Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3212. 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 13-May-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=(conver=9) ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni 0.55247 -0.00008 -0.00005 P -1.06568 1.48145 -0.42365 H -0.92929 2.0995 -1.68799 H -1.32746 2.57573 0.43854 P -1.06551 -1.48172 0.42344 H -1.32746 -2.57655 -0.43803 H -0.92893 -2.09911 1.6881 Cl 1.95493 -1.66958 -0.50392 Cl 1.95418 1.67009 0.50408 C -2.72755 -0.55692 0.53691 H -3.56924 -1.23984 0.40036 H -2.78585 -0.1236 1.54048 C -2.72777 0.55667 -0.5368 H -3.5694 1.2396 -0.39989 H -2.78645 0.12336 -1.54035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2344 estimate D2E/DX2 ! ! R2 R(1,5) 2.2344 estimate D2E/DX2 ! ! R3 R(1,8) 2.2379 estimate D2E/DX2 ! ! R4 R(1,9) 2.2379 estimate D2E/DX2 ! ! R5 R(2,3) 1.4139 estimate D2E/DX2 ! ! R6 R(2,4) 1.4175 estimate D2E/DX2 ! ! R7 R(2,13) 1.9054 estimate D2E/DX2 ! ! R8 R(5,6) 1.4175 estimate D2E/DX2 ! ! R9 R(5,7) 1.4139 estimate D2E/DX2 ! ! R10 R(5,10) 1.9054 estimate D2E/DX2 ! ! R11 R(10,11) 1.0925 estimate D2E/DX2 ! ! R12 R(10,12) 1.0947 estimate D2E/DX2 ! ! R13 R(10,13) 1.5469 estimate D2E/DX2 ! ! R14 R(13,14) 1.0925 estimate D2E/DX2 ! ! R15 R(13,15) 1.0947 estimate D2E/DX2 ! ! A1 A(2,1,5) 87.2029 estimate D2E/DX2 ! ! A2 A(2,1,8) 154.9316 estimate D2E/DX2 ! ! A3 A(2,1,9) 90.0839 estimate D2E/DX2 ! ! A4 A(5,1,8) 90.1023 estimate D2E/DX2 ! ! A5 A(5,1,9) 154.922 estimate D2E/DX2 ! ! A6 A(8,1,9) 102.4127 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9232 estimate D2E/DX2 ! ! A8 A(1,2,4) 122.0242 estimate D2E/DX2 ! ! A9 A(1,2,13) 108.7333 estimate D2E/DX2 ! ! A10 A(3,2,4) 102.9597 estimate D2E/DX2 ! ! A11 A(3,2,13) 104.0752 estimate D2E/DX2 ! ! A12 A(4,2,13) 104.4595 estimate D2E/DX2 ! ! A13 A(1,5,6) 122.0583 estimate D2E/DX2 ! ! A14 A(1,5,7) 112.8999 estimate D2E/DX2 ! ! A15 A(1,5,10) 108.7283 estimate D2E/DX2 ! ! A16 A(6,5,7) 102.9541 estimate D2E/DX2 ! ! A17 A(6,5,10) 104.47 estimate D2E/DX2 ! ! A18 A(7,5,10) 104.0594 estimate D2E/DX2 ! ! A19 A(5,10,11) 111.1738 estimate D2E/DX2 ! ! A20 A(5,10,12) 107.0485 estimate D2E/DX2 ! ! A21 A(5,10,13) 107.9505 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.7237 estimate D2E/DX2 ! ! A23 A(11,10,13) 111.2935 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.5708 estimate D2E/DX2 ! ! A25 A(2,13,10) 107.9415 estimate D2E/DX2 ! ! A26 A(2,13,14) 111.1725 estimate D2E/DX2 ! ! A27 A(2,13,15) 107.056 estimate D2E/DX2 ! ! A28 A(10,13,14) 111.2934 estimate D2E/DX2 ! ! A29 A(10,13,15) 110.5717 estimate D2E/DX2 ! ! A30 A(14,13,15) 108.7257 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -126.5778 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 109.9383 estimate D2E/DX2 ! ! D3 D(5,1,2,13) -11.602 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -42.3303 estimate D2E/DX2 ! ! D5 D(8,1,2,4) -165.8142 estimate D2E/DX2 ! ! D6 D(8,1,2,13) 72.6454 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 78.3634 estimate D2E/DX2 ! ! D8 D(9,1,2,4) -45.1205 estimate D2E/DX2 ! ! D9 D(9,1,2,13) -166.6609 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 109.9604 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -126.5567 estimate D2E/DX2 ! ! D12 D(2,1,5,10) -11.6168 estimate D2E/DX2 ! ! D13 D(8,1,5,6) -45.106 estimate D2E/DX2 ! ! D14 D(8,1,5,7) 78.3769 estimate D2E/DX2 ! ! D15 D(8,1,5,10) -166.6832 estimate D2E/DX2 ! ! D16 D(9,1,5,6) -165.8334 estimate D2E/DX2 ! ! D17 D(9,1,5,7) -42.3504 estimate D2E/DX2 ! ! D18 D(9,1,5,10) 72.5895 estimate D2E/DX2 ! ! D19 D(1,2,13,10) 38.2105 estimate D2E/DX2 ! ! D20 D(1,2,13,14) 160.5375 estimate D2E/DX2 ! ! D21 D(1,2,13,15) -80.8459 estimate D2E/DX2 ! ! D22 D(3,2,13,10) 158.8106 estimate D2E/DX2 ! ! D23 D(3,2,13,14) -78.8625 estimate D2E/DX2 ! ! D24 D(3,2,13,15) 39.7542 estimate D2E/DX2 ! ! D25 D(4,2,13,10) -93.5261 estimate D2E/DX2 ! ! D26 D(4,2,13,14) 28.8009 estimate D2E/DX2 ! ! D27 D(4,2,13,15) 147.4175 estimate D2E/DX2 ! ! D28 D(1,5,10,11) 160.5598 estimate D2E/DX2 ! ! D29 D(1,5,10,12) -80.8299 estimate D2E/DX2 ! ! D30 D(1,5,10,13) 38.2261 estimate D2E/DX2 ! ! D31 D(6,5,10,11) 28.7771 estimate D2E/DX2 ! ! D32 D(6,5,10,12) 147.3874 estimate D2E/DX2 ! ! D33 D(6,5,10,13) -93.5567 estimate D2E/DX2 ! ! D34 D(7,5,10,11) -78.8782 estimate D2E/DX2 ! ! D35 D(7,5,10,12) 39.7321 estimate D2E/DX2 ! ! D36 D(7,5,10,13) 158.788 estimate D2E/DX2 ! ! D37 D(5,10,13,2) -47.045 estimate D2E/DX2 ! ! D38 D(5,10,13,14) -169.2976 estimate D2E/DX2 ! ! D39 D(5,10,13,15) 69.7513 estimate D2E/DX2 ! ! D40 D(11,10,13,2) -169.3051 estimate D2E/DX2 ! ! D41 D(11,10,13,14) 68.4423 estimate D2E/DX2 ! ! D42 D(11,10,13,15) -52.5089 estimate D2E/DX2 ! ! D43 D(12,10,13,2) 69.747 estimate D2E/DX2 ! ! D44 D(12,10,13,14) -52.5056 estimate D2E/DX2 ! ! D45 D(12,10,13,15) -173.4568 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.552466 -0.000077 -0.000049 2 15 0 -1.065676 1.481445 -0.423649 3 1 0 -0.929290 2.099495 -1.687992 4 1 0 -1.327457 2.575726 0.438539 5 15 0 -1.065512 -1.481723 0.423439 6 1 0 -1.327455 -2.576551 -0.438026 7 1 0 -0.928933 -2.099110 1.688095 8 17 0 1.954928 -1.669579 -0.503921 9 17 0 1.954177 1.670094 0.504076 10 6 0 -2.727550 -0.556918 0.536908 11 1 0 -3.569244 -1.239843 0.400358 12 1 0 -2.785854 -0.123597 1.540483 13 6 0 -2.727774 0.556668 -0.536795 14 1 0 -3.569402 1.239596 -0.399888 15 1 0 -2.786448 0.123364 -1.540350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234441 0.000000 3 H 3.074566 1.413913 0.000000 4 H 3.218887 1.417515 2.215280 0.000000 5 P 2.234384 3.081870 4.159546 4.065924 0.000000 6 H 3.219339 4.066456 4.856579 5.226311 1.417528 7 H 3.074136 4.159151 5.387601 4.855338 1.413922 8 Cl 2.237861 4.365712 4.891488 5.448385 3.165177 9 Cl 2.237947 3.164771 3.647455 3.404936 4.365659 10 C 3.370000 2.799896 3.903902 3.432695 1.905390 11 H 4.322712 3.788436 4.741491 4.425566 2.515495 12 H 3.678706 3.064798 4.337282 3.259992 2.460055 13 C 3.370169 1.905409 2.634410 2.643626 2.800036 14 H 4.322783 2.515492 3.060854 2.741263 3.788523 15 H 3.679145 2.460175 2.715866 3.472569 3.065027 6 7 8 9 10 6 H 0.000000 7 H 2.215211 0.000000 8 Cl 3.406021 3.647751 0.000000 9 Cl 5.448914 4.890923 3.488477 0.000000 10 C 2.643800 2.634124 4.924118 5.184518 0.000000 11 H 2.741404 3.060694 5.614167 6.243931 1.092466 12 H 3.472522 2.715253 5.389310 5.172945 1.094682 13 C 3.433323 3.903732 5.185070 4.923799 1.546904 14 H 4.426145 4.741172 6.244385 5.613591 2.194029 15 H 3.260877 4.337351 5.173923 5.389395 2.186608 11 12 13 14 15 11 H 0.000000 12 H 1.777524 0.000000 13 C 2.194033 2.186600 0.000000 14 H 2.605381 2.497455 1.092461 0.000000 15 H 2.497489 3.090715 1.094677 1.777539 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.552466 -0.000077 -0.000049 2 15 0 -1.065676 1.481445 -0.423649 3 1 0 -0.929290 2.099495 -1.687992 4 1 0 -1.327457 2.575726 0.438539 5 15 0 -1.065512 -1.481723 0.423439 6 1 0 -1.327455 -2.576551 -0.438026 7 1 0 -0.928933 -2.099110 1.688095 8 17 0 1.954928 -1.669579 -0.503921 9 17 0 1.954177 1.670094 0.504076 10 6 0 -2.727550 -0.556918 0.536908 11 1 0 -3.569244 -1.239843 0.400358 12 1 0 -2.785854 -0.123597 1.540483 13 6 0 -2.727774 0.556668 -0.536795 14 1 0 -3.569402 1.239596 -0.399888 15 1 0 -2.786448 0.123364 -1.540350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300760 0.8079567 0.5361750 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0235003343 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -3192.33885934 A.U. after 17 cycles NFock= 17 Conv=0.56D-09 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.86025-101.46553-101.46552 -77.15270 -77.15269 Alpha occ. eigenvalues -- -35.81407 -31.25347 -31.25171 -31.22083 -10.25902 Alpha occ. eigenvalues -- -10.25883 -9.38214 -9.38213 -7.14278 -7.14277 Alpha occ. eigenvalues -- -7.13830 -7.13829 -7.13762 -7.13761 -6.62499 Alpha occ. eigenvalues -- -6.62499 -4.78700 -4.78700 -4.78668 -4.78667 Alpha occ. eigenvalues -- -4.78367 -4.78367 -4.02001 -2.62634 -2.62369 Alpha occ. eigenvalues -- -2.57109 -0.83991 -0.73579 -0.73356 -0.72512 Alpha occ. eigenvalues -- -0.67917 -0.62756 -0.51680 -0.50943 -0.46943 Alpha occ. eigenvalues -- -0.44326 -0.42054 -0.40053 -0.39346 -0.39269 Alpha occ. eigenvalues -- -0.34618 -0.31771 -0.30801 -0.30597 -0.28002 Alpha occ. eigenvalues -- -0.27924 -0.24902 -0.24858 -0.23342 -0.23112 Alpha occ. eigenvalues -- -0.21995 Alpha virt. eigenvalues -- -0.09404 -0.04060 -0.03017 0.01746 0.01951 Alpha virt. eigenvalues -- 0.03018 0.03196 0.05530 0.07812 0.09239 Alpha virt. eigenvalues -- 0.10117 0.11175 0.11511 0.13098 0.13352 Alpha virt. eigenvalues -- 0.17235 0.18588 0.21596 0.24449 0.24845 Alpha virt. eigenvalues -- 0.28510 0.29632 0.32328 0.32598 0.38709 Alpha virt. eigenvalues -- 0.40077 0.44008 0.44550 0.45786 0.49092 Alpha virt. eigenvalues -- 0.51180 0.51244 0.53862 0.56583 0.56637 Alpha virt. eigenvalues -- 0.57969 0.58267 0.61343 0.62249 0.65514 Alpha virt. eigenvalues -- 0.66534 0.68977 0.70272 0.70297 0.72245 Alpha virt. eigenvalues -- 0.74230 0.74831 0.76392 0.78271 0.83706 Alpha virt. eigenvalues -- 0.84788 0.85750 0.86386 0.88046 0.90172 Alpha virt. eigenvalues -- 0.93065 0.94594 0.94938 0.95339 0.97188 Alpha virt. eigenvalues -- 0.97886 0.97915 0.98177 0.99419 1.03782 Alpha virt. eigenvalues -- 1.06112 1.09679 1.11803 1.14161 1.17876 Alpha virt. eigenvalues -- 1.22667 1.29450 1.46235 1.51540 1.54895 Alpha virt. eigenvalues -- 1.84004 1.86874 1.92584 1.94378 1.94833 Alpha virt. eigenvalues -- 1.95026 2.05247 2.10494 2.12972 2.17060 Alpha virt. eigenvalues -- 2.22340 2.27361 2.35248 2.36356 2.36505 Alpha virt. eigenvalues -- 2.40117 2.42952 2.45785 2.47151 2.54334 Alpha virt. eigenvalues -- 3.41089 3.41424 4.10612 4.32578 4.34668 Alpha virt. eigenvalues -- 4.35476 32.58403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.229294 0.045870 0.002656 -0.003080 0.045866 -0.003073 2 P 0.045870 14.117278 0.255643 0.279542 -0.008938 0.000006 3 H 0.002656 0.255643 0.741057 -0.038118 0.001894 0.000022 4 H -0.003080 0.279542 -0.038118 0.728943 0.000004 -0.000010 5 P 0.045866 -0.008938 0.001894 0.000004 14.117302 0.279552 6 H -0.003073 0.000006 0.000022 -0.000010 0.279552 0.728961 7 H 0.002652 0.001895 -0.000003 0.000022 0.255609 -0.038130 8 Cl 0.203391 -0.004094 0.000055 -0.000030 -0.004879 -0.002459 9 Cl 0.203326 -0.004864 -0.002514 -0.002468 -0.004100 -0.000030 10 C -0.002741 -0.067423 0.001855 -0.001448 0.237829 -0.022379 11 H -0.001471 0.006137 -0.000041 -0.000057 -0.020514 -0.002323 12 H 0.000926 -0.003767 -0.000093 0.001291 -0.032816 0.001302 13 C -0.002744 0.237804 -0.019120 -0.022368 -0.067419 -0.001446 14 H -0.001472 -0.020519 0.000170 -0.002324 0.006135 -0.000057 15 H 0.000926 -0.032800 -0.002215 0.001303 -0.003758 0.001288 7 8 9 10 11 12 1 Ni 0.002652 0.203391 0.203326 -0.002741 -0.001471 0.000926 2 P 0.001895 -0.004094 -0.004864 -0.067423 0.006137 -0.003767 3 H -0.000003 0.000055 -0.002514 0.001855 -0.000041 -0.000093 4 H 0.000022 -0.000030 -0.002468 -0.001448 -0.000057 0.001291 5 P 0.255609 -0.004879 -0.004100 0.237829 -0.020514 -0.032816 6 H -0.038130 -0.002459 -0.000030 -0.022379 -0.002323 0.001302 7 H 0.741110 -0.002513 0.000055 -0.019112 0.000170 -0.002217 8 Cl -0.002513 17.225385 -0.019779 0.001000 -0.000011 -0.000015 9 Cl 0.000055 -0.019779 17.225466 0.000055 -0.000001 -0.000026 10 C -0.019112 0.001000 0.000055 5.313834 0.364227 0.370926 11 H 0.000170 -0.000011 -0.000001 0.364227 0.513281 -0.024204 12 H -0.002217 -0.000015 -0.000026 0.370926 -0.024204 0.515209 13 C 0.001856 0.000055 0.001002 0.349090 -0.029842 -0.031046 14 H -0.000041 -0.000001 -0.000011 -0.029844 -0.001355 -0.004471 15 H -0.000093 -0.000026 -0.000015 -0.031048 -0.004471 0.004171 13 14 