.093254 1.780226 1.780205 17 P 2.418035 2.418050 1.817158 2.418980 2.418938 16 17 16 H 0.000000 17 P 2.418977 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3090499 3.3088773 3.3052067 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6364125142 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000377 0.000562 -0.000890 Rot= 1.000000 0.000003 0.000006 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827007147 A.U. after 9 cycles NFock= 9 Conv=0.34D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132358 -0.000036912 -0.000000211 2 1 -0.000011767 0.000005618 0.000026508 3 1 -0.000012103 -0.000017195 0.000005906 4 1 0.000025253 -0.000014615 0.000023775 5 6 -0.000030551 0.000130869 0.000037457 6 6 -0.000083409 -0.000059765 -0.000093094 7 1 0.000007591 -0.000010865 0.000018373 8 1 -0.000021506 0.000018496 0.000025985 9 1 -0.000020082 -0.000020644 0.000009137 10 1 -0.000021347 -0.000031854 -0.000003410 11 1 0.000009779 -0.000016578 0.000020907 12 1 -0.000012967 0.000003153 0.000019098 13 6 -0.000076812 -0.000120182 0.000206582 14 1 -0.000047480 0.000014531 -0.000007731 15 1 0.000030162 0.000027535 0.000028828 16 1 0.000016511 -0.000045055 -0.000017663 17 15 0.000116369 0.000173461 -0.000300448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300448 RMS 0.000072842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255522 RMS 0.000048810 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.27D-05 DEPred=-2.19D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.3769D+00 5.6021D-02 Trust test= 1.04D+00 RLast= 1.87D-02 DXMaxT set to 8.19D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04945 0.04947 0.04947 0.05052 0.07573 Eigenvalues --- 0.08659 0.08661 0.08720 0.08728 0.08728 Eigenvalues --- 0.08728 0.08737 0.08737 0.08852 0.08852 Eigenvalues --- 0.13362 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16081 0.16426 0.16426 0.27289 Eigenvalues --- 0.31852 0.31859 0.31875 0.31904 0.31906 Eigenvalues --- 0.31920 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.34659 0.72203 0.72211 0.75359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.79729450D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04398 -0.04398 Iteration 1 RMS(Cart)= 0.00073762 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 -0.00004 0.00006 0.00002 2.06602 R2 2.06602 0.00001 -0.00004 0.00005 0.00001 2.06603 R3 2.06593 0.00002 -0.00003 0.00009 0.00005 2.06598 R4 3.43305 -0.00013 0.00002 -0.00055 -0.00053 3.43252 R5 2.06603 0.00001 -0.00004 0.00005 0.00001 2.06604 R6 2.06593 0.00002 -0.00003 0.00009 0.00005 2.06598 R7 2.06600 0.00001 -0.00004 0.00006 0.00002 2.06601 R8 3.43298 -0.00013 0.00002 -0.00055 -0.00053 3.43245 R9 2.06593 0.00002 -0.00003 0.00009 0.00005 2.06598 R10 2.06599 0.00001 -0.00004 0.00006 0.00002 2.06601 R11 2.06602 0.00001 -0.00004 0.00005 0.00001 2.06604 R12 3.43303 -0.00013 0.00002 -0.00055 -0.00053 3.43250 R13 2.06596 0.00001 -0.00004 0.00008 0.00004 2.06600 R14 2.06596 0.00002 -0.00004 0.00008 0.00004 2.06600 R15 2.06595 0.00001 -0.00004 0.00008 0.00004 2.06599 R16 3.43393 -0.00026 0.00001 -0.00072 -0.00071 3.43322 A1 1.90237 0.00000 0.00014 0.00001 0.00015 1.90252 A2 1.90285 0.00001 0.00016 -0.00014 0.00002 1.90287 A3 1.91780 0.00002 -0.00011 0.00028 0.00016 1.91796 A4 1.90276 0.00001 0.00016 -0.00013 0.00003 1.90279 A5 1.91800 0.00002 -0.00011 0.00028 0.00017 1.91817 A6 1.91982 -0.00006 -0.00022 -0.00031 -0.00053 1.91930 A7 1.90275 0.00001 0.00016 -0.00013 0.00003 1.90278 A8 1.90236 0.00000 0.00014 0.00001 0.00015 1.90251 A9 1.91806 0.00002 -0.00011 0.00028 0.00017 1.91823 A10 1.90287 0.00001 0.00016 -0.00014 0.00002 1.90288 A11 1.91972 -0.00006 -0.00022 -0.00031 -0.00053 1.91919 A12 1.91785 0.00002 -0.00011 0.00028 0.00016 1.91801 A13 1.90287 0.00001 0.00016 -0.00014 0.00002 1.90288 A14 1.90273 0.00001 0.00016 -0.00012 0.00004 1.90277 A15 1.91981 -0.00006 -0.00022 -0.00031 -0.00053 1.91928 A16 1.90237 0.00000 0.00014 0.00001 0.00015 1.90252 A17 1.91791 0.00002 -0.00012 0.00028 0.00016 1.91807 A18 1.91792 0.00002 -0.00011 0.00028 0.00017 1.91809 A19 1.90262 0.00001 0.00016 -0.00008 0.00008 1.90270 A20 1.90265 0.00001 0.00017 -0.00008 0.00009 1.90273 A21 1.91859 -0.00001 -0.00016 0.00007 -0.00009 1.91850 A22 1.90261 0.00001 0.00017 -0.00008 0.00009 1.90270 A23 1.91854 -0.00001 -0.00016 0.00008 -0.00009 1.91845 A24 1.91859 -0.00001 -0.00016 0.00008 -0.00008 1.91851 A25 1.91195 -0.00004 -0.00004 -0.00042 -0.00046 1.91150 A26 1.91188 -0.00004 -0.00004 -0.00042 -0.00046 1.91142 A27 1.90923 0.00004 0.00004 0.00042 0.00046 1.90968 A28 1.91204 -0.00004 -0.00004 -0.00042 -0.00046 1.91159 A29 1.90940 0.00004 0.00004 0.00042 0.00046 1.90986 A30 1.90928 0.00004 0.00004 0.00042 0.00046 1.90975 D1 -3.14010 -0.00006 -0.00006 -0.00074 -0.00080 -3.14090 D2 1.04538 0.00003 0.00003 0.00029 0.00032 1.04570 D3 -1.04726 -0.00002 -0.00002 -0.00023 -0.00025 -1.04751 D4 -1.04687 -0.00003 -0.00004 -0.00037 -0.00041 -1.04728 D5 3.13861 0.00006 0.00006 0.00065 0.00071 3.13933 D6 1.04597 0.00001 0.00001 0.00014 0.00015 1.04612 D7 1.04812 -0.00005 -0.00005 -0.00055 -0.00060 1.04752 D8 -1.04959 0.00004 0.00005 0.00048 0.00053 -1.04906 D9 3.14095 0.00000 0.00000 -0.00004 -0.00004 3.14091 D10 3.13894 0.00006 0.00006 0.00065 0.00071 3.13965 D11 -1.04664 -0.00003 -0.00004 -0.00037 -0.00041 -1.04706 D12 1.04621 0.00001 0.00001 0.00014 0.00015 1.04636 D13 -1.04931 0.00004 0.00005 0.00048 0.00053 -1.04878 D14 1.04830 -0.00005 -0.00005 -0.00055 -0.00060 1.04770 D15 3.14115 0.00000 0.00000 -0.00003 -0.00003 3.14112 D16 1.04565 0.00003 0.00003 0.00029 0.00032 1.04597 D17 -3.13993 -0.00006 -0.00006 -0.00074 -0.00080 -3.14074 D18 -1.04708 -0.00002 -0.00001 -0.00022 -0.00024 -1.04732 D19 1.04808 -0.00005 -0.00005 -0.00052 -0.00057 1.04751 D20 -1.04957 0.00005 0.00005 0.00051 0.00055 -1.04901 D21 3.14070 0.00000 0.00000 -0.00001 -0.00001 3.14069 D22 -3.14005 -0.00006 -0.00006 -0.00072 -0.00078 -3.14083 D23 1.04548 0.00003 0.00004 0.00031 0.00035 1.04583 D24 -1.04744 -0.00002 -0.00001 -0.00020 -0.00022 -1.04766 D25 -1.04680 -0.00003 -0.00004 -0.00035 -0.00039 -1.04719 D26 3.13873 0.00006 0.00006 0.00068 0.00074 3.13947 D27 1.04581 0.00001 0.00001 0.00016 0.00017 1.04598 D28 -1.06698 0.00003 0.00003 0.00060 0.00064 -1.06634 D29 1.02742 0.00003 0.00003 0.00060 0.00063 1.02806 D30 3.12197 0.00003 0.00003 0.00060 0.00063 3.12260 D31 1.02740 0.00003 0.00003 0.00060 0.00063 1.02803 D32 3.12180 0.00003 0.00003 0.00059 0.00063 3.12242 D33 -1.06684 0.00003 0.00003 0.00060 0.00063 -1.06621 D34 3.12177 0.00003 0.00003 0.00060 0.00064 3.12240 D35 -1.06702 0.00003 0.00003 0.00060 0.00063 -1.06639 D36 1.02753 0.00003 0.00003 0.00060 0.00063 1.02816 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002926 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-6.616919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703551 0.687037 0.013316 2 1 0 -3.085725 1.711337 0.019056 3 1 0 -3.085410 0.169478 -0.870775 4 1 0 -3.056827 0.169791 0.909357 5 6 0 -0.263572 -1.000653 -0.027552 6 6 0 -0.264618 1.570351 1.453632 7 1 0 0.829536 -0.997095 -0.047810 8 1 0 -0.601624 -1.527253 0.868914 9 1 0 -0.634346 -1.526940 -0.911196 10 1 0 -0.603742 1.059598 2.358820 11 1 0 0.828491 1.585590 1.441268 12 1 0 -0.634942 2.598960 1.464936 13 6 0 -0.316964 1.566496 -1.511454 14 1 0 -0.671363 1.041216 -2.402376 15 1 0 -0.704324 2.588788 -1.522947 16 1 0 0.775686 1.599348 -1.528276 17 15 0 -0.887481 0.705173 -0.017020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093289 0.000000 3 H 1.093298 1.780205 0.000000 4 H 1.093269 1.780403 1.780361 0.000000 5 C 2.967063 3.914283 3.169069 3.170174 0.000000 6 C 2.967010 3.168049 3.914356 3.170841 2.967149 7 H 3.914427 4.761234 4.167129 4.169125 1.093302 8 H 3.170683 4.169111 3.474854 2.984898 1.093269 9 H 3.168284 4.166662 2.981138 3.472999 1.093288 10 H 3.170077 3.472679 4.169086 2.985017 3.170981 11 H 3.914302 4.166484 4.761254 4.169306 3.168389 12 H 3.168878 2.980735 4.166860 3.474918 3.914415 13 C 2.965496 3.166935 3.166453 3.913816 2.965649 14 H 3.176602 3.484472 2.988872 4.173415 3.158372 15 H 3.158111 2.969641 3.456583 4.159558 3.913382 16 H 3.913298 4.161403 4.169521 4.761706 3.176828 17 P 1.816414 2.417839 2.418008 2.418857 1.816374 6 7 8 9 10 6 C 0.000000 7 H 3.169114 0.000000 8 H 3.170271 1.780356 0.000000 9 H 3.914374 1.780203 1.780410 0.000000 10 H 1.093269 3.475074 2.985234 4.169427 0.000000 11 H 1.093285 2.981210 3.473127 4.166752 1.780410 12 H 1.093299 4.167098 4.169171 4.761203 1.780347 13 C 2.965551 3.166815 3.913882 3.167079 3.913848 14 H 3.913340 3.457078 4.159716 2.969919 4.761712 15 H 3.176568 4.169809 4.761653 4.161533 4.173326 16 H 3.158298 2.989347 4.173624 3.484632 4.159767 17 P 1.816400 2.418018 2.418743 2.417842 2.418830 11 12 13 14 15 11 H 0.000000 12 H 1.780201 0.000000 13 C 3.167176 3.166384 0.000000 14 H 4.161671 4.169412 1.093279 0.000000 15 H 3.484609 2.988706 1.093279 1.780298 0.000000 16 H 2.970045 3.456647 1.093273 1.780313 1.780294 17 P 2.417912 2.417932 1.816783 2.418586 2.418547 16 17 16 H 0.000000 17 P 2.418588 