15 1 Ni -0.002744 -0.001472 0.000926 2 P 0.237804 -0.020519 -0.032800 3 H -0.019120 0.000170 -0.002215 4 H -0.022368 -0.002324 0.001303 5 P -0.067419 0.006135 -0.003758 6 H -0.001446 -0.000057 0.001288 7 H 0.001856 -0.000041 -0.000093 8 Cl 0.000055 -0.000001 -0.000026 9 Cl 0.001002 -0.000011 -0.000015 10 C 0.349090 -0.029844 -0.031048 11 H -0.029842 -0.001355 -0.004471 12 H -0.031046 -0.004471 0.004171 13 C 5.313831 0.364236 0.370920 14 H 0.364236 0.513282 -0.024205 15 H 0.370920 -0.024205 0.515210 Mulliken charges: 1 1 Ni 0.279674 2 P 0.198229 3 H 0.058754 4 H 0.058800 5 P 0.198232 6 H 0.058777 7 H 0.058740 8 Cl -0.396079 9 Cl -0.396094 10 C -0.464821 11 H 0.200475 12 H 0.204830 13 C -0.464808 14 H 0.200477 15 H 0.204815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.279674 2 P 0.315782 5 P 0.315750 8 Cl -0.396079 9 Cl -0.396094 10 C -0.059516 13 C -0.059516 Electronic spatial extent (au): = 2059.7046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9409 Y= -0.0010 Z= -0.0005 Tot= 11.9409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.4188 YY= -81.1586 ZZ= -78.1944 XY= 0.0008 XZ= 0.0005 YZ= -5.6979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4948 YY= -0.2347 ZZ= 2.7295 XY= 0.0008 XZ= 0.0005 YZ= -5.6979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6906 YYY= -0.0129 ZZZ= -0.0027 XYY= -26.5452 XXY= 0.0038 XXZ= 0.0004 XZZ= -2.9133 YZZ= 0.0010 YYZ= -0.0048 XYZ= -3.5791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1511.4639 YYYY= -985.9978 ZZZZ= -226.7130 XXXY= 0.0140 XXXZ= 0.0018 YYYX= -0.0004 YYYZ= -11.4176 ZZZX= 0.0019 ZZZY= -8.8552 XXYY= -435.0100 XXZZ= -291.3863 YYZZ= -200.1313 XXYZ= -7.7457 YYXZ= 0.0011 ZZXY= -0.0029 N-N= 9.920235003343D+02 E-N=-9.582655436837D+03 KE= 3.183796869413D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.008794511 0.000014477 -0.000020453 2 15 0.004250507 -0.015013806 0.004695076 3 1 -0.002182525 0.001111615 0.003639640 4 1 0.000165765 -0.001970323 -0.003398016 5 15 0.004252785 0.015009110 -0.004651088 6 1 0.000169690 0.001982690 0.003386751 7 1 -0.002181966 -0.001121105 -0.003643637 8 17 -0.006181302 0.007513647 0.006390601 9 17 -0.006177741 -0.007524842 -0.006389713 10 6 0.010039710 -0.003473900 -0.005964575 11 1 -0.001223991 -0.000470070 0.001018869 12 1 -0.000485635 -0.000413588 0.000520754 13 6 0.010060377 0.003471277 0.005958782 14 1 -0.001226066 0.000470809 -0.001019554 15 1 -0.000485098 0.000414009 -0.000523437 ------------------------------------------------------------------- Cartesian Forces: Max 0.015013806 RMS 0.005275720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014796928 RMS 0.003605679 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00529 0.01447 0.02970 0.03830 0.04474 Eigenvalues --- 0.04950 0.05044 0.05127 0.05210 0.05721 Eigenvalues --- 0.06227 0.06368 0.07333 0.07442 0.07543 Eigenvalues --- 0.08299 0.08772 0.08824 0.10431 0.11698 Eigenvalues --- 0.12461 0.12463 0.12472 0.12798 0.13192 Eigenvalues --- 0.13264 0.18947 0.19170 0.20425 0.21077 Eigenvalues --- 0.21078 0.21292 0.21292 0.21961 0.27261 Eigenvalues --- 0.34277 0.34278 0.34529 0.34530 RFO step: Lambda=-8.48042616D-03 EMin= 5.29046510D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03983405 RMS(Int)= 0.00081189 Iteration 2 RMS(Cart)= 0.00082189 RMS(Int)= 0.00011967 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00011967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22248 -0.01480 0.00000 -0.10807 -0.10809 4.11440 R2 4.22237 -0.01479 0.00000 -0.10800 -0.10802 4.11436 R3 4.22895 -0.01092 0.00000 -0.08202 -0.08202 4.14692 R4 4.22911 -0.01092 0.00000 -0.08209 -0.08209 4.14702 R5 2.67191 -0.00298 0.00000 -0.01345 -0.01345 2.65846 R6 2.67871 -0.00362 0.00000 -0.01651 -0.01651 2.66221 R7 3.60070 -0.01027 0.00000 -0.05274 -0.05271 3.54799 R8 2.67874 -0.00362 0.00000 -0.01652 -0.01652 2.66222 R9 2.67193 -0.00298 0.00000 -0.01346 -0.01346 2.65847 R10 3.60066 -0.01026 0.00000 -0.05271 -0.05267 3.54799 R11 2.06446 0.00111 0.00000 0.00314 0.00314 2.06760 R12 2.06865 0.00034 0.00000 0.00097 0.00097 2.06962 R13 2.92322 -0.00505 0.00000 -0.01751 -0.01756 2.90567 R14 2.06445 0.00111 0.00000 0.00314 0.00314 2.06759 R15 2.06864 0.00034 0.00000 0.00098 0.00098 2.06962 A1 1.52198 0.00081 0.00000 0.00715 0.00745 1.52943 A2 2.70407 0.00457 0.00000 0.04013 0.04017 2.74423 A3 1.57226 -0.00093 0.00000 -0.01152 -0.01110 1.56116 A4 1.57258 -0.00093 0.00000 -0.01155 -0.01112 1.56146 A5 2.70390 0.00457 0.00000 0.04010 0.04013 2.74403 A6 1.78744 -0.00241 0.00000 -0.01516 -0.01498 1.77246 A7 1.97088 0.00253 0.00000 0.02340 0.02358 1.99446 A8 2.12972 -0.00020 0.00000 0.00133 0.00129 2.13102 A9 1.89775 0.00048 0.00000 0.01200 0.01184 1.90959 A10 1.79699 -0.00168 0.00000 -0.02313 -0.02324 1.77374 A11 1.81646 -0.00250 0.00000 -0.01643 -0.01660 1.79986 A12 1.82316 0.00080 0.00000 -0.00266 -0.00267 1.82049 A13 2.13032 -0.00022 0.00000 0.00114 0.00111 2.13143 A14 1.97048 0.00253 0.00000 0.02353 0.02370 1.99418 A15 1.89767 0.00048 0.00000 0.01203 0.01186 1.90953 A16 1.79689 -0.00167 0.00000 -0.02311 -0.02322 1.77367 A17 1.82335 0.00080 0.00000 -0.00272 -0.00273 1.82062 A18 1.81618 -0.00250 0.00000 -0.01633 -0.01650 1.79968 A19 1.94035 0.00081 0.00000 0.00986 0.00981 1.95015 A20 1.86835 -0.00056 0.00000 -0.00749 -0.00731 1.86103 A21 1.88409 -0.00029 0.00000 -0.00069 -0.00102 1.88307 A22 1.89759 -0.00057 0.00000 -0.00854 -0.00854 1.88904 A23 1.94244 0.00063 0.00000 0.00961 0.00972 1.95216 A24 1.92982 -0.00006 0.00000 -0.00332 -0.00335 1.92648 A25 1.88393 -0.00028 0.00000 -0.00064 -0.00097 1.88296 A26 1.94033 0.00081 0.00000 0.00986 0.00980 1.95013 A27 1.86848 -0.00057 0.00000 -0.00751 -0.00734 1.86114 A28 1.94244 0.00063 0.00000 0.00960 0.00972 1.95216 A29 1.92984 -0.00006 0.00000 -0.00332 -0.00335 1.92649 A30 1.89762 -0.00056 0.00000 -0.00855 -0.00856 1.88907 D1 -2.20920 0.00142 0.00000 0.00476 0.00471 -2.20449 D2 1.91879 0.00151 0.00000 0.01406 0.01406 1.93285 D3 -0.20249 0.00009 0.00000 0.00547 0.00557 -0.19692 D4 -0.73880 -0.00026 0.00000 -0.01787 -0.01798 -0.75678 D5 -2.89400 -0.00017 0.00000 -0.00858 -0.00862 -2.90262 D6 1.26790 -0.00159 0.00000 -0.01716 -0.01711 1.25079 D7 1.36770 -0.00321 0.00000 -0.03616 -0.03623 1.33147 D8 -0.78750 -0.00311 0.00000 -0.02687 -0.02687 -0.81438 D9 -2.90878 -0.00453 0.00000 -0.03545 -0.03537 -2.94415 D10 1.91917 0.00150 0.00000 0.01401 0.01401 1.93318 D11 -2.20883 0.00141 0.00000 0.00472 0.00466 -2.20417 D12 -0.20275 0.00009 0.00000 0.00561 0.00572 -0.19703 D13 -0.78725 -0.00312 0.00000 -0.02695 -0.02695 -0.81420 D14 1.36793 -0.00321 0.00000 -0.03624 -0.03630 1.33163 D15 -2.90917 -0.00453 0.00000 -0.03534 -0.03525 -2.94442 D16 -2.89434 -0.00017 0.00000 -0.00861 -0.00866 -2.90300 D17 -0.73915 -0.00026 0.00000 -0.01790 -0.01801 -0.75716 D18 1.26692 -0.00158 0.00000 -0.01700 -0.01695 1.24997 D19 0.66690 -0.00118 0.00000 -0.02712 -0.02723 0.63966 D20 2.80191 -0.00008 0.00000 -0.00942 -0.00948 2.79242 D21 -1.41103 -0.00065 0.00000 -0.01881 -0.01886 -1.42989 D22 2.77177 0.00064 0.00000 -0.00286 -0.00302 2.76875 D23 -1.37641 0.00174 0.00000 0.01484 0.01473 -1.36168 D24 0.69384 0.00117 0.00000 0.00545 0.00535 0.69919 D25 -1.63234 -0.00178 0.00000 -0.03473 -0.03475 -1.66709 D26 0.50267 -0.00068 0.00000 -0.01702 -0.01700 0.48567 D27 2.57292 -0.00126 0.00000 -0.02642 -0.02638 2.54654 D28 2.80230 -0.00009 0.00000 -0.00958 -0.00965 2.79264 D29 -1.41075 -0.00066 0.00000 -0.01894 -0.01900 -1.42974 D30 0.66717 -0.00119 0.00000 -0.02727 -0.02738 0.63979 D31 0.50225 -0.00068 0.00000 -0.01694 -0.01692 0.48533 D32 2.57239 -0.00125 0.00000 -0.02630 -0.02626 2.54613 D33 -1.63287 -0.00178 0.00000 -0.03463 -0.03465 -1.66752 D34 -1.37669 0.00175 0.00000 0.01488 0.01476 -1.36192 D35 0.69346 0.00117 0.00000 0.00552 0.00542 0.69888 D36 2.77137 0.00064 0.00000 -0.00281 -0.00296 2.76841 D37 -0.82109 0.00178 0.00000 0.04101 0.04087 -0.78022 D38 -2.95480 0.00057 0.00000 0.02313 0.02305 -2.93175 D39 1.21739 0.00090 0.00000 0.02977 0.02967 1.24706 D40 -2.95493 0.00057 0.00000 0.02315 0.02308 -2.93185 D41 1.19454 -0.00064 0.00000 0.00528 0.00527 1.19981 D42 -0.91645 -0.00031 0.00000 0.01192 0.01188 -0.90457 D43 1.21731 0.00090 0.00000 0.02977 0.02967 1.24699 D44 -0.91640 -0.00031 0.00000 0.01189 0.01186 -0.90454 D45 -3.02739 0.00003 0.00000 0.01853 0.01847 -3.00892 Item Value Threshold Converged? Maximum Force 0.014797 0.000450 NO RMS Force 0.003606 0.000300 NO Maximum Displacement 0.178539 0.001800 NO RMS Displacement 0.039745 0.001200 NO Predicted change in Energy=-4.544782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.515606 -0.000057 -0.000070 2 15 0 -1.055526 1.450399 -0.410089 3 1 0 -0.947171 2.081855 -1.662524 4 1 0 -1.303073 2.546228 0.439934 5 15 0 -1.055364 -1.450643 0.410002 6 1 0 -1.303013 -2.546892 -0.439459 7 1 0 -0.946810 -2.081584 1.662686 8 17 0 1.903592 -1.649740 -0.409557 9 17 0 1.902920 1.650216 0.409597 10 6 0 -2.707862 -0.566244 0.520246 11 1 0 -3.546080 -1.254018 0.373731 12 1 0 -2.775783 -0.153972 1.532605 13 6 0 -2.708030 0.565981 -0.520102 14 1 0 -3.546212 1.253740 -0.373326 15 1 0 -2.776218 0.153721 -1.532446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.177244 0.000000 3 H 3.039380 1.406795 0.000000 4 H 3.159867 1.408779 2.182347 0.000000 5 P 2.177224 3.014730 4.097025 4.004651 0.000000 6 H 3.160191 4.005054 4.800814 5.168482 1.408786 7 H 3.039107 4.096721 5.328345 4.799863 1.406801 8 Cl 2.194457 4.285702 4.860204 5.348877 3.076806 9 Cl 2.194509 3.076396 3.550073 3.328986 4.285647 10 C 3.313916 2.768138 3.857065 3.415752 1.877516 11 H 4.267252 3.759137 4.693475 4.413313 2.498729 12 H 3.634009 3.050795 4.307156 3.264029 2.429287 13 C 3.314010 1.877517 2.589137 2.610930 2.768243 14 H 4.267281 2.498708 3.017088 2.713593 3.759204 15 H 3.634272 2.429371 2.660834 3.432860 3.050972 6 7 8 9 10 6 H 0.000000 7 H 2.182294 0.000000 8 Cl 3.329879 3.550419 0.000000 9 Cl 5.349264 4.859787 3.400107 0.000000 10 C 2.611054 2.588963 4.827423 5.117055 0.000000 11 H 2.713697 3.017031 5.519879 6.174744 1.094125 12 H 3.432805 2.660404 5.282600 5.138726 1.095195 13 C 3.416219 3.856950 5.117490 4.827087 1.537614 14 H 4.413742 4.693253 6.175101 5.519348 2.194001 15 H 3.264700 4.307226 5.139453 5.282553 2.176366 11 12 13 14 15 11 H 0.000000 12 H 1.773823 0.000000 13 C 2.194005 2.176357 0.000000 14 H 2.616667 2.491543 1.094123 0.000000 15 H 2.491571 3.080457 1.095193 1.773835 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.534850 -0.000063 -0.000057 2 15 0 -1.036260 1.461368 -0.369143 3 1 0 -0.927876 2.127803 -1.603319 4 1 0 -1.283814 2.532854 0.511364 5 15 0 -1.036140 -1.461595 0.369019 6 1 0 -1.283784 -2.533514 -0.510947 7 1 0 -0.927616 -2.127525 1.603462 8 17 0 1.922830 -1.637588 -0.455760 9 17 0 1.922172 1.638020 0.455895 10 6 0 -2.688633 -0.580631 0.504066 11 1 0 -3.526854 -1.264004 0.338246 12 1 0 -2.756569 -0.196999 1.527620 13 6 0 -2.688771 0.580409 -0.504022 14 1 0 -3.526949 1.263776 -0.337974 15 1 0 -2.756943 0.196790 -1.527564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857161 0.8445691 0.5539790 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.6777061987 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003788 0.000001 0.000008 Ang= -0.43 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.34495335 A.U. after 14 cycles NFock= 14 Conv=0.70D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.009557400 0.000008931 -0.000013045 2 15 0.004085800 -0.007598797 0.003213764 3 1 -0.000294486 0.001633974 0.000334246 4 1 0.000032009 0.000475135 0.000242588 5 15 0.004087467 0.007597155 -0.003186174 6 1 0.000034518 -0.000469458 -0.000250309 7 1 -0.000294068 -0.001639716 -0.000337010 8 17 -0.000115915 0.000922142 0.004153789 9 17 -0.000111625 -0.000927532 -0.004152645 10 6 0.002481298 -0.002486907 -0.001313642 11 1 -0.000481202 0.000118914 0.000671624 12 1 -0.000937989 -0.000044589 0.000586862 13 6 0.002491426 0.002484517 0.001310033 14 1 -0.000482931 -0.000119277 -0.000672482 15 1 -0.000936904 0.000045508 -0.000587599 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557400 RMS 0.002729497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006753441 RMS 0.001698791 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.09D-03 DEPred=-4.54D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0458D-01 Trust test= 1.34D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.01449 0.02929 0.03804 0.03940 Eigenvalues --- 0.04702 0.04851 0.04951 0.05120 0.05718 Eigenvalues --- 0.06142 0.06315 0.06794 0.07386 0.07448 Eigenvalues --- 0.07752 0.08373 0.08955 0.08982 0.11048 Eigenvalues --- 0.11734 0.12462 0.12841 0.12935 0.13204 Eigenvalues --- 0.14318 0.19223 0.19632 0.20517 0.21077 Eigenvalues --- 0.21198 0.21292 0.21923 0.22562 0.27578 Eigenvalues --- 0.34277 0.34283 0.34529 0.34538 RFO step: Lambda=-1.91017627D-03 EMin= 5.10342021D-03 Quartic linear search produced a step of 0.59692. Iteration 1 RMS(Cart)= 0.04784728 RMS(Int)= 0.00181514 Iteration 2 RMS(Cart)= 0.00161659 RMS(Int)= 0.00029802 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00029801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11440 -0.00675 -0.06452 -0.03541 -0.10002 4.01437 R2 4.11436 -0.00675 -0.06448 -0.03538 -0.09996 4.01440 R3 4.14692 -0.00154 -0.04896 0.01776 -0.03120 4.11572 R4 4.14702 -0.00154 -0.04900 0.01777 -0.03123 4.11579 R5 2.65846 0.00041 -0.00803 0.00862 0.00059 2.65905 R6 2.66221 0.00051 -0.00985 0.01063 0.00078 2.66299 R7 3.54799 -0.00151 -0.03146 0.00883 -0.02253 3.52547 R8 2.66222 0.00051 -0.00986 0.01064 0.00078 2.66300 R9 2.65847 0.00041 -0.00803 0.00862 0.00058 2.65905 R10 3.54799 -0.00151 -0.03144 0.00883 -0.02250 3.52549 R11 2.06760 0.00020 0.00187 -0.00030 0.00157 2.06917 R12 2.06962 0.00058 0.00058 0.00231 0.00289 2.07251 R13 2.90567 -0.00012 -0.01048 0.00813 -0.00234 2.90333 R14 2.06759 0.00020 0.00187 -0.00029 0.00158 2.06917 R15 2.06962 0.00058 0.00058 0.00231 0.00289 2.07251 A1 1.52943 0.00125 0.00445 0.00918 0.01427 1.54370 A2 2.74423 0.00440 0.02398 0.04448 0.06866 2.81289 A3 1.56116 -0.00101 -0.00662 -0.00888 -0.01409 1.54707 A4 1.56146 -0.00102 -0.00664 -0.00892 -0.01415 1.54731 A5 2.74403 0.00440 0.02396 0.04449 0.06865 2.81269 A6 1.77246 -0.00221 -0.00894 -0.02208 -0.02997 1.74249 A7 1.99446 0.00116 0.01407 0.00646 0.02082 2.01528 A8 2.13102 -0.00078 0.00077 -0.01177 -0.01106 2.11996 A9 1.90959 0.00016 0.00707 0.00376 0.01042 1.92002 A10 1.77374 -0.00063 -0.01388 -0.00328 -0.01722 1.75653 A11 1.79986 -0.00127 -0.00991 -0.00089 -0.01099 1.78887 A12 1.82049 0.00121 -0.00159 0.00700 0.00557 1.82606 A13 2.13143 -0.00079 0.00066 -0.01190 -0.01129 2.12014 A14 1.99418 0.00117 0.01415 0.00654 0.02098 2.01516 A15 1.90953 0.00016 0.00708 0.00378 0.01046 1.91999 A16 1.77367 -0.00063 -0.01386 -0.00327 -0.01719 1.75648 A17 1.82062 0.00121 -0.00163 0.00697 0.00550 1.82612 A18 1.79968 -0.00126 -0.00985 -0.00083 -0.01087 1.78881 A19 1.95015 0.00079 0.00585 0.00725 0.01298 1.96313 A20 1.86103 -0.00011 -0.00437 0.00301 -0.00105 1.85999 A21 1.88307 -0.00042 -0.00061 -0.00128 -0.00242 1.88065 A22 1.88904 -0.00051 -0.00510 -0.00818 -0.01329 1.87575 A23 1.95216 0.00035 0.00580 0.00286 0.00888 1.96104 A24 1.92648 -0.00011 -0.00200 -0.00367 -0.00573 1.92074 A25 1.88296 -0.00041 -0.00058 -0.00125 -0.00236 1.88061 A26 1.95013 0.00078 0.00585 0.00727 0.01299 1.96312 A27 1.86114 -0.00011 -0.00438 0.00297 -0.00110 1.86004 A28 1.95216 0.00035 0.00580 0.00286 0.00887 1.96103 A29 1.92649 -0.00011 -0.00200 -0.00368 -0.00574 1.92075 A30 1.88907 -0.00051 -0.00511 -0.00819 -0.01331 1.87576 D1 -2.20449 0.00087 0.00281 -0.00185 0.00090 -2.20359 D2 1.93285 0.00135 0.00839 0.00750 0.01587 1.94872 D3 -0.19692 0.00009 0.00333 0.00339 0.00691 -0.19001 D4 -0.75678 -0.00026 -0.01073 -0.01797 -0.02885 -0.78562 D5 -2.90262 0.00022 -0.00515 -0.00861 -0.01387 -2.91650 D6 1.25079 -0.00104 -0.01021 -0.01273 -0.02283 1.22796 D7 1.33147 -0.00355 -0.02163 -0.04674 -0.06848 1.26299 D8 -0.81438 -0.00307 -0.01604 -0.03739 -0.05351 -0.86788 D9 -2.94415 -0.00433 -0.02111 -0.04150 -0.06246 -3.00661 D10 1.93318 0.00135 0.00837 0.00746 0.01579 1.94898 D11 -2.20417 0.00087 0.00278 -0.00191 0.00081 -2.20336 D12 -0.19703 0.00010 0.00341 0.00347 0.00709 -0.18995 D13 -0.81420 -0.00307 -0.01609 -0.03742 -0.05359 -0.86779 D14 1.33163 -0.00355 -0.02167 -0.04679 -0.06857 1.26306 D15 -2.94442 -0.00432 -0.02104 -0.04141 -0.06230 -3.00672 D16 -2.90300 0.00023 -0.00517 -0.00862 -0.01390 -2.91690 D17 -0.75716 -0.00026 -0.01075 -0.01799 -0.02888 -0.78605 D18 1.24997 -0.00103 -0.01012 -0.01261 -0.02261 1.22736 D19 0.63966 -0.00075 -0.01626 -0.01354 -0.03003 0.60963 D20 2.79242 -0.00009 -0.00566 -0.00609 -0.01190 2.78053 D21 -1.42989 -0.00035 -0.01126 -0.01017 -0.02154 -1.45143 D22 2.76875 -0.00002 -0.00180 -0.00463 -0.00666 2.76208 D23 -1.36168 0.00064 0.00879 0.00282 0.01147 -1.35021 D24 0.69919 0.00038 0.00319 -0.00126 0.00183 0.70102 D25 -1.66709 -0.00075 -0.02074 -0.00626 -0.02712 -1.69421 D26 0.48567 -0.00008 -0.01015 0.00119 -0.00899 0.47668 D27 2.54654 -0.00034 -0.01574 -0.00289 -0.01863 2.52792 D28 2.79264 -0.00010 -0.00576 -0.00620 -0.01211 2.78054 D29 -1.42974 -0.00035 -0.01134 -0.01026 -0.02171 -1.45145 D30 0.63979 -0.00076 -0.01634 -0.01362 -0.03020 0.60959 D31 0.48533 -0.00008 -0.01010 0.00124 -0.00888 0.47645 D32 2.54613 -0.00033 -0.01568 -0.00281 -0.01848 2.52765 D33 -1.66752 -0.00074 -0.02068 -0.00618 -0.02697 -1.69449 D34 -1.36192 0.00064 0.00881 0.00286 0.01153 -1.35039 D35 0.69888 0.00039 0.00324 -0.00120 0.00193 0.70080 D36 2.76841 -0.00002 -0.00177 -0.00457 -0.00656 2.76185 D37 -0.78022 0.00133 0.02439 0.02101 0.04509 -0.73513 D38 -2.93175 0.00040 0.01376 0.01087 0.02446 -2.90728 D39 1.24706 0.00089 0.01771 0.02186 0.03936 1.28642 D40 -2.93185 0.00040 0.01378 0.01091 0.02452 -2.90734 D41 1.19981 -0.00053 0.00314 0.00077 0.00389 1.20370 D42 -0.90457 -0.00003 0.00709 0.01176 0.01879 -0.88578 D43 1.24699 0.00089 0.01771 0.02188 0.03939 1.28638 D44 -0.90454 -0.00004 0.00708 0.01174 0.01876 -0.88578 D45 -3.00892 0.00046 0.01103 0.02273 0.03366 -2.97526 Item Value Threshold Converged? Maximum Force 0.006753 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.271489 0.001800 NO RMS Displacement 0.047987 0.001200 NO Predicted change in Energy=-2.376581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.477213 -0.000029 -0.000081 2 15 0 -1.045202 1.427883 -0.395088 3 1 0 -0.954895 2.080316 -1.638521 4 1 0 -1.262964 2.526573 0.460063 5 15 0 -1.045043 -1.428071 0.395153 6 1 0 -1.262828 -2.527028 -0.459656 7 1 0 -0.954531 -2.080192 1.638739 8 17 0 1.879814 -1.644850 -0.266034 9 17 0 1.879278 1.645286 0.265931 10 6 0 -2.703160 -0.579960 0.504002 11 1 0 -3.537858 -1.270461 0.344563 12 1 0 -2.788684 -0.190293 1.525594 13 6 0 -2.703267 0.579678 -0.503809 14 1 0 -3.537982 1.270129 -0.344238 15 1 0 -2.788913 0.190011 -1.525391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.124314 0.000000 3 H 3.010524 1.407107 0.000000 4 H 3.102203 1.409192 2.167511 0.000000 5 P 2.124330 2.963268 4.056197 3.961176 0.000000 6 H 3.102366 3.961421 4.765728 5.136610 1.409196 7 H 3.010432 4.056016 5.296250 4.765154 1.407111 8 Cl 2.177948 4.244297 4.878130 5.273048 3.006484 9 Cl 2.177983 3.006126 3.442197 3.269256 4.244275 10 C 3.271879 2.754746 3.837174 3.424419 1.865608 11 H 4.225349 3.747196 4.672476 4.427861 2.498305 12 H 3.609705 3.057326 4.304657 3.293106 2.418734 13 C 3.271888 1.865597 2.568324 2.606515 2.754795 14 H 4.225344 2.498285 3.000652 2.720526 3.747229 15 H 3.609746 2.418769 2.636223 3.424919 3.057411 6 7 8 9 10 6 H 0.000000 7 H 2.167480 0.000000 8 Cl 3.269851 3.442556 0.000000 9 Cl 5.273282 4.877936 3.332863 0.000000 10 C 2.606582 2.568274 4.767662 5.099719 0.000000 11 H 2.720568 3.000689 5.464812 6.152489 1.094958 12 H 3.424877 2.636027 5.207738 5.171651 1.096725 13 C 3.424681 3.837121 5.099970 4.767361 1.536374 14 H 4.428098 4.672373 6.152701 5.464408 2.199833 15 H 3.293483 4.304707 5.172012 5.207558 2.172244 11 12 13 14 15 11 H 0.000000 12 H 1.767162 0.000000 13 C 2.199840 2.172241 0.000000 14 H 2.632308 2.488082 1.094958 0.000000 15 H 2.488097 3.074596 1.096725 1.767167 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.509484 -0.000053 -0.000057 2 15 0 -1.012863 1.452319 -0.292946 3 1 0 -0.922479 2.191221 -1.487017 4 1 0 -1.230622 2.487657 0.637902 5 15 0 -1.012839 -1.452454 0.292928 6 1 0 -1.230627 -2.488066 -0.637616 7 1 0 -0.922404 -2.191063 1.487180 8 17 0 1.912038 -1.621947 -0.381841 9 17 0 1.911596 1.622221 0.381934 10 6 0 -2.670931 -0.614125 0.461536 11 1 0 -3.505647 -1.291560 0.253533 12 1 0 -2.756485 -0.297827 1.508169 13 6 0 -2.670954 0.614015 -0.461566 14 1 0 -3.505651 1.291454 -0.253503 15 1 0 -2.756570 0.297722 -1.508197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297538 0.8726698 0.5627173 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.1940572620 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004368 0.000000 0.000019 Ang= -0.50 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.34768763 A.U. after 14 cycles NFock= 14 Conv=0.65D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001555623 0.000003531 -0.000001840 2 15 0.000219390 0.002354352 0.000465736 3 1 0.000589063 0.000845529 -0.000005662 4 1 -0.000215857 -0.000151894 0.001040286 5 15 0.000222900 -0.002353845 -0.000457366 6 1 -0.000214867 0.000153778 -0.001043482 7 1 0.000589069 -0.000847615 0.000004272 8 17 0.002198956 -0.002839086 0.002916249 9 17 0.002203483 0.002837073 -0.002916734 10 6 -0.002022462 0.000081290 0.001366592 11 1 0.000287767 0.000135044 -0.000340866 12 1 -0.000283217 -0.000208972 0.000097550 13 6 -0.002023486 -0.000083210 -0.001367271 14 1 0.000287034 -0.000135745 0.000340126 15 1 -0.000282151 0.000209770 -0.000097591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916734 RMS 0.001281605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003428510 RMS 0.001224988 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-03 DEPred=-2.38D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3552D-01 Trust test= 1.15D+00 RLast= 2.79D-01 DXMaxT set to 8.36D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.01445 0.02605 0.03183 0.03775 Eigenvalues --- 0.04424 0.04536 0.04914 0.05076 0.05723 Eigenvalues --- 0.05935 0.06272 0.06283 0.07362 0.07446 Eigenvalues --- 0.07825 0.08466 0.09068 0.09074 0.11160 Eigenvalues --- 0.11773 0.12462 0.12861 0.12965 0.13203 Eigenvalues --- 0.16725 0.19275 0.20610 0.20792 0.21077 Eigenvalues --- 0.21223 0.21292 0.22079 0.25213 0.28934 Eigenvalues --- 0.34277 0.34280 0.34529 0.34590 RFO step: Lambda=-1.22148522D-03 EMin= 4.91131951D-03 Quartic linear search produced a step of 0.34175. Iteration 1 RMS(Cart)= 0.04137503 RMS(Int)= 0.00187019 Iteration 2 RMS(Cart)= 0.00172036 RMS(Int)= 0.00030445 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00030436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01437 0.00183 -0.03418 0.00391 -0.03048 3.98389 R2 4.01440 0.00183 -0.03416 0.00389 -0.03048 3.98392 R3 4.11572 0.00320 -0.01066 0.01523 0.00457 4.12030 R4 4.11579 0.00321 -0.01067 0.01524 0.00457 4.12036 R5 2.65905 0.00043 0.00020 -0.00109 -0.00088 2.65816 R6 2.66299 0.00055 0.00027 -0.00122 -0.00095 2.66204 R7 3.52547 0.00262 -0.00770 0.00605 -0.00150 3.52396 R8 2.66300 0.00055 0.00027 -0.00122 -0.00095 2.66204 R9 2.65905 0.00043 0.00020 -0.00109 -0.00089 2.65817 R10 3.52549 0.00262 -0.00769 0.00604 -0.00150 3.52399 R11 2.06917 -0.00025 0.00054 -0.00030 0.00024 2.06941 R12 2.07251 0.00004 0.00099 -0.00002 0.00096 2.07347 R13 2.90333 0.00138 -0.00080 0.00453 0.00395 2.90728 R14 2.06917 -0.00025 0.00054 -0.00030 0.00024 2.06941 R15 2.07251 0.00004 0.00099 -0.00002 0.00097 2.07348 A1 1.54370 0.00106 0.00488 0.00586 0.01148 1.55518 A2 2.81289 0.00342 0.02346 0.03809 0.06172 2.87461 A3 1.54707 -0.00078 -0.00482 -0.00710 -0.01028 1.53679 A4 1.54731 -0.00079 -0.00484 -0.00714 -0.01033 1.53698 A5 2.81269 0.00343 0.02346 0.03811 0.06174 2.87443 A6 1.74249 -0.00145 -0.01024 -0.01426 -0.02395 1.71855 A7 2.01528 0.00055 0.00711 0.00646 0.01381 2.02909 A8 2.11996 -0.00064 -0.00378 -0.00673 -0.01042 2.10954 A9 1.92002 -0.00075 0.00356 -0.00096 0.00194 1.92195 A10 1.75653 -0.00001 -0.00588 -0.00067 -0.00660 1.74992 A11 1.78887 -0.00010 -0.00375 0.00139 -0.00224 1.78664 A12 1.82606 0.00112 0.00190 0.00144 0.00362 1.82969 A13 2.12014 -0.00064 -0.00386 -0.00680 -0.01057 2.10957 A14 2.01516 0.00055 0.00717 0.00651 0.01391 2.02907 A15 1.91999 -0.00075 0.00358 -0.00094 0.00197 1.92196 A16 1.75648 -0.00001 -0.00587 -0.00066 -0.00658 1.74990 A17 1.82612 0.00112 0.00188 0.00142 0.00358 1.82970 A18 1.78881 -0.00010 -0.00372 0.00142 -0.00217 1.78664 A19 1.96313 -0.00008 0.00444 -0.00180 0.00258 1.96571 A20 1.85999 -0.00018 -0.00036 -0.00250 -0.00270 1.85729 A21 1.88065 0.00045 -0.00083 0.00743 0.00636 1.88701 A22 1.87575 0.00008 -0.00454 -0.00084 -0.00540 1.87035 A23 1.96104 -0.00007 0.00303 -0.00316 -0.00001 1.96103 A24 1.92074 -0.00021 -0.00196 0.00083 -0.00117 1.91957 A25 1.88061 0.00045 -0.00080 0.00744 0.00640 1.88701 A26 1.96312 -0.00008 0.00444 -0.00178 0.00259 1.96571 A27 1.86004 -0.00018 -0.00037 -0.00252 -0.00274 1.85730 A28 1.96103 -0.00007 0.00303 -0.00316 -0.00001 1.96102 A29 1.92075 -0.00021 -0.00196 0.00083 -0.00118 1.91957 A30 1.87576 0.00008 -0.00455 -0.00084 -0.00541 1.87035 D1 -2.20359 0.00057 0.00031 0.00125 0.00160 -2.20199 D2 1.94872 0.00062 0.00542 0.00203 0.00740 1.95612 D3 -0.19001 0.00026 0.00236 0.00642 0.00891 -0.18110 D4 -0.78562 -0.00040 -0.00986 -0.02195 -0.03191 -0.81753 D5 -2.91650 -0.00034 -0.00474 -0.02117 -0.02611 -2.94261 D6 1.22796 -0.00071 -0.00780 -0.01678 -0.02459 1.20337 D7 1.26299 -0.00286 -0.02340 -0.03752 -0.06084 1.20215 D8 -0.86788 -0.00281 -0.01829 -0.03675 -0.05504 -0.92293 D9 -3.00661 -0.00317 -0.02135 -0.03235 -0.05353 -3.06014 D10 1.94898 0.00062 0.00540 0.00199 0.00734 1.95631 D11 -2.20336 0.00056 0.00028 0.00121 0.00153 -2.20183 D12 -0.18995 0.00026 0.00242 0.00646 0.00901 -0.18094 D13 -0.86779 -0.00280 -0.01832 -0.03676 -0.05508 -0.92288 D14 1.26306 -0.00286 -0.02343 -0.03754 -0.06089 1.20217 D15 -3.00672 -0.00317 -0.02129 -0.03229 -0.05341 -3.06013 D16 -2.91690 -0.00034 -0.00475 -0.02117 -0.02612 -2.94302 D17 -0.78605 -0.00040 -0.00987 -0.02195 -0.03193 -0.81797 D18 1.22736 -0.00070 -0.00773 -0.01671 -0.02445 1.20292 D19 0.60963 -0.00057 -0.01026 -0.02004 -0.03048 0.57916 D20 2.78053 -0.00040 -0.00407 -0.01989 -0.02407 2.75645 D21 -1.45143 -0.00046 -0.00736 -0.02347 -0.03092 -1.48235 D22 2.76208 -0.00036 -0.00228 -0.01210 -0.01450 2.74758 D23 -1.35021 -0.00019 0.00392 -0.01195 -0.00810 -1.35831 D24 0.70102 -0.00025 0.00063 -0.01553 -0.01494 0.68608 D25 -1.69421 -0.00007 -0.00927 -0.01193 -0.02127 -1.71548 D26 0.47668 0.00010 -0.00307 -0.01179 -0.01486 0.46182 D27 2.52792 0.00004 -0.00637 -0.01536 -0.02171 2.50621 D28 2.78054 -0.00040 -0.00414 -0.01994 -0.02420 2.75634 D29 -1.45145 -0.00047 -0.00742 -0.02350 -0.03101 -1.48247 D30 0.60959 -0.00058 -0.01032 -0.02007 -0.03056 0.57903 D31 0.47645 0.00010 -0.00304 -0.01175 -0.01478 0.46167 D32 2.52765 0.00004 -0.00632 -0.01531 -0.02160 2.50605 D33 -1.69449 -0.00007 -0.00922 -0.01187 -0.02115 -1.71564 D34 -1.35039 -0.00019 0.00394 -0.01193 -0.00805 -1.35844 D35 0.70080 -0.00025 0.00066 -0.01548 -0.01487 0.68594 D36 2.76185 -0.00036 -0.00224 -0.01205 -0.01441 2.74744 D37 -0.73513 0.00032 0.01541 0.02182 0.03708 -0.69805 D38 -2.90728 0.00015 0.00836 0.02086 0.02914 -2.87814 D39 1.28642 0.00024 0.01345 0.02343 0.03678 1.32320 D40 -2.90734 0.00015 0.00838 0.02089 0.02919 -2.87815 D41 1.20370 -0.00002 0.00133 0.01993 0.02125 1.22495 D42 -0.88578 0.00007 0.00642 0.02250 0.02888 -0.85690 D43 1.28638 0.00024 0.01346 0.02345 0.03681 1.32318 D44 -0.88578 0.00007 0.00641 0.02249 0.02887 -0.85691 D45 -2.97526 0.00016 0.01150 0.02506 0.03650 -2.93875 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.245068 0.001800 NO RMS Displacement 0.042309 0.001200 NO Predicted change in Energy=-9.222490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.461668 -0.000013 -0.000073 2 15 0 -1.040726 1.426627 -0.389879 3 1 0 -0.962086 2.090969 -1.627255 4 1 0 -1.236872 2.523554 0.471911 5 15 0 -1.040560 -1.426769 0.390041 6 1 0 -1.236677 -2.523852 -0.471563 7 1 0 -0.961717 -2.090942 1.627496 8 17 0 1.885646 -1.645518 -0.136438 9 17 0 1.885216 1.645912 0.136247 10 6 0 -2.706090 -0.593879 0.489197 11 1 0 -3.534725 -1.285634 0.304688 12 1 0 -2.810479 -0.231052 1.519433 13 6 0 -2.706170 0.593584 -0.488968 14 1 0 -3.534867 1.285257 -0.304411 15 1 0 -2.810584 0.230746 -1.519198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.108184 0.000000 3 H 3.007824 1.406639 0.000000 4 H 3.078344 1.408689 2.160818 0.000000 5 P 2.108200 2.958065 4.055875 3.956046 0.000000 6 H 3.078383 3.956179 4.765249 5.134827 1.408692 7 H 3.007821 4.055779 5.299226 4.764942 1.406641 8 Cl 2.180366 4.250408 4.928839 5.244176 2.981227 9 Cl 2.180400 2.980945 3.378631 3.260424 4.250406 10 C 3.259870 2.762002 3.837881 3.446344 1.864813 11 H 4.209140 3.749509 4.663939 4.451743 2.499613 12 H 3.615138 3.086324 4.325504 3.340867 2.416171 13 C 3.259843 1.864801 2.565091 2.609006 2.762018 14 H 4.209137 2.499606 3.003046 2.723387 3.749522 15 H 3.615055 2.416173 2.624700 3.420242 3.086346 6 7 8 9 10 6 H 0.000000 7 H 2.160801 0.000000 8 Cl 3.260780 3.378956 0.000000 9 Cl 5.244291 4.928786 3.302707 0.000000 10 C 2.609028 2.565105 4.751990 5.120677 0.000000 11 H 2.723375 3.003118 5.450187 6.164260 1.095083 12 H 3.420212 2.624651 5.176506 5.242685 1.097235 13 C 3.446465 3.837867 5.120805 4.751749 1.538465 14 H 4.451845 4.663914 6.164383 5.449913 2.201780 15 H 3.341037 4.325532 5.242802 5.176266 2.173609 11 12 13 14 15 11 H 0.000000 12 H 1.764166 0.000000 13 C 2.201784 2.173609 0.000000 14 H 2.642061 2.479987 1.095085 0.000000 15 H 2.479990 3.073521 1.097236 1.764167 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.495145 -0.000047 -0.000047 2 15 0 -1.007152 1.461059 -0.229633 3 1 0 -0.928407 2.258269 -1.385873 4 1 0 -1.203291 2.455874 0.748261 5 15 0 -1.007178 -1.461128 0.229679 6 1 0 -1.203304 -2.456096 -0.748067 7 1 0 -0.928440 -2.258188 1.386024 8 17 0 1.919047 -1.620432 -0.317627 9 17 0 1.918771 1.620595 0.317681 10 6 0 -2.672671 -0.644233 0.420326 11 1 0 -3.501332 -1.311269 0.160344 12 1 0 -2.777100 -0.397657 1.484384 13 6 0 -2.672634 0.644197 -0.420400 14 1 0 -3.501305 1.311242 -0.160465 15 1 0 -2.777008 0.397621 -1.484465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3435694 0.8816606 0.5606816 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1027.9126834500 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003920 -0.000001 0.000013 Ang= -0.45 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.34902173 A.U. after 14 cycles NFock= 14 Conv=0.26D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004665112 0.000004401 0.000004404 2 15 -0.001631917 0.004572454 -0.000307377 3 1 0.000689851 0.000441502 -0.000354920 4 1 -0.000400198 -0.000280433 0.001506806 5 15 -0.001628118 -0.004573252 0.000303622 6 1 -0.000400829 0.000279885 -0.001506913 7 1 0.000689711 -0.000441378 0.000354964 8 17 0.001324364 -0.003093703 0.002492846 9 17 0.001327685 0.003091606 -0.002494382 10 6 -0.002775836 0.001314872 0.001865210 11 1 0.000471992 0.000132051 -0.000651423 12 1 -0.000012069 -0.000101718 -0.000185117 13 6 -0.002780504 -0.001315791 -0.001864401 14 1 0.000472010 -0.000132704 0.000651253 15 1 -0.000011255 0.000102207 0.000185428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665112 RMS 0.001751511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004262756 RMS 0.001190169 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.33D-03 DEPred=-9.22D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.4052D+00 6.8992D-01 Trust test= 1.45D+00 RLast= 2.30D-01 DXMaxT set to 8.36D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.01433 0.01445 0.03056 0.03750 Eigenvalues --- 0.04276 0.04335 0.04899 0.05050 0.05555 Eigenvalues --- 0.05696 0.06255 0.06566 0.07449 0.07511 Eigenvalues --- 0.08027 0.08532 0.09092 0.09099 0.11178 Eigenvalues --- 0.11824 0.12462 0.12889 0.13198 0.13338 Eigenvalues --- 0.17406 0.19316 0.20678 0.20922 0.21077 Eigenvalues --- 0.21245 0.21292 0.22221 0.25877 0.28437 Eigenvalues --- 0.34277 0.34313 0.34529 0.34597 RFO step: Lambda=-1.01025764D-03 EMin= 4.59191931D-03 Quartic linear search produced a step of 1.42717. Iteration 1 RMS(Cart)= 0.06565076 RMS(Int)= 0.00852069 Iteration 2 RMS(Cart)= 0.01071989 RMS(Int)= 0.00136600 Iteration 3 RMS(Cart)= 0.00055793 RMS(Int)= 0.00129657 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00129656 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98389 0.00426 -0.04350 0.02852 -0.01622 3.96767 R2 3.98392 0.00426 -0.04350 0.02850 -0.01624 3.96769 R3 4.12030 0.00304 0.00652 0.00707 0.01360 4.13389 R4 4.12036 0.00304 0.00652 0.00707 0.01359 4.13394 R5 2.65816 0.00056 -0.00126 0.00121 -0.00005 2.65811 R6 2.66204 0.00076 -0.00136 0.00220 0.00084 2.66288 R7 3.52396 0.00312 -0.00214 0.00909 0.00766 3.53162 R8 2.66204 0.00076 -0.00136 0.00220 0.00084 2.66288 R9 2.65817 0.00056 -0.00127 0.00121 -0.00006 2.65811 R10 3.52399 0.00312 -0.00214 0.00908 0.00765 3.53163 R11 2.06941 -0.00033 0.00034 -0.00061 -0.00027 2.06914 R12 2.07347 -0.00021 0.00138 -0.00101 0.00036 2.07384 R13 2.90728 0.00088 0.00564 -0.00044 0.00685 2.91413 R14 2.06941 -0.00033 0.00034 -0.00061 -0.00027 2.06914 R15 2.07348 -0.00021 0.00138 -0.00101 0.00036 2.07384 A1 1.55518 0.00067 0.01639 0.00132 0.02149 1.57667 A2 2.87461 0.00238 0.08809 0.02394 0.11249 2.98711 A3 1.53679 -0.00045 -0.01467 -0.00342 -0.01144 1.52535 A4 1.53698 -0.00046 -0.01474 -0.00345 -0.01153 1.52545 A5 2.87443 0.00238 0.08812 0.02397 0.11256 2.98699 A6 1.71855 -0.00089 -0.03418 -0.00647 -0.04148 1.67706 A7 2.02909 0.00028 0.01971 0.00346 0.02410 2.05319 A8 2.10954 -0.00046 -0.01487 -0.00589 -0.02003 2.08951 A9 1.92195 -0.00096 0.00276 -0.00545 -0.00608 1.91587 A10 1.74992 0.00030 -0.00942 0.00740 -0.00239 1.74754 A11 1.78664 0.00024 -0.00319 0.00190 0.00001 1.78664 A12 1.82969 0.00084 0.00517 0.00013 0.00636 1.83605 A13 2.10957 -0.00046 -0.01508 -0.00586 -0.02022 2.08935 A14 2.02907 0.00028 0.01985 0.00344 0.02423 2.05330 A15 1.92196 -0.00096 0.00281 -0.00545 -0.00604 1.91591 A16 1.74990 0.00030 -0.00940 0.00740 -0.00236 1.74754 A17 1.82970 0.00083 0.00511 0.00013 0.00629 1.83599 A18 1.78664 0.00024 -0.00310 0.00188 0.00008 1.78672 A19 1.96571 -0.00039 0.00368 -0.00537 -0.00192 1.96379 A20 1.85729 -0.00012 -0.00385 0.00109 -0.00259 1.85470 A21 1.88701 0.00073 0.00908 0.00639 0.01546 1.90247 A22 1.87035 0.00030 -0.00771 0.00356 -0.00417 1.86618 A23 1.96103 -0.00029 -0.00001 -0.00658 -0.00645 1.95458 A24 1.91957 -0.00025 -0.00167 0.00133 -0.00055 1.91902 A25 1.88701 0.00073 0.00913 0.00638 0.01550 1.90251 A26 1.96571 -0.00039 0.00370 -0.00537 -0.00189 1.96383 A27 1.85730 -0.00012 -0.00391 0.00108 -0.00265 1.85465 A28 1.96102 -0.00029 -0.00001 -0.00657 -0.00645 1.95457 A29 1.91957 -0.00025 -0.00168 0.00133 -0.00056 1.91901 A30 1.87035 0.00030 -0.00772 0.00356 -0.00419 1.86616 D1 -2.20199 0.00047 0.00228 0.00161 0.00406 -2.19793 D2 1.95612 0.00018 0.01056 -0.00741 0.00273 1.95884 D3 -0.18110 0.00027 