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3096219 3.3094505 3.3071593 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6713062878 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000182 0.000270 -0.000400 Rot= 1.000000 0.000003 0.000004 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827008170 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048901 -0.000033647 -0.000000727 2 1 -0.000020460 -0.000005697 0.000019958 3 1 -0.000020890 -0.000006985 0.000012689 4 1 0.000000249 -0.000003487 0.000003548 5 6 -0.000002040 0.000051931 0.000032185 6 6 -0.000050489 -0.000018766 -0.000028173 7 1 0.000000235 -0.000022858 0.000012955 8 1 -0.000002033 -0.000000218 0.000005494 9 1 -0.000006187 -0.000024734 0.000015285 10 1 -0.000002617 -0.000003933 0.000002761 11 1 0.000001978 -0.000004969 0.000028210 12 1 -0.000000315 -0.000000118 0.000026419 13 6 -0.000045587 -0.000072423 0.000124319 14 1 -0.000033670 0.000032060 -0.000009329 15 1 0.000042290 0.000019053 0.000011792 16 1 0.000003908 -0.000034535 -0.000033258 17 15 0.000086729 0.000129325 -0.000224127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224127 RMS 0.000048456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113787 RMS 0.000025412 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.02D-06 DEPred=-6.62D-07 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-03 DXNew= 1.3769D+00 1.1124D-02 Trust test= 1.54D+00 RLast= 3.71D-03 DXMaxT set to 8.19D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.02614 0.04947 0.04947 0.04948 0.06516 Eigenvalues --- 0.08655 0.08657 0.08688 0.08730 0.08730 Eigenvalues --- 0.08730 0.08736 0.08736 0.08853 0.08853 Eigenvalues --- 0.12408 0.15516 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16425 0.16426 0.31852 Eigenvalues --- 0.31859 0.31875 0.31904 0.31906 0.31911 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.33874 0.35068 0.72203 0.72211 0.74779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.46845581D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30944 -1.34750 0.03806 Iteration 1 RMS(Cart)= 0.00125307 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00006 -0.00005 0.00000 2.06602 R2 2.06603 0.00000 0.00005 -0.00005 0.00000 2.06604 R3 2.06598 0.00000 0.00010 -0.00005 0.00005 2.06603 R4 3.43252 -0.00001 -0.00071 0.00030 -0.00041 3.43211 R5 2.06604 0.00000 0.00005 -0.00005 0.00000 2.06604 R6 2.06598 0.00000 0.00010 -0.00005 0.00005 2.06603 R7 2.06601 0.00000 0.00006 -0.00005 0.00001 2.06602 R8 3.43245 -0.00001 -0.00071 0.00030 -0.00042 3.43203 R9 2.06598 0.00000 0.00010 -0.00005 0.00005 2.06603 R10 2.06601 0.00000 0.00006 -0.00005 0.00001 2.06602 R11 2.06604 0.00000 0.00005 -0.00005 0.00000 2.06604 R12 3.43250 -0.00001 -0.00071 0.00030 -0.00041 3.43208 R13 2.06600 0.00000 0.00008 -0.00006 0.00003 2.06602 R14 2.06600 0.00000 0.00008 -0.00006 0.00002 2.06602 R15 2.06599 0.00000 0.00008 -0.00006 0.00002 2.06601 R16 3.43322 -0.00011 -0.00094 0.00013 -0.00081 3.43242 A1 1.90252 -0.00001 0.00008 0.00003 0.00011 1.90263 A2 1.90287 -0.00001 -0.00011 -0.00006 -0.00017 1.90270 A3 1.91796 0.00003 0.00031 0.00014 0.00045 1.91841 A4 1.90279 -0.00001 -0.00009 -0.00005 -0.00015 1.90265 A5 1.91817 0.00003 0.00032 0.00013 0.00045 1.91862 A6 1.91930 -0.00002 -0.00050 -0.00019 -0.00069 1.91860 A7 1.90278 -0.00001 -0.00009 -0.00005 -0.00015 1.90263 A8 1.90251 -0.00001 0.00008 0.00003 0.00010 1.90262 A9 1.91823 0.00003 0.00032 0.00014 0.00045 1.91868 A10 1.90288 -0.00001 -0.00012 -0.00006 -0.00017 1.90271 A11 1.91919 -0.00002 -0.00050 -0.00019 -0.00069 1.91851 A12 1.91801 0.00003 0.00031 0.00013 0.00045 1.91846 A13 1.90288 -0.00001 -0.00011 -0.00006 -0.00017 1.90271 A14 1.90277 -0.00001 -0.00009 -0.00005 -0.00014 1.90263 A15 1.91928 -0.00002 -0.00051 -0.00019 -0.00070 1.91858 A16 1.90252 -0.00001 0.00008 0.00003 0.00010 1.90262 A17 1.91807 0.00003 0.00031 0.00014 0.00045 1.91852 A18 1.91809 0.00003 0.00032 0.00013 0.00045 1.91854 A19 1.90270 -0.00001 -0.00003 0.00000 -0.00003 1.90267 A20 1.90273 -0.00001 -0.00003 0.00000 -0.00003 1.90271 A21 1.91850 0.00001 0.00002 0.00000 0.00002 1.91852 A22 1.90270 -0.00001 -0.00003 0.00000 -0.00002 1.90268 A23 1.91845 0.00001 0.00003 0.00000 0.00003 1.91848 A24 1.91851 0.00001 0.00003 0.00000 0.00003 1.91854 A25 1.91150 -0.00002 -0.00057 -0.00026 -0.00082 1.91067 A26 1.91142 -0.00002 -0.00056 -0.00026 -0.00082 1.91060 A27 1.90968 0.00002 0.00056 0.00025 0.00082 1.91050 A28 1.91159 -0.00002 -0.00056 -0.00025 -0.00082 1.91077 A29 1.90986 0.00002 0.00056 0.00026 0.00082 1.91068 A30 1.90975 0.00002 0.00057 0.00026 0.00083 1.91058 D1 -3.14090 -0.00004 -0.00100 -0.00046 -0.00146 3.14082 D2 1.04570 0.00002 0.00039 0.00016 0.00055 1.04626 D3 -1.04751 -0.00001 -0.00031 -0.00015 -0.00046 -1.04797 D4 -1.04728 -0.00002 -0.00051 -0.00026 -0.00076 -1.04804 D5 3.13933 0.00004 0.00088 0.00037 0.00125 3.14058 D6 1.04612 0.00001 0.00018 0.00005 0.00024 1.04635 D7 1.04752 -0.00003 -0.00074 -0.00036 -0.00110 1.04642 D8 -1.04906 0.00003 0.00065 0.00027 0.00092 -1.04814 D9 3.14091 0.00000 -0.00005 -0.00005 -0.00010 3.14082 D10 3.13965 0.00004 0.00088 0.00037 0.00125 3.14090 D11 -1.04706 -0.00002 -0.00051 -0.00026 -0.00077 -1.04782 D12 1.04636 0.00001 0.00019 0.00006 0.00025 1.04661 D13 -1.04878 0.00003 0.00065 0.00027 0.00092 -1.04786 D14 1.04770 -0.00003 -0.00074 -0.00036 -0.00110 1.04660 D15 3.14112 0.00000 -0.00004 -0.00004 -0.00008 3.14104 D16 1.04597 0.00002 0.00039 0.00017 0.00056 1.04652 D17 -3.14074 -0.00004 -0.00100 -0.00046 -0.00146 3.14099 D18 -1.04732 -0.00001 -0.00030 -0.00014 -0.00044 -1.04776 D19 1.04751 -0.00003 -0.00071 -0.00033 -0.00104 1.04648 D20 -1.04901 0.00003 0.00068 0.00030 0.00098 -1.04803 D21 3.14069 0.00000 -0.00001 -0.00002 -0.00003 3.14066 D22 -3.14083 -0.00004 -0.00097 -0.00043 -0.00140 3.14095 D23 1.04583 0.00002 0.00042 0.00020 0.00062 1.04645 D24 -1.04766 -0.00001 -0.00027 -0.00012 -0.00039 -1.04805 D25 -1.04719 -0.00002 -0.00048 -0.00023 -0.00071 -1.04790 D26 3.13947 0.00004 0.00091 0.00040 0.00131 3.14078 D27 1.04598 0.00001 0.00022 0.00008 0.00030 1.04628 D28 -1.06634 0.00003 0.00081 0.00075 0.00155 -1.06479 D29 1.02806 0.00003 0.00080 0.00074 0.00154 1.02960 D30 3.12260 0.00003 0.00080 0.00075 0.00155 3.12415 D31 1.02803 0.00003 0.00080 0.00075 0.00154 1.02957 D32 3.12242 0.00003 0.00079 0.00074 0.00153 3.12396 D33 -1.06621 0.00003 0.00080 0.00074 0.00154 -1.06467 D34 3.12240 0.00003 0.00080 0.00075 0.00155 3.12395 D35 -1.06639 0.00003 0.00080 0.00074 0.00154 -1.06484 D36 1.02816 0.00003 0.00080 0.00075 0.00155 1.02971 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004235 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-6.747699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702865 0.686813 0.013383 2 1 0 -3.085988 1.710757 0.019820 3 1 0 -3.085516 0.168904 -0.870161 4 1 0 -3.054586 0.169208 0.909860 5 6 0 -0.263762 -0.999998 -0.027297 6 6 0 -0.265073 1.569994 1.453204 7 1 0 0.829360 -0.997304 -0.046988 8 1 0 -0.602542 -1.525220 0.869733 9 1 0 -0.634583 -1.527328 -0.910302 10 1 0 -0.605025 1.058124 2.357479 11 1 0 0.828052 1.585207 1.442040 12 1 0 -0.635477 2.598562 1.465564 13 6 0 -0.316660 1.566943 -1.512241 14 1 0 -0.672296 1.042498 -2.403179 15 1 0 -0.702802 2.589717 -1.523037 16 1 0 0.776029 1.598513 -1.529833 17 15 0 -0.887043 0.705831 -0.018152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093299 1.780275 0.000000 4 H 1.093295 1.780318 1.780290 0.000000 5 C 2.965841 3.913486 3.168446 3.167649 0.000000 6 C 2.965792 3.167327 3.913563 3.168408 2.965930 7 H 3.913631 4.761093 4.167003 4.166694 1.093302 8 H 3.168247 4.166702 3.473104 2.980808 1.093295 9 H 3.167555 4.166499 2.980921 3.470970 1.093291 10 H 3.167585 3.470700 4.166679 2.980960 3.168514 11 H 3.913509 4.166315 4.761115 4.166911 3.167696 12 H 3.168234 2.980500 4.166719 3.473134 3.913622 13 C 2.965828 3.168134 3.167545 3.913627 2.965981 14 H 3.176396 3.484739 2.989471 4.173028 3.159668 15 H 3.159411 2.971961 3.458888 4.160377 3.913572 16 H 3.913491 4.162835 4.170189 4.761157 3.176639 17 P 1.816195 2.417990 2.418159 2.418142 1.816154 6 7 8 9 10 6 C 0.000000 7 H 3.168498 0.000000 8 H 3.167755 1.780285 0.000000 9 H 3.913579 1.780272 1.780325 0.000000 10 H 1.093294 3.473285 2.981118 4.166993 0.000000 11 H 1.093288 2.981035 3.471152 4.166617 1.780325 12 H 1.093300 4.166991 4.166735 4.761062 1.780278 13 C 2.965895 3.167916 3.913694 3.168267 3.913667 14 H 3.913536 3.459393 4.160528 2.972223 4.761159 15 H 3.176389 4.170486 4.761103 4.162950 4.172977 16 H 3.159622 2.989973 4.173258 3.484900 4.160592 17 P 1.816181 2.418169 2.418031 2.417988 2.418113 11 12 13 14 15 11 H 0.000000 12 H 1.780269 0.000000 13 C 3.168356 3.167524 0.000000 14 H 4.163087 4.170116 1.093293 0.000000 15 H 3.484858 2.989372 1.093292 1.780299 0.000000 16 H 2.972358 3.459024 1.093286 1.780318 1.780301 17 P 2.418061 2.418084 1.816357 2.418225 2.418191 16 17 16 H 0.000000 17 P 2.418236 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3096993 3.3095955 3.3094698 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6999254373 