0.01272 0.00233 0.01529 -0.16581 D4 -0.81753 -0.00046 -0.04554 -0.02366 -0.06942 -0.88695 D5 -2.94261 -0.00076 -0.03726 -0.03268 -0.07076 -3.01336 D6 1.20337 -0.00067 -0.03510 -0.02294 -0.05819 1.14517 D7 1.20215 -0.00191 -0.08683 -0.02318 -0.10898 1.09317 D8 -0.92293 -0.00220 -0.07855 -0.03220 -0.11032 -1.03324 D9 -3.06014 -0.00211 -0.07639 -0.02246 -0.09776 3.12529 D10 1.95631 0.00017 0.01047 -0.00744 0.00261 1.95893 D11 -2.20183 0.00047 0.00218 0.00159 0.00394 -2.19789 D12 -0.18094 0.00027 0.01286 0.00228 0.01538 -0.16556 D13 -0.92288 -0.00220 -0.07861 -0.03220 -0.11037 -1.03325 D14 1.20217 -0.00190 -0.08690 -0.02317 -0.10905 1.09312 D15 -3.06013 -0.00211 -0.07623 -0.02248 -0.09760 3.12545 D16 -2.94302 -0.00076 -0.03728 -0.03267 -0.07076 -3.01378 D17 -0.81797 -0.00046 -0.04556 -0.02364 -0.06944 -0.88741 D18 1.20292 -0.00067 -0.03489 -0.02295 -0.05800 1.14492 D19 0.57916 -0.00033 -0.04349 -0.00414 -0.04810 0.53106 D20 2.75645 -0.00043 -0.03435 -0.01158 -0.04626 2.71019 D21 -1.48235 -0.00035 -0.04412 -0.00951 -0.05397 -1.53632 D22 2.74758 -0.00036 -0.02070 -0.00173 -0.02271 2.72487 D23 -1.35831 -0.00046 -0.01156 -0.00917 -0.02088 -1.37918 D24 0.68608 -0.00038 -0.02133 -0.00711 -0.02859 0.65749 D25 -1.71548 0.00030 -0.03035 0.00689 -0.02341 -1.73888 D26 0.46182 0.00019 -0.02121 -0.00055 -0.02157 0.44025 D27 2.50621 0.00027 -0.03098 0.00151 -0.02928 2.47693 D28 2.75634 -0.00043 -0.03453 -0.01154 -0.04640 2.70994 D29 -1.48247 -0.00035 -0.04426 -0.00948 -0.05407 -1.53654 D30 0.57903 -0.00033 -0.04362 -0.00410 -0.04818 0.53086 D31 0.46167 0.00019 -0.02110 -0.00054 -0.02145 0.44022 D32 2.50605 0.00027 -0.03083 0.00152 -0.02913 2.47692 D33 -1.71564 0.00030 -0.03018 0.00690 -0.02323 -1.73887 D34 -1.35844 -0.00046 -0.01149 -0.00916 -0.02079 -1.37923 D35 0.68594 -0.00038 -0.02122 -0.00710 -0.02847 0.65747 D36 2.74744 -0.00036 -0.02057 -0.00172 -0.02257 2.72486 D37 -0.69805 -0.00017 0.05292 0.00038 0.05294 -0.64511 D38 -2.87814 -0.00001 0.04159 0.00711 0.04849 -2.82965 D39 1.32320 -0.00004 0.05248 0.00598 0.05826 1.38145 D40 -2.87815 -0.00001 0.04166 0.00711 0.04856 -2.82959 D41 1.22495 0.00015 0.03033 0.01384 0.04411 1.26906 D42 -0.85690 0.00013 0.04122 0.01271 0.05388 -0.80302 D43 1.32318 -0.00003 0.05253 0.00599 0.05831 1.38149 D44 -0.85691 0.00013 0.04120 0.01271 0.05386 -0.80305 D45 -2.93875 0.00010 0.05210 0.01158 0.06363 -2.87513 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.442384 0.001800 NO RMS Displacement 0.075772 0.001200 NO Predicted change in Energy=-1.206506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.444336 0.000013 -0.000043 2 15 0 -1.036037 1.438348 -0.384774 3 1 0 -0.977678 2.122574 -1.612366 4 1 0 -1.200109 2.525136 0.497059 5 15 0 -1.035854 -1.438421 0.385058 6 1 0 -1.199839 -2.525196 -0.496810 7 1 0 -0.977299 -2.122685 1.612618 8 17 0 1.906998 -1.623722 0.097550 9 17 0 1.906702 1.624039 -0.097853 10 6 0 -2.711779 -0.615305 0.465012 11 1 0 -3.529381 -1.305320 0.231985 12 1 0 -2.848864 -0.297651 1.506477 13 6 0 -2.711837 0.614993 -0.464726 14 1 0 -3.529567 1.304879 -0.231760 15 1 0 -2.848816 0.297309 -1.506199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.099602 0.000000 3 H 3.021088 1.406611 0.000000 4 H 3.054104 1.409133 2.158982 0.000000 5 P 2.099609 2.977993 4.083353 3.968540 0.000000 6 H 3.053975 3.968509 4.784933 5.147196 1.409134 7 H 3.021187 4.083379 5.331299 4.785014 1.406610 8 Cl 2.187561 4.274385 5.027913 5.198725 2.962664 9 Cl 2.187589 2.962519 3.295746 3.289098 4.274401 10 C 3.248992 2.783476 3.849492 3.485476 1.868859 11 H 4.189052 3.758306 4.654382 4.490898 2.501764 12 H 3.633645 3.142748 4.368754 3.421322 2.417839 13 C 3.248931 1.868853 2.568499 2.618969 2.783444 14 H 4.189066 2.501784 3.014438 2.728842 3.758293 15 H 3.633419 2.417795 2.616108 3.419720 3.142681 6 7 8 9 10 6 H 0.000000 7 H 2.158987 0.000000 8 Cl 3.289127 3.295992 0.000000 9 Cl 5.198646 5.028033 3.253635 0.000000 10 C 2.618920 2.568583 4.741839 5.163511 0.000000 11 H 2.728737 3.014525 5.447355 6.183926 1.094941 12 H 3.419708 2.616252 5.134371 5.374215 1.097428 13 C 3.485391 3.849528 5.163491 4.741696 1.542091 14 H 4.490808 4.654461 6.183963 5.447277 2.200313 15 H 3.421188 4.368749 5.374025 5.134063 2.176537 11 12 13 14 15 11 H 0.000000 12 H 1.761486 0.000000 13 C 2.200314 2.176542 0.000000 14 H 2.651075 2.460270 1.094943 0.000000 15 H 2.460258 3.070862 1.097429 1.761481 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.475204 -0.000033 -0.000018 2 15 0 -1.005039 1.484333 -0.117764 3 1 0 -0.946539 2.379729 -1.200999 4 1 0 -1.169105 2.393295 0.946438 5 15 0 -1.005114 -1.484322 0.117885 6 1 0 -1.169105 -2.393238 -0.946370 7 1 0 -0.946701 -2.379759 1.201089 8 17 0 1.937748 -1.614682 -0.198259 9 17 0 1.937690 1.614702 0.198250 10 6 0 -2.680988 -0.689196 0.345603 11 1 0 -3.498620 -1.325476 -0.008686 12 1 0 -2.818133 -0.565563 1.427385 13 6 0 -2.680890 0.689244 -0.345737 14 1 0 -3.498591 1.325544 0.008365 15 1 0 -2.817810 0.565607 -1.427549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3560960 0.8873102 0.5543290 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1028.1065339944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006471 -0.000001 0.000016 Ang= -0.74 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35045775 A.U. after 14 cycles NFock= 14 Conv=0.38D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.012604277 0.000007363 0.000010455 2 15 -0.003607785 0.003535333 -0.000917242 3 1 0.000538995 -0.000103909 -0.000331607 4 1 -0.000640062 -0.000691704 0.001483799 5 15 -0.003604611 -0.003539947 0.000899281 6 1 -0.000642539 0.000688151 -0.001479815 7 1 0.000538922 0.000106427 0.000333546 8 17 -0.000920624 -0.003144212 0.001676813 9 17 -0.000919820 0.003141432 -0.001678598 10 6 -0.002489907 0.001800829 0.001580074 11 1 0.000379628 0.000087271 -0.000645188 12 1 0.000439970 -0.000020176 -0.000365587 13 6 -0.002496866 -0.001799545 -0.001577942 14 1 0.000380661 -0.000087348 0.000645683 15 1 0.000439759 0.000020034 0.000366328 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604277 RMS 0.002455470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004590566 RMS 0.000884784 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.44D-03 DEPred=-1.21D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 1.4052D+00 1.2508D+00 Trust test= 1.19D+00 RLast= 4.17D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.01238 0.01407 0.03016 0.03715 Eigenvalues --- 0.03922 0.04240 0.04914 0.05011 0.05388 Eigenvalues --- 0.05587 0.06253 0.06638 0.07648 0.07656 Eigenvalues --- 0.08365 0.08622 0.09047 0.09071 0.11151 Eigenvalues --- 0.11904 0.12462 0.12966 0.13200 0.13421 Eigenvalues --- 0.16810 0.19369 0.20678 0.20769 0.21077 Eigenvalues --- 0.21221 0.21292 0.22441 0.23812 0.27906 Eigenvalues --- 0.34277 0.34309 0.34529 0.34562 RFO step: Lambda=-4.44680068D-04 EMin= 4.44687377D-03 Quartic linear search produced a step of 0.19057. Iteration 1 RMS(Cart)= 0.01536837 RMS(Int)= 0.00083284 Iteration 2 RMS(Cart)= 0.00091117 RMS(Int)= 0.00026769 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00026765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96767 0.00459 -0.00309 0.02324 0.01986 3.98753 R2 3.96769 0.00459 -0.00309 0.02323 0.01985 3.98754 R3 4.13389 0.00179 0.00259 0.00589 0.00848 4.14237 R4 4.13394 0.00179 0.00259 0.00588 0.00846 4.14241 R5 2.65811 0.00026 -0.00001 0.00001 0.00000 2.65811 R6 2.66288 0.00047 0.00016 0.00072 0.00088 2.66376 R7 3.53162 0.00218 0.00146 0.00597 0.00759 3.53921 R8 2.66288 0.00047 0.00016 0.00073 0.00088 2.66376 R9 2.65811 0.00026 -0.00001 0.00001 0.00000 2.65811 R10 3.53163 0.00217 0.00146 0.00597 0.00758 3.53922 R11 2.06914 -0.00020 -0.00005 -0.00024 -0.00029 2.06884 R12 2.07384 -0.00041 0.00007 -0.00104 -0.00098 2.07286 R13 2.91413 0.00005 0.00131 -0.00097 0.00073 2.91486 R14 2.06914 -0.00020 -0.00005 -0.00024 -0.00030 2.06885 R15 2.07384 -0.00041 0.00007 -0.00105 -0.00098 2.07286 A1 1.57667 -0.00030 0.00409 -0.00281 0.00214 1.57881 A2 2.98711 0.00010 0.02144 0.00118 0.02273 3.00984 A3 1.52535 0.00024 -0.00218 0.00139 0.00044 1.52579 A4 1.52545 0.00024 -0.00220 0.00138 0.00041 1.52586 A5 2.98699 0.00011 0.02145 0.00121 0.02277 3.00976 A6 1.67706 -0.00022 -0.00791 -0.00045 -0.00897 1.66810 A7 2.05319 -0.00015 0.00459 0.00116 0.00595 2.05914 A8 2.08951 -0.00016 -0.00382 -0.00367 -0.00738 2.08214 A9 1.91587 -0.00044 -0.00116 -0.00287 -0.00475 1.91112 A10 1.74754 0.00059 -0.00045 0.00761 0.00709 1.75463 A11 1.78664 0.00044 0.00000 0.00269 0.00301 1.78966 A12 1.83605 -0.00016 0.00121 -0.00414 -0.00280 1.83324 A13 2.08935 -0.00015 -0.00385 -0.00359 -0.00734 2.08201 A14 2.05330 -0.00015 0.00462 0.00112 0.00593 2.05922 A15 1.91591 -0.00044 -0.00115 -0.00289 -0.00476 1.91116 A16 1.74754 0.00059 -0.00045 0.00760 0.00708 1.75463 A17 1.83599 -0.00016 0.00120 -0.00412 -0.00280 1.83319 A18 1.78672 0.00044 0.00002 0.00266 0.00300 1.78972 A19 1.96379 -0.00036 -0.00037 -0.00289 -0.00333 1.96046 A20 1.85470 -0.00016 -0.00049 -0.00068 -0.00117 1.85353 A21 1.90247 0.00057 0.00295 0.00156 0.00461 1.90708 A22 1.86618 0.00038 -0.00080 0.00398 0.00320 1.86937 A23 1.95458 -0.00041 -0.00123 -0.00373 -0.00496 1.94961 A24 1.91902 -0.00002 -0.00011 0.00207 0.00190 1.92092 A25 1.90251 0.00057 0.00295 0.00155 0.00460 1.90711 A26 1.96383 -0.00036 -0.00036 -0.00290 -0.00333 1.96049 A27 1.85465 -0.00016 -0.00050 -0.00067 -0.00117 1.85348 A28 1.95457 -0.00040 -0.00123 -0.00373 -0.00496 1.94961 A29 1.91901 -0.00002 -0.00011 0.00207 0.00190 1.92091 A30 1.86616 0.00038 -0.00080 0.00398 0.00320 1.86936 D1 -2.19793 -0.00001 0.00077 -0.00348 -0.00268 -2.20061 D2 1.95884 -0.00060 0.00052 -0.01254 -0.01211 1.94674 D3 -0.16581 0.00013 0.00291 -0.00138 0.00156 -0.16424 D4 -0.88695 -0.00054 -0.01323 -0.01490 -0.02818 -0.91514 D5 -3.01336 -0.00113 -0.01348 -0.02396 -0.03761 -3.05097 D6 1.14517 -0.00040 -0.01109 -0.01281 -0.02394 1.12123 D7 1.09317 -0.00014 -0.02077 -0.00511 -0.02560 1.06756 D8 -1.03324 -0.00073 -0.02102 -0.01417 -0.03503 -1.06827 D9 3.12529 0.00000 -0.01863 -0.00301 -0.02136 3.10393 D10 1.95893 -0.00060 0.00050 -0.01255 -0.01214 1.94679 D11 -2.19789 -0.00001 0.00075 -0.00348 -0.00271 -2.20059 D12 -0.16556 0.00013 0.00293 -0.00146 0.00150 -0.16406 D13 -1.03325 -0.00073 -0.02103 -0.01416 -0.03503 -1.06828 D14 1.09312 -0.00013 -0.02078 -0.00509 -0.02559 1.06752 D15 3.12545 0.00000 -0.01860 -0.00307 -0.02139 3.10406 D16 -3.01378 -0.00113 -0.01349 -0.02394 -0.03759 -3.05137 D17 -0.88741 -0.00054 -0.01323 -0.01487 -0.02816 -0.91557 D18 1.14492 -0.00040 -0.01105 -0.01286 -0.02395 1.12097 D19 0.53106 0.00004 -0.00917 0.00649 -0.00274 0.52831 D20 2.71019 -0.00032 -0.00882 0.00077 -0.00810 2.70209 D21 -1.53632 -0.00015 -0.01029 0.00362 -0.00673 -1.54305 D22 2.72487 -0.00011 -0.00433 0.00797 0.00360 2.72847 D23 -1.37918 -0.00046 -0.00398 0.00224 -0.00175 -1.38093 D24 0.65749 -0.00030 -0.00545 0.00510 -0.00039 0.65711 D25 -1.73888 0.00063 -0.00446 0.01585 0.01142 -1.72746 D26 0.44025 0.00028 -0.00411 0.01013 0.00606 0.44632 D27 2.47693 0.00045 -0.00558 0.01298 0.00743 2.48436 D28 2.70994 -0.00031 -0.00884 0.00085 -0.00805 2.70190 D29 -1.53654 -0.00015 -0.01031 0.00369 -0.00668 -1.54322 D30 0.53086 0.00004 -0.00918 0.00656 -0.00269 0.52816 D31 0.44022 0.00028 -0.00409 0.01011 0.00607 0.44629 D32 2.47692 0.00044 -0.00555 0.01295 0.00743 2.48435 D33 -1.73887 0.00063 -0.00443 0.01582 0.01143 -1.72745 D34 -1.37923 -0.00046 -0.00396 0.00225 -0.00174 -1.38097 D35 0.65747 -0.00030 -0.00543 0.00508 -0.00037 0.65709 D36 2.72486 -0.00011 -0.00430 0.00796 0.00362 2.72848 D37 -0.64511 -0.00039 0.01009 -0.00994 0.00006 -0.64505 D38 -2.82965 -0.00006 0.00924 -0.00471 0.00447 -2.82518 D39 1.38145 -0.00026 0.01110 -0.00869 0.00237 