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000335 0.000495 -0.000699 Rot= 1.000000 0.000007 0.000011 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009020 A.U. after 8 cycles NFock= 8 Conv=0.22D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049375 -0.000021779 -0.000011754 2 1 -0.000011131 -0.000005305 0.000005260 3 1 -0.000011550 0.000003607 0.000005687 4 1 -0.000013937 0.000002202 -0.000007202 5 6 0.000036127 -0.000039218 0.000013657 6 6 -0.000004364 0.000037297 0.000040470 7 1 -0.000002647 -0.000013615 0.000000586 8 1 0.000008723 -0.000010914 -0.000005229 9 1 0.000002143 -0.000011392 0.000007608 10 1 0.000007284 0.000011569 0.000006879 11 1 -0.000001356 0.000002794 0.000013250 12 1 0.000005972 -0.000000446 0.000012069 13 6 -0.000004154 -0.000008566 0.000013470 14 1 -0.000027406 0.000033983 -0.000006810 15 1 0.000042506 0.000013738 0.000007930 16 1 -0.000001168 -0.000029935 -0.000033389 17 15 0.000024334 0.000035980 -0.000062481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062481 RMS 0.000021251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086059 RMS 0.000020469 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -8.50D-07 DEPred=-6.75D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.09D-03 DXMaxT set to 8.19D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01625 0.04947 0.04947 0.04948 0.07363 Eigenvalues --- 0.08648 0.08650 0.08692 0.08732 0.08732 Eigenvalues --- 0.08732 0.08733 0.08733 0.08853 0.08853 Eigenvalues --- 0.12162 0.15647 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16425 0.16426 0.31852 Eigenvalues --- 0.31859 0.31874 0.31904 0.31906 0.31908 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32630 0.35453 0.72203 0.72211 0.74300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.46640146D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.10510 -2.34755 1.26294 -0.02050 Iteration 1 RMS(Cart)= 0.00072809 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 -0.00003 0.00002 -0.00001 2.06601 R2 2.06604 0.00000 -0.00003 0.00002 -0.00001 2.06602 R3 2.06603 0.00000 -0.00003 0.00004 0.00001 2.06603 R4 3.43211 0.00009 0.00021 0.00004 0.00025 3.43236 R5 2.06604 0.00000 -0.00003 0.00002 -0.00001 2.06603 R6 2.06603 0.00000 -0.00003 0.00004 0.00001 2.06603 R7 2.06602 0.00000 -0.00003 0.00002 -0.00001 2.06601 R8 3.43203 0.00009 0.00021 0.00004 0.00025 3.43228 R9 2.06603 0.00000 -0.00003 0.00004 0.00001 2.06603 R10 2.06602 0.00000 -0.00003 0.00002 -0.00001 2.06600 R11 2.06604 0.00000 -0.00003 0.00002 -0.00001 2.06602 R12 3.43208 0.00009 0.00021 0.00004 0.00025 3.43233 R13 2.06602 0.00000 -0.00004 0.00003 0.00000 2.06602 R14 2.06602 0.00000 -0.00004 0.00004 0.00000 2.06602 R15 2.06601 0.00000 -0.00004 0.00004 0.00000 2.06601 R16 3.43242 0.00002 0.00000 -0.00004 -0.00005 3.43237 A1 1.90263 -0.00001 -0.00001 0.00002 0.00001 1.90264 A2 1.90270 -0.00002 -0.00014 0.00001 -0.00012 1.90257 A3 1.91841 0.00001 0.00024 -0.00001 0.00023 1.91863 A4 1.90265 -0.00002 -0.00013 0.00001 -0.00012 1.90253 A5 1.91862 0.00001 0.00024 -0.00002 0.00022 1.91884 A6 1.91860 0.00002 -0.00021 -0.00001 -0.00022 1.91838 A7 1.90263 -0.00002 -0.00013 0.00001 -0.00012 1.90252 A8 1.90262 -0.00001 -0.00001 0.00002 0.00001 1.90263 A9 1.91868 0.00001 0.00024 -0.00002 0.00022 1.91890 A10 1.90271 -0.00002 -0.00014 0.00001 -0.00012 1.90259 A11 1.91851 0.00002 -0.00021 -0.00001 -0.00022 1.91829 A12 1.91846 0.00001 0.00024 -0.00002 0.00022 1.91868 A13 1.90271 -0.00002 -0.00014 0.00001 -0.00012 1.90259 A14 1.90263 -0.00002 -0.00013 0.00001 -0.00012 1.90251 A15 1.91858 0.00002 -0.00021 -0.00001 -0.00022 1.91836 A16 1.90262 -0.00001 -0.00001 0.00002 0.00001 1.90263 A17 1.91852 0.00001 0.00024 -0.00001 0.00023 1.91875 A18 1.91854 0.00001 0.00024 -0.00002 0.00022 1.91876 A19 1.90267 -0.00002 -0.00006 0.00000 -0.00007 1.90260 A20 1.90271 -0.00002 -0.00006 -0.00001 -0.00007 1.90264 A21 1.91852 0.00001 0.00006 0.00000 0.00006 1.91858 A22 1.90268 -0.00002 -0.00006 -0.00001 -0.00006 1.90262 A23 1.91848 0.00001 0.00006 0.00001 0.00007 1.91854 A24 1.91854 0.00001 0.00006 0.00000 0.00007 1.91861 A25 1.91067 0.00000 -0.00036 0.00001 -0.00035 1.91032 A26 1.91060 0.00000 -0.00036 0.00001 -0.00034 1.91026 A27 1.91050 0.00000 0.00036 -0.00001 0.00034 1.91084 A28 1.91077 0.00000 -0.00036 0.00001 -0.00034 1.91043 A29 1.91068 0.00000 0.00036 -0.00001 0.00034 1.91102 A30 1.91058 0.00000 0.00036 -0.00001 0.00035 1.91092 D1 3.14082 0.00000 -0.00064 -0.00002 -0.00066 3.14016 D2 1.04626 0.00000 0.00023 -0.00005 0.00018 1.04643 D3 -1.04797 0.00000 -0.00021 -0.00004 -0.00025 -1.04822 D4 -1.04804 0.00000 -0.00035 -0.00002 -0.00037 -1.04841 D5 3.14058 0.00000 0.00052 -0.00005 0.00047 3.14105 D6 1.04635 0.00000 0.00008 -0.00003 0.00005 1.04640 D7 1.04642 0.00000 -0.00049 -0.00002 -0.00051 1.04591 D8 -1.04814 0.00000 0.00038 -0.00005 0.00033 -1.04781 D9 3.14082 0.00000 -0.00006 -0.00004 -0.00010 3.14072 D10 3.14090 0.00000 0.00052 -0.00005 0.00048 3.14137 D11 -1.04782 0.00000 -0.00035 -0.00001 -0.00037 -1.04819 D12 1.04661 0.00000 0.00009 -0.00003 0.00006 1.04667 D13 -1.04786 0.00000 0.00038 -0.00005 0.00033 -1.04753 D14 1.04660 0.00000 -0.00049 -0.00002 -0.00051 1.04609 D15 3.14104 0.00000 -0.00005 -0.00003 -0.00008 3.14096 D16 1.04652 0.00000 0.00023 -0.00005 0.00018 1.04671 D17 3.14099 0.00000 -0.00064 -0.00002 -0.00066 3.14033 D18 -1.04776 0.00000 -0.00020 -0.00003 -0.00023 -1.04800 D19 1.04648 0.00000 -0.00046 0.00000 -0.00045 1.04602 D20 -1.04803 0.00000 0.00042 -0.00003 0.00039 -1.04764 D21 3.14066 0.00000 -0.00002 -0.00001 -0.00003 3.14063 D22 3.14095 0.00000 -0.00061 0.00001 -0.00060 3.14035 D23 1.04645 0.00000 0.00027 -0.00003 0.00024 1.04669 D24 -1.04805 0.00000 -0.00017 -0.00001 -0.00018 -1.04823 D25 -1.04790 0.00000 -0.00032 0.00001 -0.00031 -1.04821 D26 3.14078 0.00000 0.00056 -0.00002 0.00054 3.14131 D27 1.04628 0.00000 0.00012 -0.00001 0.00011 1.04639 D28 -1.06479 0.00003 0.00094 0.00062 0.00156 -1.06323 D29 1.02960 0.00003 0.00094 0.00062 0.00156 1.03116 D30 3.12415 0.00003 0.00094 0.00062 0.00156 3.12572 D31 1.02957 0.00003 0.00094 0.00062 0.00156 1.03113 D32 3.12396 0.00003 0.00093 0.00062 0.00156 3.12551 D33 -1.06467 0.00003 0.00094 0.00062 0.00156 -1.06311 D34 3.12395 0.00003 0.00094 0.00062 0.00156 3.12552 D35 -1.06484 0.00003 0.00094 0.00062 0.00156 -1.06329 D36 1.02971 0.00003 0.00094 0.00062 0.00156 1.03127 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002729 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-1.311756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702795 0.686646 0.013358 2 1 0 -3.086394 1.710403 0.020115 3 1 0 -3.085759 0.168611 -0.869968 4 1 0 -3.053937 0.168857 0.909961 5 6 0 -0.263689 -0.999900 -0.027156 6 6 0 -0.265259 1.570010 1.453195 7 1 0 0.829431 -0.997554 -0.046629 8 1 0 -0.602692 -1.524590 0.870105 9 1 0 -0.634504 -1.527741 -0.909853 10 1 0 -0.605537 1.057742 2.357127 11 1 0 0.827866 1.585266 1.442608 12 1 0 -0.635715 2.598547 1.465987 13 6 0 -0.316477 1.567206 -1.512707 14 1 0 -0.673336 1.043646 -2.403675 15 1 0 -0.701358 2.590461 -1.522830 16 1 0 0.776233 1.597498 -1.531109 17 15 0 -0.886855 0.706112 -0.018636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093292 1.780273 0.000000 4 H 1.093298 1.780237 1.780214 0.000000 5 C 2.965691 3.913521 3.168569 3.166965 0.000000 6 C 2.965644 3.167369 3.913595 3.167816 2.965785 7 H 3.913662 4.761425 4.167318 4.166068 1.093296 8 H 3.167651 4.166106 3.472809 2.979589 1.093298 9 H 3.167595 4.166795 2.981250 3.470421 1.093285 10 H 3.166932 3.470194 4.166078 2.979777 3.167895 11 H 3.913546 4.166602 4.761447 4.166332 3.167773 12 H 3.168330 2.980801 4.167012 3.472802 3.913656 13 C 2.966273 3.168988 3.168296 3.913871 2.966426 14 H 3.176193 3.484562 2.989603 4.172852 3.160970 15 H 3.160718 2.973815 3.460774 4.161402 3.913986 16 H 3.913907 4.164004 4.170588 4.761306 3.176443 17 P 1.816327 2.418279 2.418440 2.418094 1.816284 6 7 8 9 10 6 C 0.000000 7 H 3.168627 0.000000 8 H 3.167081 1.780209 0.000000 9 H 3.913616 1.780269 1.780244 0.000000 10 H 1.093298 3.472955 2.979880 4.166379 0.000000 11 H 1.093282 2.981407 3.470658 4.166942 1.780244 12 H 1.093293 4.167325 4.166104 4.761393 1.780202 13 C 2.966346 3.168672 3.913939 3.169112 3.913915 14 H 3.913953 3.461282 4.161546 2.974062 4.761306 15 H 3.176197 4.170891 4.761252 4.164108 4.172826 16 H 3.160938 2.990118 4.173092 3.484717 4.161610 17 P 1.816311 2.418450 2.417983 2.418274 2.418065 11 12 13 14 15 11 H 0.000000 12 H 1.780267 0.000000 13 C 3.169186 3.168312 0.000000 14 H 4.164235 4.170542 1.093292 0.000000 15 H 3.484647 2.989549 1.093291 1.780255 0.000000 16 H 2.974190 3.460965 1.093285 1.780274 1.780258 17 P 2.418350 2.418364 1.816332 2.418249 2.418218 16 17 16 H 0.000000 17 P 2.418264 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3099068 3.3089962 3.3088224 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6881271018 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000167 0.000240 -0.000265 Rot= 1.000000 0.000007 0.000010 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827009388 A.U. after 8 cycles NFock= 8 Conv=0.11D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027143 -0.000015167 -0.000017111 2 1 0.000001977 0.000002971 -0.000002546 3 1 0.000001585 0.000005125 -0.000004840 4 1 -0.000007296 0.000000848 -0.000004110 5 6 0.000029731 -0.000018065 0.000005471 6 6 -0.000005859 0.000030186 0.000017955 7 1 0.000000415 0.000001746 -0.000005776 8 1 0.000004563 -0.000005454 -0.000002316 9 1 -0.000000277 0.000001907 -0.000003138 10 1 0.000003577 0.000005988 0.000003585 11 1 0.000001575 0.000001575 -0.000003789 12 1 0.000002628 0.000001923 -0.000004364 13 6 0.000001006 -0.000000247 -0.000000913 14 1 -0.000029748 0.000023389 -0.000002376 15 1 0.000033548 0.000012827 0.000015536 16 1 0.000001354 -0.000031869 -0.000021936 17 15 -0.000011636 -0.000017683 0.000030667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033548 RMS 0.000013992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030501 RMS 0.000012051 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.68D-07 DEPred=-1.31D-07 R= 2.81D+00 Trust test= 2.81D+00 RLast= 5.21D-03 DXMaxT set to 8.19D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00626 0.04947 0.04947 0.04948 0.08645 Eigenvalues --- 0.08646 0.08648 0.08731 0.08731 0.08733 Eigenvalues --- 0.08733 0.08733 0.08852 0.08852 0.08998 Eigenvalues --- 0.13159 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16155 0.16425 0.16426 0.26262 Eigenvalues --- 0.31852 0.31859 0.31876 0.31904 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31929 0.35707 0.72203 0.72211 0.73906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.00131225D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.35472 -5.99572 5.58270 -2.98573 0.04404 Iteration 1 RMS(Cart)= 0.00144334 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00004 -0.00004 -0.00001 2.06600 R2 2.06602 0.00000 0.00003 -0.00004 -0.00001 2.06601 R3 2.06603 0.00000 0.00009 -0.00008 0.00000 2.06604 R4 3.43236 0.00003 0.00034 -0.00005 0.00029 3.43265 R5 2.06603 0.00000 0.00003 -0.00004 -0.00001 2.06602 R6 2.06603 0.00000 0.00009 -0.00008 0.00000 2.06604 R7 2.06601 0.00000 0.00004 -0.00004 -0.00001 2.06600 R8 3.43228 0.00003 0.00034 -0.00005 0.00029 3.43257 R9 2.06603 0.00000 0.00009 -0.00008 0.00000 2.06604 R10 2.06600 0.00000 0.00004 -0.00004 -0.00001 2.06600 R11 2.06602 0.00000 0.00003 -0.00004 -0.00001 2.06601 R12 3.43233 0.00003 0.00034 -0.00005 0.00029 3.43262 R13 2.06602 0.00000 0.00008 -0.00007 0.00000 2.06603 R14 2.06602 0.00000 0.00008 -0.00008 0.00000 2.06602 R15 2.06601 0.00000 0.00008 -0.00008 0.00000 2.06601 R16 3.43237 0.00001 -0.00013 -0.00008 -0.00021 3.43216 A1 1.90264 0.00000 0.00007 -0.00002 0.00005 1.90269 A2 1.90257 0.00000 -0.00007 -0.00001 -0.00009 1.90249 A3 1.91863 -0.00001 0.00016 0.00000 0.00016 1.91879 A4 1.90253 0.00000 -0.00006 -0.00001 -0.00008 1.90245 A5 1.91884 -0.00001 0.00014 -0.00001 0.00013 1.91896 A6 1.91838 0.00001 -0.00024 0.00006 -0.00018 1.91821 A7 1.90252 0.00000 -0.00006 -0.00001 -0.00007 1.90244 A8 1.90263 0.00000 0.00007 -0.00002 0.00005 1.90268 A9 1.91890 -0.00001 0.00014 -0.00001 0.00013 1.91903 A10 1.90259 0.00000 -0.00007 -0.00001 -0.00008 1.90250 A11 1.91829 0.00001 -0.00024 0.00006 -0.00018 1.91811 A12 1.91868 -0.00001 0.00016 0.00000 0.00016 1.91883 A13 1.90259 0.00000 -0.00007 -0.00001 -0.00009 1.90250 A14 1.90251 0.00000 -0.00007 -0.00001 -0.00008 1.90243 A15 1.91836 0.00001 -0.00024 0.00006 -0.00018 1.91818 A16 1.90263 0.00000 0.00007 -0.00002 0.00005 1.90268 A17 1.91875 -0.00001 0.00017 0.00000 0.00016 1.91891 A18 1.91876 -0.00001 0.00014 -0.00001 0.00013 1.91888 A19 1.90260 0.00000 -0.00006 -0.00002 -0.00008 1.90252 A20 1.90264 0.00000 -0.00006 -0.00002 -0.00008 1.90256 A21 1.91858 0.00000 0.00005 0.00002 0.00008 1.91866 A22 1.90262 0.00000 -0.00006 -0.00002 -0.00008 1.90254 A23 1.91854 0.00000 0.00006 0.00002 0.00008 1.91862 A24 1.91861 0.00000 0.00006 0.00002 0.00008 1.91869 A25 1.91032 0.00001 -0.00029 0.00004 -0.00025 1.91007 A26 1.91026 0.00001 -0.00029 0.00004 -0.00025 1.91001 A27 1.91084 -0.00001 0.00029 -0.00004 0.00025 1.91109 A28 1.91043 0.00001 -0.00028 0.00004 -0.00024 1.91018 A29 1.91102 -0.00001 0.00029 -0.00004 0.00025 1.91127 A30 1.91092 -0.00001 0.00029 -0.00004 0.00025 1.91118 D1 3.14016 0.00001 -0.00067 0.00003 -0.00064 3.13952 D2 1.04643 -0.00001 0.00004 -0.00008 -0.00004 1.04640 D3 -1.04822 0.00000 -0.00032 -0.00002 -0.00034 -1.04856 D4 -1.04841 0.00001 -0.00039 -0.00001 -0.00040 -1.04881 D5 3.14105 -0.00001 0.00032 -0.00012 0.00021 3.14126 D6 1.04640 0.00000 -0.00004 -0.00006 -0.00010 1.04630 D7 1.04591 0.00001 -0.00053 0.00001 -0.00052 1.04538 D8 -1.04781 -0.00001 0.00018 -0.00010 0.00008 -1.04773 D9 3.14072 0.00000 -0.00018 -0.00004 -0.00023 3.14049 D10 3.14137 -0.00001 0.00033 -0.00011 0.00022 -3.14159 D11 -1.04819 0.00001 -0.00038 -0.00001 -0.00039 -1.04858 D12 1.04667 0.00000 -0.00002 -0.00006 -0.00008 1.04660 D13 -1.04753 -0.00001 0.00019 -0.00009 0.00010 -1.04743 D14 1.04609 0.00001 -0.00052 0.00001 -0.00051 1.04559 D15 3.14096 0.00000 -0.00016 -0.00004 -0.00020 3.14076 D16 1.04671 -0.00001 0.00006 -0.00007 -0.00002 1.04669 D17 3.14033 0.00001 -0.00066 0.00003 -0.00063 3.13970 D18 -1.04800 0.00000 -0.00029 -0.00002 -0.00031 -1.04831 D19 1.04602 0.00001 -0.00042 0.00004 -0.00037 1.04565 D20 -1.04764 -0.00001 0.00030 -0.00006 0.00024 -1.04740 D21 3.14063 0.00000 -0.00006 -0.00001 -0.00007 3.14056 D22 3.14035 0.00001 -0.00055 0.00007 -0.00049 3.13986 D23 1.04669 -0.00001 0.00017 -0.00004 0.00012 1.04681 D24 -1.04823 0.00000 -0.00020 0.00001 -0.00018 -1.04842 D25 -1.04821 0.00001 -0.00027 0.00003 -0.00024 -1.04845 D26 3.14131 -0.00001 0.00045 -0.00008 0.00037 -3.14150 D27 1.04639 0.00000 0.00009 -0.00003 0.00006 1.04645 D28 -1.06323 0.00002 0.00298 0.00091 0.00390 -1.05933 D29 1.03116 0.00002 0.00298 0.00091 0.00389 1.03505 D30 3.12572 0.00002 0.00298 0.00091 0.00390 3.12961 D31 1.03113 0.00002 0.00298 0.00091 0.00390 1.03502 D32 3.12551 0.00002 0.00298 0.00091 0.00389 3.12940 D33 -1.06311 0.00002 0.00298 0.00091 0.00390 -1.05922 D34 3.12552 0.00002 0.00298 0.00091 0.00390 3.12941 D35 -1.06329 0.00002 0.00298 0.00091 0.00389 -1.05940 D36 1.03127 0.00002 0.00299 0.00091 0.00390 1.03517 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006115 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-7.072912D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702791 0.686305 0.013174 2 1 0 -3.086861 1.709880 0.020243 3 1 0 -3.085815 0.168196 -0.870077 4 1 0 -3.053498 0.168246 0.909793 5 6 0 -0.263385 -0.999789 -0.026940 6 6 0 -0.265594 1.570224 1.453213 7 1 0 0.829732 -0.997525 -0.046292 8 1 0 -0.602448 -1.524030 0.870564 9 1 0 -0.634183 -1.528133 -0.909338 10 1 0 -0.606161 1.057685 2.356886 11 1 0 0.827531 1.585608 1.443158 12 1 0 -0.636221 2.598692 1.466193 13 6 0 -0.316357 1.567359 -1.512993 14 1 0 -0.676302 1.045957 -2.403988 15 1 0 -0.698122 2.591798 -1.521357 16 1 0 0.776405 1.594417 -1.533335 17 15 0 -0.886707 0.706331 -0.019011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093282 0.000000 3 H 1.093287 1.780297 0.000000 4 H 1.093300 1.780181 1.780163 0.000000 5 C 2.965674 3.913636 3.168782 3.166465 0.000000 6 C 2.965629 3.167405 3.913695 3.167531 2.965776 7 H 3.913762 4.761740 4.167617 4.165644 1.093290 8 H 3.167355 4.165756 3.472834 2.978755 1.093300 9 H 3.167634 4.167070 2.981539 3.469873 1.093281 10 H 3.166507 3.469745 4.165713 2.979033 3.167542 11 H 3.913664 4.166844 4.761763 4.166026 3.167896 12 H 3.168469 2.981005 4.167250 3.472733 3.913760 13 C 2.966565 3.169671 3.168737 3.913994 2.966717 14 H 3.174694 3.482598 2.988160 4.171640 3.163216 15 H 3.162971 2.976640 3.463970 4.163158 3.914304 16 H 3.914226 4.165545 4.170223 4.761407 3.174949 17 P 1.816479 2.418538 2.418673 2.418097 1.816435 6 7 8 9 10 6 C 0.000000 7 H 3.168847 0.000000 8 H 3.166600 1.780160 0.000000 9 H 3.913735 1.780292 1.780189 0.000000 10 H 1.093300 3.472886 2.978996 4.165988 0.000000 11 H 1.093279 2.981785 3.470237 4.167281 1.780188 12 H 1.093288 4.167662 4.165663 4.761705 1.780151 13 C 2.966643 3.169127 3.914062 3.169777 3.914041 14 H 3.914274 3.464490 4.163290 2.976860 4.761405 15 H 3.174707 4.170539 4.761353 4.165632 4.171658 16 H 3.163198 2.988697 4.171892 3.482737 4.163339 17 P 1.816463 2.418684 2.417985 2.418528 2.418065 11 12 13 14 15 11 H 0.000000 12 H 1.780291 0.000000 13 C 3.169802 3.168835 0.000000 14 H 4.165726 4.170239 1.093294 0.000000 15 H 3.482583 2.988200 1.093293 1.780207 0.000000 16 H 2.976946 3.464282 1.093287 1.780225 1.780209 17 P 2.418611 2.418595 1.816220 2.418209 2.418181 16 17 16 H 0.000000 17 P 2.418227 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3099312 3.3085211 3.3083376 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6774582112 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000200 0.000276 -0.000109 Rot= 1.000000 0.000017 0.000025 -0.000040 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010009 A.U. after 8 cycles NFock= 8 Conv=0.16D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011806 -0.000008488 -0.000016426 2 1 0.000011084 0.000007845 -0.000010680 3 1 0.000010648 0.000007636 -0.000011782 