1.38383 D40 -2.82959 -0.00006 0.00925 -0.00473 0.00447 -2.82512 D41 1.26906 0.00027 0.00841 0.00050 0.00888 1.27794 D42 -0.80302 0.00007 0.01027 -0.00348 0.00678 -0.79624 D43 1.38149 -0.00026 0.01111 -0.00870 0.00238 1.38387 D44 -0.80305 0.00007 0.01026 -0.00347 0.00679 -0.79625 D45 -2.87513 -0.00014 0.01213 -0.00745 0.00469 -2.87043 Item Value Threshold Converged? Maximum Force 0.004591 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.092500 0.001800 NO RMS Displacement 0.016233 0.001200 NO Predicted change in Energy=-2.687166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.448807 0.000023 -0.000026 2 15 0 -1.037377 1.447070 -0.387176 3 1 0 -0.982876 2.137867 -1.611261 4 1 0 -1.202704 2.522794 0.508625 5 15 0 -1.037185 -1.447144 0.387429 6 1 0 -1.202439 -2.522855 -0.508403 7 1 0 -0.982489 -2.137984 1.611482 8 17 0 1.921753 -1.616773 0.146499 9 17 0 1.921474 1.617083 -0.146764 10 6 0 -2.714041 -0.616495 0.463756 11 1 0 -3.530472 -1.304764 0.222341 12 1 0 -2.853353 -0.303499 1.505793 13 6 0 -2.714114 0.616183 -0.463467 14 1 0 -3.530667 1.304324 -0.222092 15 1 0 -2.853341 0.303159 -1.505508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.110112 0.000000 3 H 3.035815 1.406612 0.000000 4 H 3.057873 1.409601 2.165736 0.000000 5 P 2.110115 2.996078 4.104877 3.975234 0.000000 6 H 3.057773 3.975203 4.794458 5.147127 1.409602 7 H 3.035891 4.104906 5.354341 4.794543 1.406612 8 Cl 2.192047 4.292830 5.062007 5.198979 2.973573 9 Cl 2.192068 2.973466 3.294118 3.318182 4.292844 10 C 3.255579 2.791700 3.858645 3.484435 1.872872 11 H 4.193635 3.762927 4.658760 4.488948 2.502800 12 H 3.641961 3.153663 4.378924 3.421537 2.420150 13 C 3.255534 1.872870 2.574906 2.620017 2.791673 14 H 4.193653 2.502824 3.019243 2.727275 3.762917 15 H 3.641778 2.420109 2.622208 3.421712 3.153600 6 7 8 9 10 6 H 0.000000 7 H 2.165736 0.000000 8 Cl 3.318201 3.294307 0.000000 9 Cl 5.198914 5.062110 3.247126 0.000000 10 C 2.619970 2.574971 4.753083 5.181661 0.000000 11 H 2.727172 3.019303 5.461672 6.196543 1.094785 12 H 3.421701 2.622335 5.135563 5.405419 1.096911 13 C 3.484356 3.858676 5.181643 4.752976 1.542478 14 H 4.488865 4.658829 6.196576 5.461624 2.197000 15 H 3.421410 4.378914 5.405256 5.135313 2.177882 11 12 13 14 15 11 H 0.000000 12 H 1.763028 0.000000 13 C 2.197000 2.177886 0.000000 14 H 2.646669 2.455490 1.094787 0.000000 15 H 2.455480 3.071801 1.096913 1.763025 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.474916 -0.000026 -0.000009 2 15 0 -1.011141 1.494988 -0.095602 3 1 0 -0.956507 2.412665 -1.160234 4 1 0 -1.176458 2.373913 0.993955 5 15 0 -1.011202 -1.494977 0.095695 6 1 0 -1.176467 -2.373856 -0.993909 7 1 0 -0.956639 -2.412699 1.160292 8 17 0 1.947742 -1.614241 -0.173686 9 17 0 1.947704 1.614252 0.173673 10 6 0 -2.688007 -0.695345 0.333528 11 1 0 -3.504468 -1.322754 -0.038364 12 1 0 -2.827370 -0.593016 1.416728 13 6 0 -2.687930 0.695387 -0.333632 14 1 0 -3.504453 1.322810 0.038105 15 1 0 -2.827105 0.593054 -1.416857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3522662 0.8820023 0.5501868 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.1159717413 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001281 -0.000001 0.000000 Ang= -0.15 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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. EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -3192.35084216 A.U. after 12 cycles NFock= 12 Conv=0.66D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.011872541 0.000006188 0.000007361 2 15 -0.003007924 0.000375628 0.000043015 3 1 0.000366899 -0.000019473 -0.000086597 4 1 -0.000523483 -0.000619955 0.000940166 5 15 -0.003005719 -0.000380259 -0.000056412 6 1 -0.000525018 0.000617621 -0.000937118 7 1 0.000366817 0.000021635 0.000088147 8 17 -0.002084811 -0.002567751 0.001460006 9 17 -0.002084369 0.002565315 -0.001460938 10 6 -0.001162845 0.000965539 0.000815999 11 1 0.000214893 0.000000563 -0.000258977 12 1 0.000262343 0.000098044 -0.000206558 13 6 -0.001166872 -0.000964375 -0.000814621 14 1 0.000215915 -0.000000355 0.000259468 15 1 0.000261635 -0.000098366 0.000207057 ------------------------------------------------------------------- Cartesian Forces: Max 0.011872541 RMS 0.002082727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944113 RMS 0.000428854 Search for a local minimum. Step number 6 out of a maximum of 100 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 4 5 6 DE= -3.84D-04 DEPred=-2.69D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.1036D+00 3.5730D-01 Trust test= 1.43D+00 RLast= 1.19D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00465 0.01021 0.01400 0.03021 0.03714 Eigenvalues --- 0.03873 0.04188 0.04932 0.05018 0.05556 Eigenvalues --- 0.05685 0.06086 0.06266 0.07570 0.07691 Eigenvalues --- 0.08042 0.08631 0.08986 0.09008 0.11075 Eigenvalues --- 0.11909 0.12462 0.13005 0.13212 0.13222 Eigenvalues --- 0.15409 0.19371 0.20040 0.20764 0.21077 Eigenvalues --- 0.21190 0.21292 0.22224 0.22957 0.27919 Eigenvalues --- 0.34277 0.34278 0.34529 0.34546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.75950771D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86084 -0.86084 Iteration 1 RMS(Cart)= 0.01298718 RMS(Int)= 0.00048400 Iteration 2 RMS(Cart)= 0.00032794 RMS(Int)= 0.00012628 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00012628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98753 0.00194 0.01710 0.00410 0.02106 4.00859 R2 3.98754 0.00194 0.01709 0.00410 0.02105 4.00859 R3 4.14237 0.00059 0.00730 -0.00077 0.00653 4.14889 R4 4.14241 0.00059 0.00729 -0.00078 0.00651 4.14892 R5 2.65811 0.00008 0.00000 -0.00003 -0.00003 2.65808 R6 2.66376 0.00019 0.00076 0.00017 0.00093 2.66469 R7 3.53921 0.00088 0.00653 0.00056 0.00718 3.54639 R8 2.66376 0.00019 0.00076 0.00017 0.00093 2.66470 R9 2.65811 0.00008 0.00000 -0.00003 -0.00003 2.65808 R10 3.53922 0.00088 0.00653 0.00056 0.00717 3.54638 R11 2.06884 -0.00010 -0.00025 -0.00015 -0.00041 2.06844 R12 2.07286 -0.00020 -0.00084 -0.00021 -0.00105 2.07181 R13 2.91486 -0.00013 0.00063 -0.00197 -0.00116 2.91370 R14 2.06885 -0.00010 -0.00025 -0.00016 -0.00041 2.06844 R15 2.07286 -0.00020 -0.00084 -0.00021 -0.00105 2.07181 A1 1.57881 -0.00026 0.00184 -0.00350 -0.00125 1.57756 A2 3.00984 -0.00039 0.01957 -0.00930 0.01028 3.02012 A3 1.52579 0.00010 0.00038 0.00000 0.00076 1.52655 A4 1.52586 0.00010 0.00036 0.00000 0.00074 1.52661 A5 3.00976 -0.00039 0.01960 -0.00930 0.01032 3.02008 A6 1.66810 0.00015 -0.00772 0.00554 -0.00279 1.66530 A7 2.05914 -0.00020 0.00512 -0.00073 0.00450 2.06364 A8 2.08214 -0.00003 -0.00635 -0.00125 -0.00766 2.07448 A9 1.91112 -0.00010 -0.00409 -0.00053 -0.00495 1.90617 A10 1.75463 0.00040 0.00610 0.00445 0.01055 1.76517 A11 1.78966 0.00030 0.00259 0.00166 0.00442 1.79407 A12 1.83324 -0.00034 -0.00241 -0.00339 -0.00588 1.82736 A13 2.08201 -0.00002 -0.00632 -0.00119 -0.00757 2.07444 A14 2.05922 -0.00020 0.00510 -0.00077 0.00444 2.06367 A15 1.91116 -0.00010 -0.00409 -0.00055 -0.00497 1.90619 A16 1.75463 0.00040 0.00610 0.00444 0.01054 1.76516 A17 1.83319 -0.00034 -0.00241 -0.00337 -0.00586 1.82734 A18 1.78972 0.00030 0.00258 0.00163 0.00438 1.79409 A19 1.96046 -0.00018 -0.00287 -0.00079 -0.00374 1.95673 A20 1.85353 -0.00004 -0.00101 0.00171 0.00073 1.85426 A21 1.90708 0.00019 0.00397 -0.00421 -0.00021 1.90687 A22 1.86937 0.00019 0.00275 0.00229 0.00505 1.87443 A23 1.94961 -0.00018 -0.00427 0.00095 -0.00332 1.94629 A24 1.92092 0.00002 0.00164 0.00028 0.00187 1.92279 A25 1.90711 0.00019 0.00396 -0.00423 -0.00023 1.90688 A26 1.96049 -0.00018 -0.00287 -0.00080 -0.00375 1.95675 A27 1.85348 -0.00003 -0.00101 0.00173 0.00075 1.85423 A28 1.94961 -0.00018 -0.00427 0.00095 -0.00332 1.94629 A29 1.92091 0.00002 0.00164 0.00028 0.00188 1.92279 A30 1.86936 0.00019 0.00275 0.00229 0.00506 1.87442 D1 -2.20061 -0.00016 -0.00231 -0.00613 -0.00843 -2.20904 D2 1.94674 -0.00055 -0.01042 -0.01090 -0.02132 1.92541 D3 -0.16424 0.00003 0.00134 -0.00486 -0.00348 -0.16773 D4 -0.91514 -0.00058 -0.02426 -0.01313 -0.03743 -0.95257 D5 -3.05097 -0.00097 -0.03238 -0.01789 -0.05033 -3.10130 D6 1.12123 -0.00040 -0.02061 -0.01185 -0.03249 1.08874 D7 1.06756 0.00019 -0.02204 0.00253 -0.01938 1.04819 D8 -1.06827 -0.00019 -0.03015 -0.00224 -0.03227 -1.10055 D9 3.10393 0.00038 -0.01839 0.00380 -0.01443 3.08950 D10 1.94679 -0.00055 -0.01045 -0.01090 -0.02135 1.92544 D11 -2.20059 -0.00016 -0.00233 -0.00612 -0.00844 -2.20903 D12 -0.16406 0.00002 0.00129 -0.00492 -0.00360 -0.16766 D13 -1.06828 -0.00019 -0.03015 -0.00223 -0.03227 -1.10054 D14 1.06752 0.00020 -0.02203 0.00254 -0.01935 1.04817 D15 3.10406 0.00038 -0.01842 0.00375 -0.01452 3.08954 D16 -3.05137 -0.00097 -0.03236 -0.01787 -0.05029 -3.10166 D17 -0.91557 -0.00058 -0.02424 -0.01310 -0.03738 -0.95294 D18 1.12097 -0.00040 -0.02062 -0.01189 -0.03254 1.08843 D19 0.52831 0.00012 -0.00236 0.01601 0.01360 0.54192 D20 2.70209 -0.00010 -0.00697 0.01354 0.00653 2.70862 D21 -1.54305 0.00001 -0.00580 0.01693 0.01108 -1.53197 D22 2.72847 0.00001 0.00310 0.01585 0.01894 2.74742 D23 -1.38093 -0.00021 -0.00151 0.01338 0.01187 -1.36907 D24 0.65711 -0.00010 -0.00033 0.01677 0.01642 0.67353 D25 -1.72746 0.00044 0.00983 0.02019 0.03001 -1.69745 D26 0.44632 0.00022 0.00522 0.01772 0.02294 0.46925 D27 2.48436 0.00034 0.00640 0.02110 0.02749 2.51185 D28 2.70190 -0.00010 -0.00693 0.01361 0.00665 2.70854 D29 -1.54322 0.00001 -0.00575 0.01699 0.01118 -1.53204 D30 0.52816 0.00012 -0.00232 0.01606 0.01370 0.54186 D31 0.44629 0.00022 0.00523 0.01771 0.02294 0.46922 D32 2.48435 0.00034 0.00640 0.02108 0.02747 2.51183 D33 -1.72745 0.00044 0.00984 0.02016 0.02999 -1.69746 D34 -1.38097 -0.00021 -0.00150 0.01338 0.01188 -1.36909 D35 0.65709 -0.00010 -0.00032 0.01676 0.01642 0.67352 D36 2.72848 0.00001 0.00311 0.01583 0.01894 2.74742 D37 -0.64505 -0.00024 0.00005 -0.01884 -0.01891 -0.66396 D38 -2.82518 -0.00002 0.00385 -0.01540 -0.01161 -2.83679 D39 1.38383 -0.00016 0.00204 -0.01905 -0.01706 1.36677 D40 -2.82512 -0.00002 0.00385 -0.01542 -0.01164 -2.83676 D41 1.27794 0.00019 0.00765 -0.01197 -0.00435 1.27359 D42 -0.79624 0.00006 0.00584 -0.01563 -0.00979 -0.80603 D43 1.38387 -0.00016 0.00205 -0.01907 -0.01707 1.36680 D44 -0.79625 0.00006 0.00585 -0.01562 -0.00978 -0.80603 D45 -2.87043 -0.00008 0.00404 -0.01927 -0.01522 -2.88566 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.045374 0.001800 NO RMS Displacement 0.013279 0.001200 NO Predicted change in Energy=-1.805190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.455033 0.000033 -0.000005 2 15 0 -1.039942 1.453734 -0.389260 3 1 0 -0.985230 2.154931 -1.607391 4 1 0 -1.215308 2.511680 0.526361 5 15 0 -1.039740 -1.453824 0.389441 6 1 0 -1.215057 -2.511789 -0.526170 7 1 0 -0.984836 -2.155031 1.607559 8 17 0 1.932565 -1.614912 0.170510 9 17 0 1.932290 1.615229 -0.170687 10 6 0 -2.714731 -0.611335 0.470029 11 1 0 -3.533407 -1.298690 0.234669 12 1 0 -2.846076 -0.288877 1.509628 13 6 0 -2.714830 0.611027 -0.469747 14 1 0 -3.533598 1.298265 -0.234366 15 1 0 -2.846159 0.288548 -1.509342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.121254 0.000000 3 H 3.049859 1.406597 0.000000 4 H 3.061940 1.410094 2.175570 0.000000 5 P 2.121253 3.010028 4.124733 3.971750 0.000000 6 H 3.061911 3.971749 4.795846 5.132550 1.410096 7 H 3.049883 4.124744 5.376958 4.795863 1.406597 8 Cl 2.195500 4.308797 5.087846 5.202355 2.984707 9 Cl 2.195513 2.984631 3.296563 3.346174 4.308804 10 C 3.262224 2.794245 3.867696 3.464775 1.876666 11 H 4.201120 3.765965 4.670535 4.469630 2.503277 12 H 3.641398 3.147155 4.376157 3.386641 2.423792 13 C 3.262208 1.876668 2.582516 2.617877 2.794233 14 H 4.201133 2.503294 3.018817 2.724986 3.765961 15 H 3.641319 2.423770 2.637433 3.427255 3.147123 6 7 8 9 10 6 H 0.000000 7 H 2.175563 0.000000 8 Cl 3.346233 3.296674 0.000000 9 Cl 5.202350 5.087891 3.248111 0.000000 10 C 2.617854 2.582539 4.763846 5.192582 0.000000 11 H 2.724928 3.018835 5.475487 6.207180 1.094570 12 H 3.427249 2.637487 5.136829 5.411271 1.096356 13 C 3.464749 3.867706 5.192592 4.763778 1.541865 14 H 4.469597 4.670560 6.207211 5.475442 2.193921 15 H 3.386592 4.376148 5.411216 5.136697 2.178295 11 12 13 14 15 11 H 0.000000 12 H 1.765691 0.000000 13 C 2.193921 2.178296 0.000000 14 H 2.638972 2.456262 1.094570 0.000000 15 H 2.456259 3.073694 1.096357 1.765691 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.477255 -0.000018 -0.000003 2 15 0 -1.017604 1.502616 -0.084918 3 1 0 -0.962781 2.437322 -1.134599 4 1 0 -1.192949 2.351794 1.027070 5 15 0 -1.017635 -1.502616 0.084952 6 1 0 -1.192974 -2.351789 -1.027043 7 1 0 -0.962842 -2.437338 1.134622 8 17 0 1.954670 -1.615935 -0.162097 9 17 0 1.954628 1.615956 0.162093 10 6 0 -2.692575 -0.694100 0.335463 11 1 0 -3.511284 -1.319010 -0.035056 12 1 0 -2.823954 -0.590244 1.418953 13 6 0 -2.692543 0.694118 -0.335504 14 1 0 -3.511279 1.319033 0.034949 15 1 0 -2.823838 0.590261 -1.419005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3471109 0.8770377 0.5470103 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3695824884 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000497 -0.000001 -0.000002 Ang= -0.06 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35107954 A.U. after 13 cycles NFock= 13 Conv=0.67D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.010290668 0.000003805 0.000001730 2 15 -0.002352830 -0.002720022 0.001031098 3 1 0.000168987 0.000193913 0.000232067 4 1 -0.000384206 -0.000367482 0.000217381 5 15 -0.002351809 0.002716580 -0.001034623 6 1 -0.000384477 0.000367087 -0.000216607 7 1 0.000168956 -0.000192889 -0.000231532 8 17 -0.002877053 -0.001970991 0.001306908 9 17 -0.002876708 0.001969318 -0.001306805 10 6 0.000324308 -0.000194048 -0.000074434 11 1 -0.000047338 -0.000057593 0.000165848 12 1 0.000022694 0.000096882 0.000018551 13 6 0.000323899 0.000194589 0.000074371 14 1 -0.000046895 0.000058014 -0.000165660 15 1 0.000021805 -0.000097163 -0.000018295 ------------------------------------------------------------------- Cartesian Forces: Max 0.010290668 RMS 0.001902573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740765 RMS 0.000267730 Search for a local minimum. Step number 7 out of a maximum of 100 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 4 5 6 7 DE= -2.37D-04 DEPred=-1.81D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.1036D+00 4.6969D-01 Trust test= 1.31D+00 RLast= 1.57D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00390 0.00824 0.01399 0.02970 0.03726 Eigenvalues --- 0.03843 0.03852 0.04820 0.04948 0.05048 Eigenvalues --- 0.05564 0.06247 0.06286 0.07485 0.07681 Eigenvalues --- 0.07905 0.08627 0.08910 0.08949 0.10944 Eigenvalues --- 0.11885 0.12462 0.13048 0.13296 0.13384 Eigenvalues --- 0.17627 0.19356 0.20721 0.20942 0.21077 Eigenvalues --- 0.21226 0.21292 0.22469 0.26011 0.28145 Eigenvalues --- 0.34277 0.34313 0.34529 0.34581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.60518619D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29851 -2.13209 0.83358 Iteration 1 RMS(Cart)= 0.01635697 RMS(Int)= 0.00039968 Iteration 2 RMS(Cart)= 0.00019591 RMS(Int)= 0.00016206 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00859 -0.00045 0.01079 -0.00079 0.01021 4.01879 R2 4.00859 -0.00045 0.01078 -0.00079 0.01020 4.01879 R3 4.14889 -0.00038 0.00141 0.00008 0.00149 4.15038 R4 4.14892 -0.00039 0.00140 0.00008 0.00148 4.15039 R5 2.65808 -0.00010 -0.00004 -0.00032 -0.00036 2.65772 R6 2.66469 -0.00009 0.00048 -0.00011 0.00037 2.66506 R7 3.54639 -0.00041 0.00299 -0.00159 0.00129 3.54768 R8 2.66470 -0.00009 0.00047 -0.00011 0.00037 2.66506 R9 2.65808 -0.00010 -0.00004 -0.00032 -0.00036 2.65772 R10 3.54638 -0.00041 0.00299 -0.00158 0.00129 3.54767 R11 2.06844 0.00004 -0.00028 0.00019 -0.00009 2.06834 R12 2.07181 0.00004 -0.00055 0.00026 -0.00029 2.07152 R13 2.91370 -0.00001 -0.00211 0.00095 -0.00146 2.91224 R14 2.06844 0.00004 -0.00029 0.00019 -0.00009 2.06834 R15 2.07181 0.00004 -0.00055 0.00026 -0.00029 2.07152 A1 1.57756 -0.00017 -0.00341 -0.00082 -0.00473 1.57282 A2 3.02012 -0.00064 -0.00560 0.00131 -0.00436 3.01575 A3 1.52655 -0.00007 0.00063 -0.00101 -0.00087 1.52568 A4 1.52661 -0.00007 0.00062 -0.00101 -0.00088 1.52573 A5 3.02008 -0.00064 -0.00558 0.00131 -0.00435 3.01573 A6 1.66530 0.00044 0.00385 0.00239 0.00701 1.67231 A7 2.06364 -0.00012 0.00088 0.00237 0.00318 2.06682 A8 2.07448 0.00012 -0.00380 -0.00059 -0.00445 2.07003 A9 1.90617 0.00019 -0.00247 0.00049 -0.00175 1.90442 A10 1.76517 0.00006 0.00779 -0.00097 0.00686 1.77204 A11 1.79407 0.00011 0.00322 0.00115 0.00423 1.79830 A12 1.82736 -0.00040 -0.00530 -0.00280 -0.00812 1.81924 A13 2.07444 0.00012 -0.00371 -0.00059 -0.00437 2.07007 A14 2.06367 -0.00012 0.00083 0.00238 0.00313 2.06680 A15 1.90619 0.00019 -0.00249 0.00048 -0.00177 1.90441 A16 1.76516 0.00006 0.00778 -0.00096 0.00686 1.77203 A17 1.82734 -0.00040 -0.00527 -0.00280 -0.00809 1.81925 A18 1.79409 0.00011 0.00318 0.00115 0.00419 1.79829 A19 1.95673 0.00004 -0.00207 0.00134 -0.00059 1.95613 A20 1.85426 0.00004 0.00193 -0.00041 0.00157 1.85583 A21 1.90687 -0.00013 -0.00411 -0.00099 -0.00543 1.90144 A22 1.87443 -0.00004 0.00390 -0.00129 0.00255 1.87697 A23 1.94629 0.00005 -0.00017 0.00147 0.00137 1.94767 A24 1.92279 0.00005 0.00085 -0.00022 0.00072 1.92351 A25 1.90688 -0.00013 -0.00413 -0.00100 -0.00545 1.90143 A26 1.95675 0.00004 -0.00209 0.00134 -0.00061 1.95613 A27 1.85423 0.00004 0.00196 -0.00041 0.00161 1.85584 A28 1.94629 0.00005 -0.00017 0.00148 0.00137 1.94767 A29 1.92279 0.00005 0.00085 -0.00022 0.00072 1.92351 A30 1.87442 -0.00004 0.00390 -0.00130 0.00255 1.87698 D1 -2.20904 -0.00027 -0.00871 -0.00429 -0.01296 -2.22199 D2 1.92541 -0.00036 -0.01760 -0.00462 -0.02214 1.90327 D3 -0.16773 -0.00006 -0.00582 -0.00082 -0.00663 -0.17436 D4 -0.95257 -0.00065 -0.02511 -0.02362 -0.04868 -1.00125 D5 -3.10130 -0.00074 -0.03400 -0.02396 -0.05787 3.12401 D6 1.08874 -0.00044 -0.02223 -0.02016 -0.04236 1.04638 D7 1.04819 0.00033 -0.00382 -0.00626 -0.01029 1.03789 D8 -1.10055 0.00024 -0.01271 -0.00659 -0.01948 -1.12002 D9 3.08950 0.00054 -0.00093 -0.00280 -0.00397 3.08553 D10 1.92544 -0.00036 -0.01760 -0.00463 -0.02216 1.90328 D11 -2.20903 -0.00027 -0.00870 -0.00429 -0.01296 -2.22199 D12 -0.16766 -0.00006 -0.00592 -0.00083 -0.00674 -0.17439 D13 -1.10054 0.00024 -0.01270 -0.00661 -0.01948 -1.12002 D14 1.04817 0.00033 -0.00379 -0.00627 -0.01027 1.03790 D15 3.08954 0.00054 -0.00102 -0.00280 -0.00405 3.08549 D16 -3.10166 -0.00074 -0.03397 -0.02395 -0.05783 3.12370 D17 -0.95294 -0.00065 -0.02507 -0.02361 -0.04862 -1.00157 D18 1.08843 -0.00044 -0.02229 -0.02015 -0.04240 1.04602 D19 0.54192 0.00009 0.01995 0.00219 0.02216 0.56408 D20 2.70862 0.00008 0.01523 0.00430 0.01955 2.72817 D21 -1.53197 0.00008 0.02000 0.00320 0.02327 -1.50870 D22 2.74742 0.00011 0.02159 0.00596 0.02755 2.77496 D23 -1.36907 0.00010 0.01687 0.00807 0.02494 -1.34413 D24 0.67353 0.00010 0.02165 0.00697 0.02866 0.70219 D25 -1.69745 0.00009 0.02945 0.00444 0.03384 -1.66361 D26 0.46925 0.00009 0.02473 0.00654 0.03122 0.50048 D27 2.51185 0.00008 0.02950 0.00545 0.03495 2.54680 D28 2.70854 0.00008 0.01534 0.00430 0.01966 2.72821 D29 -1.53204 0.00008 0.02010 0.00321 0.02337 -1.50867 D30 0.54186 0.00009 0.02003 0.00219 0.02225 0.56411 D31 0.46922 0.00009 0.02472 0.00656 0.03123 0.50046 D32 2.51183 0.00008 0.02948 0.00547 0.03494 2.54677 D33 -1.69746 0.00009 0.02942 0.00445 0.03382 -1.66364 D34 -1.36909 0.00010 0.01688 0.00807 0.02495 -1.34414 D35 0.67352 0.00010 0.02164 0.00698 0.02866 0.70217 D36 2.74742 0.00011 0.02157 0.00597 0.02753 2.77495 D37 -0.66396 -0.00002 -0.02460 -0.00237 -0.02685 -0.69081 D38 -2.83679 0.00000 -0.01881 -0.00440 -0.02312 -2.85991 D39 1.36677 -0.00001 -0.02413 -0.00357 -0.02767 1.33909 D40 -2.83676 0.00000 -0.01884 -0.00440 -0.02316 -2.85992 D41 1.27359 0.00001 -0.01305 -0.00643 -0.01942 1.25417 D42 -0.80603 0.00000 -0.01837 -0.00560 -0.02398 -0.83001 D43 1.36680 -0.00001 -0.02415 -0.00358 -0.02771 1.33909 D44 -0.80603 0.00000 -0.01836 -0.00560 -0.02397 -0.83000 D45 -2.88566 -0.00001 -0.02368 -0.00478 -0.02853 -2.91418 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.056338 0.001800 NO RMS Displacement 0.016390 0.001200 NO Predicted change in Energy=-5.698522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.460393 0.000037 0.000008 2 15 0 -1.041957 1.453846 -0.389918 3 1 0 -0.984184 2.168120 -1.600064 4 1 0 -1.232888 2.494347 0.542725 5 15 0 -1.041748 -1.453958 0.390026 6 1 0 -1.232647 -2.494512 -0.542564 7 1 0 -0.983785 -2.168200 1.600183 8 17 0 1.932753 -1.621084 0.166728 9 17 0 1.932472 1.621413 -0.166811 10 6 0 -2.712579 -0.602727 0.480389 11 1 0 -3.536629 -1.289968 0.264482 12 1 0 -2.829263 -0.261843 1.515687 13 6 0 -2.712701 0.602424 -0.480118 14 1 0 -3.536809 1.289567 -0.264122 15 1 0 -2.829452 0.261527 -1.515405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.126655 0.000000 3 H 3.057387 1.406406 0.000000 4 H 3.063221 1.410290 2.181701 0.000000 5 P 2.126651 3.010587 4.133185 3.955877 0.000000 6 H 3.063257 3.955906 4.787502 5.105543 1.410291 7 H 3.057362 4.133171 5.389365 4.787444 1.406407 8 Cl 2.196287 4.314389 5.097857 5.205712 2.987550 9 Cl 2.196294 2.987488 3.295449 3.359309 4.314390 10 C 3.265247 2.788890 3.872108 3.432964 1.877347 11 H 4.208354 3.765653 4.685069 4.439108 2.503414 12 H 3.631487 3.125601 4.360841 3.330414 2.425584 13 C 3.265260 1.877350 2.587170 2.610637 2.788896 14 H 4.208358 2.503417 3.012057 2.722232 3.765656 15 H 3.631520 2.425590 2.654671 3.430802 3.125611 6 7 8 9 10 6 H 0.000000 7 H 2.181692 0.000000 8 Cl 3.359424 3.295501 0.000000 9 Cl 5.205767 5.097842 3.259607 0.000000 10 C 2.610647 2.587155 4.765978 5.190584 0.000000 11 H 2.722239 3.012043 5.480268 6.210734 1.094520 12 H 3.430800 2.654642 5.132643 5.389951 1.096202 13 C 3.432998 3.872101 5.190631 4.765935 1.541092 14 H 4.439138 4.685053 6.210768 5.480203 2.194181 15 H 3.330459 4.360843 5.390028 5.132633 2.178024 11 12 13 14 15 11 H 0.000000 12 H 1.767179 0.000000 13 C 2.194182 2.178023 0.000000 14 H 2.633140 2.464795 1.094520 0.000000 15 H 2.464799 3.075945 1.096202 1.767181 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.481581 -0.000012 -0.000004 2 15 0 -1.020664 1.502746 -0.087395 3 1 0 -0.962803 2.447336 -1.127770 4 1 0 -1.211563 2.332774 1.036673 5 15 0 -1.020665 -1.502764 0.087374 6 1 0 -1.211596 -2.332828 -1.036664 7 1 0 -0.962790 -2.447334 1.127767 8 17 0 1.953834 -1.621399 -0.165083 9 17 0 1.953768 1.621443 0.165095 10 6 0 -2.691445 -0.687369 0.348251 11 1 0 -3.515531 -1.316572 -0.002406 12 1 0 -2.808145 -0.563254 1.431135 13 6 0 -2.691458 0.687360 -0.348228 14 1 0 -3.515530 1.316563 0.002461 15 1 0 -2.808194 0.563247 -1.431108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3425824 0.8761268 0.5463571 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.4395890899 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000362 -0.000001 -0.000004 Ang= 0.04 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35127217 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008529423 0.000001832 -0.000002737 2 15 -0.001995595 -0.003757288 0.001642858 3 1 0.000075793 0.000325283 0.000330988 4 1 -0.000164465 -0.000063495 -0.000193662 5 15 -0.001995381 0.003755725 -0.001638469 6 1 -0.000164013 0.000064502 0.000192668 7 1 0.000075715 -0.000325578 -0.000331387 8 17 -0.002816248 -0.001528215 0.001274676 9 17 -0.002815789 0.001527213 -0.001274014 10 6 0.000908234 -0.000698839 -0.000352671 