4 1 -0.000002836 0.000000960 -0.000001463 5 6 0.000012870 0.000016787 0.000000458 6 6 -0.000012957 0.000009703 -0.000014698 7 1 0.000001556 0.000012042 -0.000011229 8 1 0.000000851 -0.000002096 -0.000000910 9 1 0.000000584 0.000012041 -0.000011193 10 1 0.000001867 0.000001711 0.000001316 11 1 0.000002780 0.000002931 -0.000016614 12 1 0.000002001 0.000003194 -0.000016141 13 6 0.000017393 0.000024795 -0.000044332 14 1 -0.000026537 0.000010933 0.000002586 15 1 0.000020665 0.000009198 0.000019403 16 1 0.000002531 -0.000028352 -0.000008545 17 15 -0.000054306 -0.000080840 0.000140251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140251 RMS 0.000027221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037678 RMS 0.000015401 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -6.21D-07 DEPred=-7.07D-08 R= 8.78D+00 Trust test= 8.78D+00 RLast= 1.18D-02 DXMaxT set to 8.19D-01 ITU= 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.04947 0.04947 0.04950 0.07995 Eigenvalues --- 0.08643 0.08645 0.08730 0.08730 0.08731 Eigenvalues --- 0.08733 0.08734 0.08757 0.08852 0.08852 Eigenvalues --- 0.13132 0.15740 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16425 0.16426 0.31577 Eigenvalues --- 0.31852 0.31860 0.31876 0.31904 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.32309 0.35686 0.72204 0.72211 0.77388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.38619243D-08. DidBck=F Rises=F RFO-DIIS coefs: 5.10860 -8.91163 5.56341 -1.70268 0.94231 Iteration 1 RMS(Cart)= 0.00345524 RMS(Int)= 0.00001414 Iteration 2 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00000 0.00001 -0.00001 0.00001 2.06601 R2 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06601 R3 2.06604 0.00000 -0.00003 0.00002 -0.00001 2.06602 R4 3.43265 -0.00003 0.00018 -0.00006 0.00012 3.43276 R5 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R6 2.06604 0.00000 -0.00003 0.00002 -0.00001 2.06602 R7 2.06600 0.00000 0.00001 -0.00001 0.00001 2.06601 R8 3.43257 -0.00003 0.00018 -0.00006 0.00011 3.43268 R9 2.06604 0.00000 -0.00003 0.00002 -0.00001 2.06602 R10 2.06600 0.00000 0.00001 -0.00001 0.00001 2.06600 R11 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06602 R12 3.43262 -0.00003 0.00018 -0.00006 0.00011 3.43273 R13 2.06603 0.00000 0.00001 0.00000 0.00002 2.06604 R14 2.06602 0.00000 0.00001 0.00001 0.00002 2.06604 R15 2.06601 0.00000 0.00001 0.00001 0.00002 2.06603 R16 3.43216 0.00004 -0.00059 0.00020 -0.00039 3.43177 A1 1.90269 0.00001 0.00007 -0.00006 0.00001 1.90270 A2 1.90249 0.00001 0.00010 0.00000 0.00010 1.90259 A3 1.91879 -0.00002 -0.00023 0.00001 -0.00023 1.91857 A4 1.90245 0.00001 0.00010 0.00001 0.00011 1.90257 A5 1.91896 -0.00002 -0.00033 0.00001 -0.00032 1.91865 A6 1.91821 0.00001 0.00029 0.00003 0.00033 1.91853 A7 1.90244 0.00001 0.00011 0.00001 0.00012 1.90256 A8 1.90268 0.00001 0.00007 -0.00006 0.00001 1.90268 A9 1.91903 -0.00002 -0.00032 0.00001 -0.00031 1.91871 A10 1.90250 0.00001 0.00010 0.00000 0.00010 1.90260 A11 1.91811 0.00001 0.00029 0.00003 0.00032 1.91843 A12 1.91883 -0.00002 -0.00024 0.00001 -0.00023 1.91860 A13 1.90250 0.00001 0.00010 0.00000 0.00010 1.90261 A14 1.90243 0.00001 0.00010 0.00001 0.00011 1.90254 A15 1.91818 0.00001 0.00029 0.00003 0.00032 1.91850 A16 1.90268 0.00001 0.00008 -0.00007 0.00001 1.90269 A17 1.91891 -0.00002 -0.00023 0.00000 -0.00022 1.91869 A18 1.91888 -0.00002 -0.00033 0.00001 -0.00032 1.91856 A19 1.90252 0.00001 -0.00012 0.00005 -0.00006 1.90246 A20 1.90256 0.00001 -0.00012 0.00006 -0.00007 1.90249 A21 1.91866 -0.00001 0.00012 -0.00006 0.00007 1.91873 A22 1.90254 0.00001 -0.00013 0.00006 -0.00007 1.90247 A23 1.91862 -0.00001 0.00012 -0.00005 0.00007 1.91869 A24 1.91869 -0.00001 0.00011 -0.00005 0.00006 1.91875 A25 1.91007 0.00002 0.00043 -0.00001 0.00042 1.91050 A26 1.91001 0.00002 0.00043 -0.00001 0.00042 1.91043 A27 1.91109 -0.00002 -0.00044 0.00001 -0.00043 1.91066 A28 1.91018 0.00002 0.00045 -0.00002 0.00043 1.91061 A29 1.91127 -0.00002 -0.00044 0.00001 -0.00043 1.91084 A30 1.91118 -0.00002 -0.00044 0.00001 -0.00042 1.91075 D1 3.13952 0.00003 0.00020 0.00003 0.00023 3.13975 D2 1.04640 -0.00001 -0.00088 0.00007 -0.00081 1.04559 D3 -1.04856 0.00001 -0.00034 0.00005 -0.00029 -1.04885 D4 -1.04881 0.00001 -0.00006 -0.00004 -0.00010 -1.04891 D5 3.14126 -0.00003 -0.00114 0.00000 -0.00114 3.14011 D6 1.04630 -0.00001 -0.00060 -0.00002 -0.00062 1.04568 D7 1.04538 0.00002 0.00004 0.00001 0.00005 1.04543 D8 -1.04773 -0.00002 -0.00104 0.00004 -0.00100 -1.04873 D9 3.14049 0.00000 -0.00050 0.00002 -0.00048 3.14002 D10 -3.14159 -0.00003 -0.00109 0.00000 -0.00109 3.14050 D11 -1.04858 0.00001 -0.00002 -0.00003 -0.00005 -1.04863 D12 1.04660 -0.00001 -0.00055 -0.00002 -0.00057 1.04603 D13 -1.04743 -0.00002 -0.00098 0.00004 -0.00094 -1.04837 D14 1.04559 0.00002 0.00009 0.00001 0.00010 1.04568 D15 3.14076 0.00000 -0.00044 0.00002 -0.00042 3.14034 D16 1.04669 -0.00001 -0.00083 0.00006 -0.00076 1.04593 D17 3.13970 0.00003 0.00024 0.00003 0.00028 3.13998 D18 -1.04831 0.00001 -0.00029 0.00005 -0.00024 -1.04855 D19 1.04565 0.00002 0.00040 0.00002 0.00042 1.04607 D20 -1.04740 -0.00002 -0.00067 0.00005 -0.00062 -1.04802 D21 3.14056 0.00000 -0.00014 0.00004 -0.00010 3.14045 D22 3.13986 0.00003 0.00056 0.00004 0.00061 3.14047 D23 1.04681 -0.00001 -0.00051 0.00007 -0.00043 1.04638 D24 -1.04842 0.00001 0.00002 0.00006 0.00008 -1.04834 D25 -1.04845 0.00001 0.00031 -0.00002 0.00028 -1.04817 D26 -3.14150 -0.00003 -0.00076 0.00000 -0.00076 3.14092 D27 1.04645 -0.00001 -0.00023 -0.00001 -0.00024 1.04621 D28 -1.05933 0.00002 0.00908 0.00032 0.00940 -1.04993 D29 1.03505 0.00002 0.00907 0.00033 0.00940 1.04445 D30 3.12961 0.00002 0.00908 0.00032 0.00941 3.13902 D31 1.03502 0.00002 0.00909 0.00032 0.00941 1.04443 D32 3.12940 0.00002 0.00908 0.00032 0.00941 3.13881 D33 -1.05922 0.00002 0.00909 0.00032 0.00941 -1.04980 D34 3.12941 0.00002 0.00908 0.00032 0.00941 3.13882 D35 -1.05940 0.00002 0.00908 0.00033 0.00940 -1.04999 D36 1.03517 0.00002 0.00909 0.00032 0.00941 1.04458 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.015692 0.001800 NO RMS Displacement 0.003455 0.001200 NO Predicted change in Energy=-1.326402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703066 0.685595 0.012550 2 1 0 -3.087132 1.709176 0.019484 3 1 0 -3.085097 0.167738 -0.871279 4 1 0 -3.054562 0.167257 0.908689 5 6 0 -0.262465 -0.999749 -0.026608 6 6 0 -0.266201 1.571009 1.453351 7 1 0 0.830642 -0.996439 -0.046393 8 1 0 -0.600790 -1.524514 0.870858 9 1 0 -0.633122 -1.528051 -0.909096 10 1 0 -0.606483 1.059099 2.357478 11 1 0 0.826919 1.586828 1.443065 12 1 0 -0.637257 2.599334 1.465347 13 6 0 -0.316600 1.566933 -1.512300 14 1 0 -0.684033 1.050698 -2.403257 15 1 0 -0.690870 2.594170 -1.516301 16 1 0 0.776243 1.586113 -1.537217 17 15 0 -0.886905 0.706025 -0.018479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093287 1.780307 0.000000 4 H 1.093293 1.780242 1.780230 0.000000 5 C 2.966219 3.913969 3.169187 3.167411 0.000000 6 C 2.966172 3.167447 3.913981 3.168933 2.966326 7 H 3.914053 4.761686 4.167584 4.166676 1.093291 8 H 3.168729 4.166953 3.474269 2.980691 1.093292 9 H 3.167702 4.167022 2.981496 3.470128 1.093285 10 H 3.167626 3.470222 4.166884 2.981185 3.168765 11 H 3.913999 4.166696 4.761709 4.167330 3.168135 12 H 3.168688 2.980737 4.167061 3.473936 3.914052 13 C 2.965999 3.168982 3.167528 3.913658 2.966154 14 H 3.169530 3.475364 2.981893 4.167597 3.167098 15 H 3.166856 2.980591 3.469286 4.166237 3.913946 16 H 3.913861 4.167029 4.167158 4.761374 3.169785 17 P 1.816541 2.418420 2.418484 2.418398 1.816496 6 7 8 9 10 6 C 0.000000 7 H 3.169240 0.000000 8 H 3.167572 1.780228 0.000000 9 H 3.914072 1.780301 1.780251 0.000000 10 H 1.093293 3.474070 2.980793 4.167080 0.000000 11 H 1.093283 2.981907 3.470767 4.167356 1.780250 12 H 1.093288 4.167694 4.166638 4.761650 1.780216 13 C 2.966082 3.167953 3.913726 3.169065 3.913708 14 H 3.913915 3.469844 4.166350 2.980781 4.761373 15 H 3.169548 4.167505 4.761324 4.167102 4.167701 16 H 3.167083 2.982464 4.167859 3.475466 4.166332 17 P 1.816523 2.418498 2.418282 2.418409 2.418361 11 12 13 14 15 11 H 0.000000 12 H 1.780302 0.000000 13 C 3.168945 3.167815 0.000000 14 H 4.167086 4.167320 1.093302 0.000000 15 H 3.475093 2.982134 1.093302 1.780180 0.000000 16 H 2.980713 3.469869 1.093295 1.780196 1.780178 17 P 2.418496 2.418406 1.816015 2.418082 2.418055 16 17 16 H 0.000000 17 P 2.418095 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091357 3.3089575 3.3088229 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6788465961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= 0.000113 0.000111 0.000682 Rot= 1.000000 0.000040 0.000059 -0.000097 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011036 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054424 -0.000004980 0.000004562 2 1 0.000000658 0.000002921 -0.000008021 3 1 -0.000000014 0.000003320 -0.000003239 4 1 -0.000000429 0.000004164 0.000000629 5 6 -0.000020010 0.000049430 0.000008180 6 6 -0.000023872 -0.000029514 -0.000038642 7 1 0.000000612 0.000000201 -0.000003462 8 1 -0.000003002 -0.000000989 -0.000002414 9 1 0.000004407 0.000002122 -0.000005685 10 1 0.000003456 -0.000001306 -0.000000553 11 1 0.000001985 0.000005656 -0.000004979 12 1 0.000002977 0.000002124 -0.000002431 13 6 0.000047581 0.000070416 -0.000122055 14 1 -0.000006529 -0.000000607 0.000005173 15 1 0.000002486 -0.000001388 0.000007991 16 1 -0.000001300 -0.000008337 0.000003031 17 15 -0.000063431 -0.000093231 0.000161915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161915 RMS 0.000037158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128826 RMS 0.000017904 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.03D-06 DEPred=-1.33D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.3769D+00 8.5238D-02 Trust test= 7.74D-01 RLast= 2.84D-02 DXMaxT set to 8.19D-01 ITU= 1 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.04947 0.04947 0.04952 0.05569 Eigenvalues --- 0.08647 0.08649 0.08714 0.08732 0.08732 Eigenvalues --- 0.08732 0.08733 0.08735 0.08851 0.08851 Eigenvalues --- 0.12412 0.15475 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16425 0.16426 0.28040 Eigenvalues --- 0.31852 0.31860 0.31877 0.31904 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31930 0.35548 0.72204 0.72211 0.81027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.15881490D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.04986 -4.55499 6.72467 -3.10285 -0.11669 Iteration 1 RMS(Cart)= 0.00059050 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00002 0.00001 2.06602 R2 2.06601 0.00000 -0.00001 0.00002 0.00001 2.06602 R3 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R4 3.43276 -0.00005 -0.00014 0.00000 -0.00014 3.43262 R5 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R7 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R8 3.43268 -0.00005 -0.00014 0.00000 -0.00014 3.43254 R9 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06602 R10 2.06600 0.00000 0.00000 0.00002 0.00001 2.06602 R11 2.06602 0.00000 -0.00001 0.00001 0.00001 2.06602 R12 3.43273 -0.00005 -0.00014 0.00000 -0.00014 3.43259 R13 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06603 R14 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06603 R15 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R16 3.43177 0.00013 0.00009 0.00017 0.00027 3.43204 A1 1.90270 0.00000 -0.00010 0.00003 -0.00008 1.90262 A2 1.90259 0.00000 -0.00001 0.00004 0.00003 1.90262 A3 1.91857 0.00000 -0.00003 -0.00002 -0.00005 1.91852 A4 1.90257 0.00000 0.00000 0.00005 0.00004 1.90261 A5 1.91865 0.00000 -0.00003 -0.00002 -0.00005 1.91860 A6 1.91853 0.00000 0.00018 -0.00007 0.00011 1.91864 A7 1.90256 0.00000 0.00000 0.00004 0.00004 1.90260 A8 1.90268 0.00000 -0.00010 0.00003 -0.00007 1.90261 A9 1.91871 0.00000 -0.00003 -0.00002 -0.00005 1.91866 A10 1.90260 0.00000 -0.00001 0.00004 0.00003 1.90263 A11 1.91843 0.00000 0.00017 -0.00007 0.00010 1.91853 A12 1.91860 0.00000 -0.00002 -0.00002 -0.00004 1.91856 A13 1.90261 0.00000 -0.00001 0.00004 0.00003 1.90263 A14 1.90254 0.00000 0.00000 0.00005 0.00004 1.90259 A15 1.91850 0.00000 0.00018 -0.00007 0.00010 1.91861 A16 1.90269 0.00000 -0.00011 0.00003 -0.00008 1.90262 A17 1.91869 0.00000 -0.00003 -0.00002 -0.00005 1.91864 A18 1.91856 0.00000 -0.00003 -0.00002 -0.00005 1.91852 A19 1.90246 0.00001 0.00000 0.00005 0.00005 1.90251 A20 1.90249 0.00001 0.00000 0.00006 0.00006 1.90255 A21 1.91873 -0.00001 0.00000 -0.00005 -0.00006 1.91867 A22 1.90247 0.00001 0.00000 0.00006 0.00006 1.90252 A23 1.91869 -0.00001 0.00000 -0.00005 -0.00005 1.91864 A24 1.91875 -0.00001 0.00000 -0.00005 -0.00005 1.91870 A25 1.91050 0.00000 0.00012 -0.00002 0.00010 1.91060 A26 1.91043 0.00000 0.00012 -0.00002 0.00010 1.91053 A27 1.91066 0.00000 -0.00012 0.00002 -0.00010 1.91056 A28 1.91061 0.00000 0.00011 -0.00002 0.00009 1.91070 A29 1.91084 0.00000 -0.00011 0.00002 -0.00010 1.91075 A30 1.91075 0.00000 -0.00011 0.00002 -0.00010 1.91066 D1 3.13975 0.00001 0.00018 0.00000 0.00019 3.13994 D2 1.04559 0.00000 -0.00009 0.00004 -0.00005 1.04554 D3 -1.04885 0.00000 0.00005 0.00002 0.00007 -1.04878 D4 -1.04891 0.00000 0.00002 0.00001 0.00003 -1.04888 D5 3.14011 0.00000 -0.00026 0.00006 -0.00020 3.13991 D6 1.04568 0.00000 -0.00012 0.00003 -0.00009 1.04559 D7 1.04543 0.00000 0.00010 0.00001 0.00012 1.04555 D8 -1.04873 0.00000 -0.00017 0.00005 -0.00012 -1.04885 D9 3.14002 0.00000 -0.00003 0.00003 0.00000 3.14002 D10 3.14050 0.00000 -0.00025 0.00006 -0.00019 3.14031 D11 -1.04863 0.00000 0.00003 0.00002 0.00005 -1.04859 D12 1.04603 0.00000 -0.00011 0.00004 -0.00008 1.04595 D13 -1.04837 0.00000 -0.00017 0.00005 -0.00011 -1.04848 D14 1.04568 0.00000 0.00011 0.00001 0.00013 1.04581 D15 3.14034 0.00000 -0.00003 0.00003 0.00000 3.14034 D16 1.04593 0.00000 -0.00009 0.00004 -0.00004 1.04588 D17 3.13998 0.00001 0.00019 0.00000 0.00020 3.14018 D18 -1.04855 0.00000 0.00005 0.00002 0.00007 -1.04847 D19 1.04607 0.00001 0.00016 0.00002 0.00018 1.04626 D20 -1.04802 0.00000 -0.00012 0.00006 -0.00006 -1.04808 D21 3.14045 0.00000 0.00002 0.00004 0.00006 3.14051 D22 3.14047 0.00001 0.00024 0.00001 0.00025 3.14072 D23 1.04638 0.00000 -0.00004 0.00005 0.00001 1.04638 D24 -1.04834 0.00000 0.00010 0.00003 0.00013 -1.04821 D25 -1.04817 0.00000 0.00008 0.00002 0.00010 -1.04808 D26 3.14092 0.00000 -0.00021 0.00006 -0.00015 3.14078 D27 1.04621 0.00000 -0.00006 0.00004 -0.00002 1.04618 D28 -1.04993 0.00000 0.00143 0.00017 0.00160 -1.04833 D29 1.04445 0.00000 0.00143 0.00017 0.00160 1.04605 D30 3.13902 0.00000 0.00143 0.00017 0.00160 3.14062 D31 1.04443 0.00000 0.00143 0.00017 0.00160 1.04603 D32 3.13881 0.00000 0.00143 0.00017 0.00160 3.14041 D33 -1.04980 0.00000 0.00143 0.00017 0.00159 -1.04821 D34 3.13882 0.00000 0.00143 0.00017 0.00160 3.14042 D35 -1.04999 0.00000 0.00143 0.00017 0.00160 -1.04839 D36 1.04458 0.00000 0.00143 0.00017 0.00160 1.04618 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-1.688504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703064 0.685456 0.012484 2 1 0 -3.087110 1.709052 0.019265 3 1 0 -3.084917 0.167629 -0.871445 4 1 0 -3.054773 0.167155 0.908556 5 6 0 -0.262348 -0.999702 -0.026509 6 6 0 -0.266339 1.571079 1.453361 7 1 0 0.830762 -0.996198 -0.046352 8 1 0 -0.600574 -1.524642 0.870888 9 1 0 -0.632886 -1.527950 -0.909085 10 1 0 -0.606466 1.059285 2.357607 11 1 0 0.826783 1.587064 1.442949 12 1 0 -0.637474 2.599382 1.465193 13 6 0 -0.316620 1.566898 -1.512244 14 1 0 -0.685357 1.051502 -2.403142 15 1 0 -0.689644 2.594585 -1.515442 16 1 0 0.776224 1.584702 -1.537881 17 15 0 -0.886974 0.705926 -0.018308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780267 0.000000 4 H 1.093289 1.780261 1.780256 0.000000 5 C 2.966205 3.913914 3.169145 3.167576 0.000000 6 C 2.966157 3.167400 3.913921 3.169098 2.966301 7 H 3.913994 4.761555 4.167471 4.166848 1.093295 8 H 3.168889 4.167122 3.474402 2.981055 1.093288 9 H 3.167663 4.166920 2.981420 3.470264 1.093291 10 H 3.167818 3.470394 4.167079 2.981585 3.168888 11 H 3.913943 4.166571 4.761577 4.167517 3.168101 12 H 3.168618 2.980623 4.166927 3.474033 3.913987 13 C 2.965948 3.168807 3.167340 3.913698 2.966107 14 H 3.168655 3.474024 2.980808 4.166958 3.167769 15 H 3.167521 2.981164 3.470185 4.166775 3.913873 16 H 3.913785 4.167195 4.166610 4.761410 3.168915 17 P 1.816466 2.418320 2.418380 2.418409 1.816423 6 7 8 9 10 6 C 0.000000 7 H 3.169176 0.000000 8 H 3.167725 1.780253 0.000000 9 H 3.914011 1.780262 1.780269 0.000000 10 H 1.093289 3.474140 2.981115 4.167224 0.000000 11 H 1.093288 2.981824 3.470924 4.167254 1.780268 12 H 1.093293 4.167575 4.166790 4.761521 1.780242 13 C 2.966035 3.167774 3.913767 3.168897 3.913749 14 H 3.913841 3.470757 4.166891 2.981364 4.761409 15 H 3.168682 4.166963 4.761359 4.167275 4.167082 16 H 3.167752 2.981389 4.167224 3.474129 4.166860 17 P 1.816449 2.418394 2.418291 2.418314 2.418371 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 C 3.168745 3.167665 0.000000 14 H 4.167231 4.166803 1.093297 0.000000 15 H 3.473720 2.981096 1.093296 1.780206 0.000000 16 H 2.981260 3.470817 1.093290 1.780224 1.780206 17 P 2.418396 2.418305 1.816156 2.418162 2.418136 16 17 16 H 0.000000 17 P 2.418176 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3092295 3.3090590 3.3088513 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813963107 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\Day 3\optimize P.chk" B after Tr= -0.000001 -0.000007 0.000158 Rot= 1.000000 0.000007 0.000010 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011119 A.U. after 7 cycles NFock= 7 Conv=0.53D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029146 0.000002444 -0.000001472 2 1 -0.000000691 0.000000220 -0.000002979 3 1 -0.000001320 -0.000000806 0.000002007 4 1 -0.000000976 0.000003410 0.000001880 5 6 -0.000010333 0.000026654 -0.000001781 6 6 -0.000008121 -0.000013273 -0.000024117 7 1 -0.000001067 -0.000002034 0.000002560 8 1 -0.000003332 -0.000001796 -0.000001191 9 1 0.000002189 -0.000000115 -0.000000954 10 1 0.000002795 -0.000001802 0.000000762 11 1 0.000000063 0.000002336 -0.000000408 12 1 -0.000000275 -0.000000992 0.000002449 13 6 0.000028014 0.000041376 -0.000072125 14 1 -0.000001771 -0.000000733 0.000001546 15 1 0.000000724 -0.000000268 0.000002488 16 1 0.000000169 -0.000002818 0.000001334 17 15 -0.000035215 -0.000051804 0.000090000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090000 RMS 0.000020928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081240 RMS 0.000010336 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -8.30D-08 DEPred=-1.69D-08 R= 4.92D+00 Trust test= 4.92D+00 RLast= 4.87D-03 DXMaxT set to 8.19D-01 ITU= 0 1 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.03216 0.04717 0.04947 0.04947 Eigenvalues --- 0.08547 0.08648 0.08649 0.08731 0.08732 Eigenvalues --- 0.08732 0.08732 0.08733 0.08851 0.08852 Eigenvalues --- 0.12692 0.15103 0.15489 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16425 0.16425 0.28413 Eigenvalues --- 0.31743 0.31852 0.31862 0.31903 0.31905 Eigenvalues --- 0.31906 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.35587 0.38319 0.72204 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.60755309D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08363 -1.14937 -0.29683 0.82193 -0.45936 Iteration 1 RMS(Cart)= 0.00017806 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R3 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R4 3.43262 -0.00003 -0.00015 0.00001 -0.00014 3.43248 R5 2.06603 0.00000 0.00001 0.00000 0.00000 2.06603 R6 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R7 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R8 3.43254 -0.00003 -0.00015 0.00001 -0.00014 3.43240 R9 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R10 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00001 0.00000 0.00000 2.06603 R12 3.43259 -0.00003 -0.00015 0.00001 -0.00014 3.43245 R13 2.06603 0.00000 -0.00001 0.00001 -0.00001 2.06603 R14 2.06603 0.00000 -0.00001 0.00001 -0.00001 2.06602 R15 2.06602 0.00000 -0.00001 0.00001 -0.00001 2.06601 R16 3.43204 0.00008 0.00037 0.00004 0.00040 3.43244 A1 1.90262 0.00000 -0.00009 0.00003 -0.00006 1.90256 A2 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A3 1.91852 0.00000 0.00001 0.00000 0.00001 1.91853 A4 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A5 1.91860 0.00000 0.00002 0.00000 0.00002 1.91861 A6 1.91864 0.00000 0.00006 -0.00002 0.00004 1.91867 A7 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A8 1.90261 0.00000 -0.00009 0.00003 -0.00006 1.90255 A9 1.91866 0.00000 0.00002 0.00000 0.00002 1.91868 A10 1.90263 0.00000 0.00000 0.00000 -0.00001 1.90262 A11 1.91853 0.00000 0.00005 -0.00002 0.00003 1.91857 A12 1.91856 0.00000 0.00002 0.00000 0.00002 1.91858 A13 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A14 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A15 1.91861 0.00000 0.00005 -0.00002 0.00003 1.91864 A16 1.90262 0.00000 -0.00009 0.00003 -0.00006 1.90256 A17 1.91864 0.00000 0.00001 0.00000 0.00001 1.91865 A18 1.91852 0.00000 0.00002 0.00000 0.00002 1.91854 A19 1.90251 0.00000 0.00006 0.00000 0.00006 1.90258 A20 1.90255 0.00000 0.00007 0.00000 0.00006 1.90261 A21 1.91867 0.00000 -0.00007 0.00000 -0.00006 1.91861 A22 1.90252 0.00000 0.00007 0.00000 0.00007 1.90259 A23 1.91864 0.00000 -0.00006 0.00000 -0.00006 1.91858 A24 1.91870 0.00000 -0.00006 0.00000 -0.00006 1.91864 A25 1.91060 0.00000 0.00001 0.00001 0.00002 1.91062 A26 1.91053 0.00000 0.00001 0.00001 0.00002 1.91056 A27 1.91056 0.00000 -0.00001 -0.00001 -0.00002 1.91054 A28 1.91070 0.00000 0.00000 0.00001 0.00001 1.91072 A29 1.91075 0.00000 -0.00001 -0.00001 -0.00002 1.91073 A30 1.91066 0.00000 -0.00001 -0.00001 -0.00002 1.91064 D1 3.13994 0.00000 0.00012 0.00003 0.00015 3.14008 D2 1.04554 0.00000 0.00010 0.00001 0.00010 1.04564 D3 -1.04878 0.00000 0.00011 0.00002 0.00012 -1.04866 D4 -1.04888 0.00000 0.00002 0.00007 0.00009 -1.04879 D5 3.13991 0.00000 0.00000 0.00005 0.00004 3.13995 D6 1.04559 0.00000 0.00001 0.00006 0.00007 1.04566 D7 1.04555 0.00000 0.00008 0.00005 0.00013 1.04567 D8 -1.04885 0.00000 0.00006 0.00002 0.00008 -1.04877 D9 3.14002 0.00000 0.00007 0.00004 0.00010 3.14012 D10 3.14031 0.00000 0.00000 0.00005 0.00005 3.14035 D11 -1.04859 0.00000 0.00003 0.00007 0.00010 -1.04849 D12 1.04595 0.00000 0.00001 0.00006 0.00007 1.04602 D13 -1.04848 0.00000 0.00005 0.00002 0.00008 -1.04841 D14 1.04581 0.00000 0.00008 0.00005 0.00013 1.04594 D15 3.14034 0.00000 0.00007 0.00004 0.00010 3.14045 D16 1.04588 0.00000 0.00009 0.00001 0.00010 1.04598 D17 3.14018 0.00000 0.00012 0.00003 0.00015 3.14033 D18 -1.04847 0.00000 0.00010 0.00002 0.00012 -1.04835 D19 1.04626 0.00000 0.00010 0.00005 0.00014 1.04640 D20 -1.04808 0.00000 0.00007 0.00002 0.00009 -1.04799 D21 3.14051 0.00000 0.00008 0.00004 0.00012 3.14063 D22 3.14072 0.00000 0.00013 0.00003 0.00016 3.14088 D23 1.04638 0.00000 0.00010 0.00001 0.00011 1.04649 D24 -1.04821 0.00000 0.00012 0.00002 0.00014 -1.04807 D25 -1.04808 0.00000 0.00003 0.00007 0.00010 -1.04797 D26 3.14078 0.00000 0.00000 0.00005 0.00005 3.14083 D27 1.04618 0.00000 0.00002 0.00006 0.00008 1.04626 D28 -1.04833 0.00000 0.00042 0.00001 0.00043 -1.04790 D29 1.04605 0.00000 0.00043 0.00001 0.00044 1.04649 D30 3.14062 0.00000 0.00042 0.00001 0.00043 3.14104 D31 1.04603 0.00000 0.00042 0.00001 0.00043 1.04646 D32 3.14041 0.00000 0.00042 0.00001 0.00043 3.14084 D33 -1.04821 0.00000 0.00041 0.00001 0.00042 -1.04779 D34 3.14042 0.00000 0.00042 0.00001 0.00043 3.14085 D35 -1.04839 0.00000 0.00043 0.00001 0.00044 -1.04795 D36 1.04618 0.00000 0.00042 0.00001 0.00043 1.04660 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.615076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8165 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8162 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.0123 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.012 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.923 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0115 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9274 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9297 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.011 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.0116 -DE/DX = 0.0 ! ! A9 A(7,5,17) 109.9312 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.0127 -DE/DX = 0.0 ! ! A11 A(8,5,17) 109.9239 -DE/DX = 0.0 ! ! A12 A(9,5,17) 109.9255 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.0128 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.0102 -DE/DX = 0.0 ! ! A15 A(10,6,17) 109.928 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.012 -DE/DX = 0.0 ! ! A17 A(11,6,17) 109.9299 -DE/DX = 0.0 ! ! A18 A(12,6,17) 109.923 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.006 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0081 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9318 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0065 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9299 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9333 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4692 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4654 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4671 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4753 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4777 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4726 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.905 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 59.9049 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0907 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0964 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 179.9034 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9079 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9054 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -60.0948 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9096 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) 179.9263 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -60.0795 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 59.9286 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -60.0738 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 59.9204 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) 179.9285 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 59.9247 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) 179.9188 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -60.0731 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 59.946 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0505 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 179.9382 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 179.9499 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 59.9534 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -60.0579 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.0503 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 179.9532 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 59.9419 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0648 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9343 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 179.944 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9331 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9322 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) -60.0581 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9327 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0683 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) 59.9415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703064 0.685456 0.012484 2 1 0 -3.087110 1.709052 0.019265 3 1 0 -3.084917 0.167629 -0.871445 4 1 0 -3.054773 0.167155 0.908556 5 6 0 -0.262348 -0.999702 -0.026509 6 6 0 -0.266339 1.571079 1.453361 7 1 0 0.830762 -0.996198 -0.046352 8 1 0 -0.600574 -1.524642 0.870888 9 1 0 -0.632886 -1.527950 -0.909085 10 1 0 -0.606466 1.059285 2.357607 11 1 0 0.826783 1.587064 1.442949 12 1 0 -0.637474 2.599382 1.465193 13 6 0 -0.316620 1.566898 -1.512244 14 1 0 -0.685357 1.051502 -2.403142 15 1 0 -0.689644 2.594585 -1.515442 16 1 0 0.776224 1.584702 -1.537881 17 15 0 -0.886974 0.705926 -0.018308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780267 0.000000 4 H 1.093289 1.780261 1.780256 0.000000 5 C 2.966205 3.913914 3.169145 3.167576 0.000000 6 C 2.966157 3.167400 3.913921 3.169098 2.966301 7 H 3.913994 4.761555 4.167471 4.166848 1.093295 8 H 3.168889 4.167122 3.474402 2.981055 1.093288 9 H 3.167663 4.166920 2.981420 3.470264 1.093291 10 H 3.167818 3.470394 4.167079 2.981585 3.168888 11 H 3.913943 4.166571 4.761577 4.167517 3.168101 12 H 3.168618 2.980623 4.166927 3.474033 3.913987 13 C 2.965948 3.168807 3.167340 3.913698 2.966107 14 H 3.168655 3.474024 2.980808 4.166958 3.167769 15 H 3.167521 2.981164 3.470185 4.166775 3.913873 16 H 3.913785 4.167195 4.166610 4.761410 3.168915 17 P 1.816466 2.418320 2.418380 2.418409 1.816423 6 7 8 9 10 6 C 0.000000 7 H 3.169176 0.000000 8 H 3.167725 1.780253 0.000000 9 H 3.914011 1.780262 1.780269 0.000000 10 H 1.093289 3.474140 2.981115 4.167224 0.000000 11 H 1.093288 2.981824 3.470924 4.167254 1.780268 12 H 1.093293 4.167575 4.166790 4.761521 1.780242 13 C 2.966035 3.167774 3.913767 3.168897 3.913749 14 H 3.913841 3.470757 4.166891 2.981364 4.761409 15 H 3.168682 4.166963 4.761359 4.167275 4.167082 16 H 3.167752 2.981389 4.167224 3.474129 4.166860 17 P 1.816449 2.418394 2.418291 2.418314 2.418371 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 C 3.168745 3.167665 0.000000 14 H 4.167231 4.166803 1.093297 0.000000 15 H 3.473720 2.981096 1.093296 1.780206 0.000000 16 H 2.981260 3.470817 1.093290 1.780224 1.780206 17 P 2.418396 2.418305 1.816156 2.418162 2.418136 16 17 16 H 0.000000 17 P 2.418176 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3092295 3.3090590 3.3088513 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89088 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53931 -0.53927 -0.53926 Alpha virt. eigenvalues -- -0.11006 -0.11004 -0.11001 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69736 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71617 0.71618 0.71629 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81614 0.81620 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50578 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96535 Alpha virt. eigenvalues -- 1.96536 1.96547 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19107 2.19108 2.19112 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47507 2.47508 2.47514 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95829 3.00654 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22459 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27343 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135745 0.377511 0.377512 0.377518 -0.032265 -0.032267 2 H 0.377511 0.484071 -0.016361 -0.016360 0.001668 -0.001799 3 H 0.377512 -0.016361 0.484066 -0.016361 -0.001791 0.001668 4 H 0.377518 -0.016360 -0.016361 0.484054 -0.001797 -0.001790 5 C -0.032265 0.001668 -0.001791 -0.001797 5.135728 -0.032259 6 C -0.032267 -0.001799 0.001668 -0.001790 -0.032259 5.135736 7 H 0.001668 -0.000029 0.000005 0.000006 0.377514 -0.001792 8 H -0.001793 0.000006 -0.000137 0.000785 0.377516 -0.001797 9 H -0.001797 0.000006 0.000785 -0.000138 0.377512 0.001668 10 H -0.001795 -0.000138 0.000006 0.000784 -0.001793 0.377518 11 H 0.001668 0.000006 -0.000029 0.000005 -0.001795 0.377516 12 H -0.001795 0.000786 0.000006 -0.000137 0.001668 0.377509 13 C -0.032276 -0.001792 -0.001798 0.001669 -0.032268 -0.032271 14 H -0.001795 -0.000137 0.000786 0.000006 -0.001798 0.001669 15 H -0.001798 0.000785 -0.000138 0.000006 0.001669 -0.001795 16 H 0.001669 0.000005 0.000006 -0.000029 -0.001794 -0.001797 17 P 0.345293 -0.021434 -0.021434 -0.021436 0.345284 0.345288 7 8 9 10 11 12 1 C 0.001668 -0.001793 -0.001797 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000138 0.000006 0.000786 3 H 0.000005 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000138 0.000784 0.000005 -0.000137 5 C 0.377514 0.377516 0.377512 -0.001793 -0.001795 0.001668 6 C -0.001792 -0.001797 0.001668 0.377518 0.377516 0.377509 7 H 0.484054 -0.016360 -0.016361 -0.000137 0.000784 0.000006 8 H -0.016360 0.484053 -0.016359 0.000785 -0.000138 0.000006 9 H -0.016361 -0.016359 0.484057 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484052 -0.016359 -0.016362 11 H 0.000784 -0.000138 0.000006 -0.016359 0.484057 -0.016362 12 H 0.000006 0.000006 -0.000029 -0.016362 -0.016362 0.484069 13 C -0.001796 0.001669 -0.001793 0.001669 -0.001793 -0.001797 14 H -0.000138 0.000006 0.000785 -0.000029 0.000006 0.000006 15 H 0.000006 -0.000029 0.000005 0.000006 -0.000137 0.000785 16 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000138 17 P -0.021434 -0.021435 -0.021432 -0.021434 -0.021437 -0.021430 13 14 15 16 17 1 C -0.032276 -0.001795 -0.001798 0.001669 0.345293 2 H -0.001792 -0.000137 0.000785 0.000005 -0.021434 3 H -0.001798 0.000786 -0.000138 0.000006 -0.021434 4 H 0.001669 0.000006 0.000006 -0.000029 -0.021436 5 C -0.032268 -0.001798 0.001669 -0.001794 0.345284 6 C -0.032271 0.001669 -0.001795 -0.001797 0.345288 7 H -0.001796 -0.000138 0.000006 0.000785 -0.021434 8 H 0.001669 0.000006 -0.000029 0.000006 -0.021435 9 H -0.001793 0.000785 0.000005 -0.000137 -0.021432 10 H 0.001669 -0.000029 0.000006 0.000006 -0.021434 11 H -0.001793 0.000006 -0.000137 0.000785 -0.021437 12 H -0.001797 0.000006 0.000785 -0.000138 -0.021430 13 C 5.135758 0.377514 0.377512 0.377518 0.345301 14 H 0.377514 0.484043 -0.016360 -0.016357 -0.021434 15 H 0.377512 -0.016360 0.484047 -0.016359 -0.021432 16 H 0.377518 -0.016357 -0.016359 0.484042 -0.021439 17 P 0.345301 -0.021434 -0.021432 -0.021439 13.150636 Mulliken charges: 1 1 C -0.511001 2 H 0.193207 3 H 0.193210 4 H 0.193214 5 C -0.511000 6 C -0.511004 7 H 0.193220 8 H 0.193218 9 H 0.193217 10 H 0.193218 11 H 0.193216 12 H 0.193211 13 C -0.511026 14 H 0.193230 15 H 0.193230 16 H 0.193230 17 P 0.725409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068630 5 C 0.068656 6 C 0.068641 13 C 0.068664 17 P 0.725409 Electronic spatial extent (au): = 832.6464 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2604 Y= 3.3909 Z= -0.0881 Tot= 5.4458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4858 YY= -28.8697 ZZ= -31.2621 XY= -3.0078 XZ= 0.0781 YZ= -0.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7201 YY= 0.3362 ZZ= -2.0563 XY= -3.0078 XZ= 0.0781 YZ= -0.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.5639 YYY= -66.1018 ZZZ= 1.6459 XYY= 26.7730 XXY= -19.4543 XXZ= 0.5775 XZZ= 28.8568 YZZ= -20.4361 YYZ= 0.5143 XYZ= 0.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.6162 YYYY= -332.0481 ZZZZ= -235.0707 XXXY= 55.0786 XXXZ= -1.8983 YYYX= 55.3972 YYYZ= 1.2709 ZZZX= -1.3392 ZZZY= 0.7819 XXYY= -122.5867 XXZZ= -109.0075 YYZZ= -91.5013 XXYZ= 0.5411 YYXZ= -0.3529 ZZXY= 24.4484 N-N= 2.626813963107D+02 E-N=-1.693579941975D+03 KE= 4.978543087026D+02 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|TEW1 11|19-Nov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9||P opt i||1,1|C,-2.7030637233,0.6854560968,0.01 24835853|H,-3.087109762,1.7090517607,0.0192645166|H,-3.0849173393,0.16 76294245,-0.8714452534|H,-3.0547728478,0.1671551283,0.9085556006|C,-0. 2623477409,-0.999701783,-0.0265086014|C,-0.2663385174,1.5710788346,1.4 53361025|H,0.8307618227,-0.9961983777,-0.0463516258|H,-0.6005736896,-1 .524642442,0.8708876753|H,-0.632886147,-1.527949805,-0.9090846442|H,-0 .6064659846,1.0592845615,2.357606816|H,0.826783454,1.5870635449,1.4429 487343|H,-0.6374740135,2.599381844,1.4651931205|C,-0.3166204234,1.5668 979242,-1.5122443305|H,-0.6853573119,1.0515017872,-2.4031423268|H,-0.6 896436959,2.5945848361,-1.51544235|H,0.776223624,1.5847018346,-1.53788 11524|P,-0.8869741042,0.7059258704,-0.0183079593||Version=EM64W-G09Rev D.01|HF=-500.8270111|RMSD=5.292e-010|RMSF=2.093e-005|Dipole=0.00014,0. 000047,-0.0001561|Quadrupole=1.2788215,0.2499571,-1.5287786,-2.2362213 ,0.0580347,-0.046342|PG=C01 [X(C4H12P1)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 16 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:41:09 2013.