11 1 -0.000127928 -0.000023098 0.000232463 12 1 -0.000145584 0.000078133 0.000124547 13 6 0.000909901 0.000698749 0.000351845 14 1 -0.000128171 0.000023248 -0.000232551 15 1 -0.000145892 -0.000078172 -0.000124553 ------------------------------------------------------------------- Cartesian Forces: Max 0.008529423 RMS 0.001775022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275473 RMS 0.000335185 Search for a local minimum. Step number 8 out of a maximum of 100 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 5 6 7 8 DE= -1.93D-04 DEPred=-5.70D-05 R= 3.38D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1036D+00 5.8296D-01 Trust test= 3.38D+00 RLast= 1.94D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00680 0.01405 0.02841 0.03115 Eigenvalues --- 0.03743 0.03856 0.04533 0.04965 0.05069 Eigenvalues --- 0.05597 0.06298 0.06764 0.07557 0.07629 Eigenvalues --- 0.07880 0.08633 0.08864 0.08922 0.10921 Eigenvalues --- 0.11846 0.12462 0.13082 0.13433 0.13476 Eigenvalues --- 0.17961 0.19332 0.20667 0.21077 0.21122 Eigenvalues --- 0.21292 0.21380 0.22474 0.27624 0.31407 Eigenvalues --- 0.34277 0.34453 0.34529 0.34894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.63046006D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.58672 -6.51747 4.67467 -1.74392 Iteration 1 RMS(Cart)= 0.02854278 RMS(Int)= 0.00129705 Iteration 2 RMS(Cart)= 0.00061298 RMS(Int)= 0.00019614 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00019614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01879 -0.00128 0.00953 -0.00251 0.00689 4.02568 R2 4.01879 -0.00128 0.00952 -0.00250 0.00689 4.02567 R3 4.15038 -0.00066 0.00099 -0.00178 -0.00079 4.14959 R4 4.15039 -0.00066 0.00097 -0.00178 -0.00081 4.14958 R5 2.65772 -0.00012 -0.00120 0.00048 -0.00072 2.65700 R6 2.66506 -0.00015 0.00013 0.00052 0.00065 2.66571 R7 3.54768 -0.00084 -0.00317 -0.00020 -0.00329 3.54439 R8 2.66506 -0.00015 0.00013 0.00052 0.00065 2.66571 R9 2.65772 -0.00012 -0.00120 0.00048 -0.00072 2.65700 R10 3.54767 -0.00084 -0.00317 -0.00020 -0.00329 3.54438 R11 2.06834 0.00006 0.00035 -0.00041 -0.00007 2.06828 R12 2.07152 0.00016 0.00033 0.00024 0.00058 2.07210 R13 2.91224 0.00003 -0.00057 -0.00191 -0.00231 2.90993 R14 2.06834 0.00007 0.00035 -0.00041 -0.00007 2.06828 R15 2.07152 0.00016 0.00033 0.00024 0.00057 2.07210 A1 1.57282 -0.00008 -0.00958 -0.00175 -0.01073 1.56209 A2 3.01575 -0.00051 -0.00613 0.00168 -0.00521 3.01055 A3 1.52568 -0.00015 -0.00459 -0.00149 -0.00547 1.52021 A4 1.52573 -0.00015 -0.00461 -0.00150 -0.00549 1.52023 A5 3.01573 -0.00052 -0.00611 0.00168 -0.00519 3.01054 A6 1.67231 0.00048 0.01768 0.00403 0.02119 1.69350 A7 2.06682 -0.00003 0.00861 0.00037 0.00905 2.07587 A8 2.07003 0.00012 -0.00637 -0.00330 -0.00969 2.06034 A9 1.90442 0.00024 -0.00005 0.00189 0.00126 1.90568 A10 1.77204 -0.00016 0.00606 -0.00017 0.00593 1.77797 A11 1.79830 -0.00001 0.00748 0.00073 0.00829 1.80659 A12 1.81924 -0.00021 -0.01677 0.00096 -0.01579 1.80345 A13 2.07007 0.00011 -0.00628 -0.00331 -0.00962 2.06046 A14 2.06680 -0.00003 0.00855 0.00039 0.00900 2.07580 A15 1.90441 0.00024 -0.00008 0.00189 0.00123 1.90565 A16 1.77203 -0.00016 0.00607 -0.00017 0.00594 1.77796 A17 1.81925 -0.00021 -0.01672 0.00095 -0.01575 1.80350 A18 1.79829 -0.00001 0.00744 0.00074 0.00825 1.80653 A19 1.95613 0.00013 0.00302 -0.00120 0.00185 1.95799 A20 1.85583 0.00008 0.00145 0.00367 0.00499 1.86083 A21 1.90144 -0.00021 -0.01084 -0.00088 -0.01159 1.88985 A22 1.87697 -0.00012 -0.00010 0.00161 0.00152 1.87850 A23 1.94767 0.00010 0.00599 -0.00217 0.00383 1.95150 A24 1.92351 0.00002 0.00040 -0.00073 -0.00036 1.92315 A25 1.90143 -0.00021 -0.01087 -0.00088 -0.01162 1.88982 A26 1.95613 0.00013 0.00298 -0.00119 0.00183 1.95796 A27 1.85584 0.00008 0.00151 0.00366 0.00504 1.86088 A28 1.94767 0.00010 0.00600 -0.00217 0.00383 1.95150 A29 1.92351 0.00002 0.00040 -0.00073 -0.00036 1.92315 A30 1.87698 -0.00012 -0.00010 0.00161 0.00152 1.87850 D1 -2.22199 -0.00022 -0.02645 -0.00274 -0.02914 -2.25113 D2 1.90327 -0.00007 -0.03803 0.00048 -0.03751 1.86577 D3 -0.17436 -0.00007 -0.01086 -0.00004 -0.01095 -0.18531 D4 -1.00125 -0.00068 -0.11406 -0.03499 -0.14905 -1.15031 D5 3.12401 -0.00052 -0.12564 -0.03176 -0.15742 2.96659 D6 1.04638 -0.00052 -0.09848 -0.03228 -0.13086 0.91552 D7 1.03789 0.00024 -0.02477 -0.00571 -0.03052 1.00737 D8 -1.12002 0.00040 -0.03636 -0.00249 -0.03889 -1.15892 D9 3.08553 0.00040 -0.00919 -0.00301 -0.01233 3.07320 D10 1.90328 -0.00007 -0.03808 0.00047 -0.03756 1.86572 D11 -2.22199 -0.00022 -0.02646 -0.00275 -0.02915 -2.25114 D12 -0.17439 -0.00007 -0.01100 -0.00003 -0.01108 -0.18547 D13 -1.12002 0.00040 -0.03639 -0.00250 -0.03893 -1.15896 D14 1.03790 0.00024 -0.02477 -0.00572 -0.03052 1.00737 D15 3.08549 0.00040 -0.00931 -0.00300 -0.01245 3.07304 D16 3.12370 -0.00052 -0.12558 -0.03176 -0.15735 2.96635 D17 -1.00157 -0.00068 -0.11396 -0.03498 -0.14894 -1.15051 D18 1.04602 -0.00052 -0.09850 -0.03226 -0.13087 0.91516 D19 0.56408 0.00003 0.03484 0.00002 0.03487 0.59895 D20 2.72817 0.00010 0.03686 -0.00421 0.03268 2.76085 D21 -1.50870 0.00007 0.03925 -0.00069 0.03860 -1.47010 D22 2.77496 0.00012 0.04958 0.00194 0.05150 2.82647 D23 -1.34413 0.00019 0.05160 -0.00229 0.04931 -1.29482 D24 0.70219 0.00016 0.05399 0.00123 0.05523 0.75742 D25 -1.66361 -0.00012 0.05332 0.00230 0.05559 -1.60803 D26 0.50048 -0.00005 0.05535 -0.00193 0.05340 0.55387 D27 2.54680 -0.00008 0.05774 0.00159 0.05932 2.60611 D28 2.72821 0.00010 0.03702 -0.00422 0.03282 2.76103 D29 -1.50867 0.00007 0.03939 -0.00070 0.03872 -1.46994 D30 0.56411 0.00003 0.03495 0.00001 0.03498 0.59909 D31 0.50046 -0.00005 0.05539 -0.00193 0.05345 0.55391 D32 2.54677 -0.00008 0.05777 0.00160 0.05935 2.60612 D33 -1.66364 -0.00012 0.05333 0.00231 0.05560 -1.60804 D34 -1.34414 0.00019 0.05164 -0.00228 0.04935 -1.29478 D35 0.70217 0.00016 0.05401 0.00124 0.05526 0.75743 D36 2.77495 0.00012 0.04957 0.00195 0.05151 2.82646 D37 -0.69081 0.00010 -0.04079 0.00116 -0.03959 -0.73040 D38 -2.85991 0.00001 -0.04108 0.00479 -0.03626 -2.89617 D39 1.33909 0.00009 -0.04513 0.00465 -0.04042 1.29867 D40 -2.85992 0.00001 -0.04114 0.00480 -0.03632 -2.89623 D41 1.25417 -0.00008 -0.04142 0.00844 -0.03299 1.22118 D42 -0.83001 0.00000 -0.04547 0.00830 -0.03715 -0.86716 D43 1.33909 0.00009 -0.04518 0.00466 -0.04047 1.29862 D44 -0.83000 0.00000 -0.04546 0.00830 -0.03715 -0.86715 D45 -2.91418 0.00007 -0.04952 0.00816 -0.04131 -2.95549 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.093946 0.001800 NO RMS Displacement 0.028687 0.001200 NO Predicted change in Energy=-9.187673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.469528 0.000044 0.000026 2 15 0 -1.043471 1.448029 -0.390288 3 1 0 -0.981748 2.192339 -1.581546 4 1 0 -1.259829 2.457075 0.571433 5 15 0 -1.043254 -1.448169 0.390310 6 1 0 -1.259599 -2.457278 -0.571347 7 1 0 -0.981347 -2.192427 1.581592 8 17 0 1.924257 -1.635395 0.175908 9 17 0 1.923969 1.635737 -0.175852 10 6 0 -2.706796 -0.588417 0.496862 11 1 0 -3.539308 -1.275044 0.314196 12 1 0 -2.802330 -0.216456 1.523920 13 6 0 -2.706951 0.588119 -0.496599 14 1 0 -3.539479 1.274676 -0.313752 15 1 0 -2.802665 0.216156 -1.523637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.130299 0.000000 3 H 3.068181 1.406024 0.000000 4 H 3.058461 1.410634 2.186946 0.000000 5 P 2.130294 2.999550 4.140688 3.915436 0.000000 6 H 3.058558 3.915472 4.766198 5.045474 1.410634 7 H 3.068114 4.140663 5.406627 4.766113 1.406025 8 Cl 2.195866 4.316884 5.117134 5.200303 2.981131 9 Cl 2.195865 2.981094 3.275511 3.371884 4.316878 10 C 3.268359 2.775031 3.876619 3.372579 1.875606 11 H 4.218450 3.760402 4.707196 4.380742 2.503208 12 H 3.615824 3.086792 4.331366 3.230218 2.428278 13 C 3.268408 1.875611 2.593638 2.593810 2.775061 14 H 4.218446 2.503191 2.998565 2.716325 3.760416 15 H 3.616006 2.428324 2.687823 3.433857 3.086858 6 7 8 9 10 6 H 0.000000 7 H 2.186943 0.000000 8 Cl 3.372064 3.275480 0.000000 9 Cl 5.200413 5.117061 3.289990 0.000000 10 C 2.593857 2.593581 4.758763 5.181061 0.000000 11 H 2.716420 2.998508 5.477181 6.209685 1.094486 12 H 3.433867 2.687706 5.115774 5.353293 1.096507 13 C 3.372663 3.876599 5.181155 4.758761 1.539870 14 H 4.380832 4.707141 6.209726 5.477103 2.195808 15 H 3.230349 4.331387 5.353548 5.115937 2.176911 11 12 13 14 15 11 H 0.000000 12 H 1.768382 0.000000 13 C 2.195810 2.176909 0.000000 14 H 2.625908 2.478690 1.094485 0.000000 15 H 2.478699 3.078108 1.096506 1.768384 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.490806 -0.000003 -0.000009 2 15 0 -1.022104 1.497296 -0.085879 3 1 0 -0.960323 2.469540 -1.099698 4 1 0 -1.238415 2.288296 1.061910 5 15 0 -1.022067 -1.497337 0.085787 6 1 0 -1.238459 -2.288386 -1.061952 7 1 0 -0.960218 -2.469542 1.099640 8 17 0 1.945436 -1.636925 -0.162380 9 17 0 1.945345 1.636993 0.162418 10 6 0 -2.685560 -0.677460 0.365952 11 1 0 -3.518110 -1.312153 0.046697 12 1 0 -2.781084 -0.523446 1.447378 13 6 0 -2.685634 0.677414 -0.365839 14 1 0 -3.518124 1.312103 -0.046421 15 1 0 -2.781357 0.523405 -1.447247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3347685 0.8794644 0.5467085 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.4294240705 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 -0.000002 -0.000004 Ang= 0.07 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35162499 A.U. after 13 cycles NFock= 13 Conv=0.79D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005384009 -0.000001090 -0.000006600 2 15 -0.001555036 -0.003497624 0.002297110 3 1 -0.000006870 0.000266462 0.000259087 4 1 0.000243951 0.000355700 -0.000589346 5 15 -0.001555449 0.003499388 -0.002285857 6 1 0.000244891 -0.000353811 0.000587059 7 1 -0.000006890 -0.000268286 -0.000260487 8 17 -0.001954750 -0.000852453 0.001144635 9 17 -0.001954181 0.000852537 -0.001143756 10 6 0.000892244 -0.000811803 -0.000088522 11 1 -0.000103064 -0.000042415 0.000114955 12 1 -0.000210670 -0.000084199 0.000078476 13 6 0.000895393 0.000811098 0.000087614 14 1 -0.000103952 0.000042021 -0.000115325 15 1 -0.000209625 0.000084474 -0.000079042 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384009 RMS 0.001374011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343521 RMS 0.000324877 Search for a local minimum. Step number 9 out of a maximum of 100 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 8 9 DE= -3.53D-04 DEPred=-9.19D-05 R= 3.84D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 2.1036D+00 1.3288D+00 Trust test= 3.84D+00 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00593 0.01420 0.02695 0.03097 Eigenvalues --- 0.03769 0.03851 0.04611 0.04993 0.05071 Eigenvalues --- 0.05657 0.06311 0.06648 0.07463 0.07525 Eigenvalues --- 0.07916 0.08705 0.08841 0.08950 0.10949 Eigenvalues --- 0.11787 0.12462 0.13115 0.13411 0.14304 Eigenvalues --- 0.17119 0.19303 0.20602 0.20774 0.21077 Eigenvalues --- 0.21225 0.21292 0.22271 0.24572 0.27908 Eigenvalues --- 0.34277 0.34319 0.34529 0.34568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.51331569D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.21402 -6.46577 5.39901 -1.54251 0.39524 Iteration 1 RMS(Cart)= 0.01287110 RMS(Int)= 0.00062665 Iteration 2 RMS(Cart)= 0.00026602 RMS(Int)= 0.00060003 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00060003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02568 -0.00134 -0.01183 0.00434 -0.00823 4.01745 R2 4.02567 -0.00134 -0.01182 0.00434 -0.00822 4.01745 R3 4.14959 -0.00057 -0.00394 0.00089 -0.00306 4.14653 R4 4.14958 -0.00057 -0.00394 0.00089 -0.00305 4.14653 R5 2.65700 -0.00008 -0.00010 -0.00026 -0.00036 2.65664 R6 2.66571 -0.00019 0.00059 -0.00075 -0.00016 2.66555 R7 3.54439 -0.00079 -0.00752 0.00028 -0.00680 3.53759 R8 2.66571 -0.00019 0.00059 -0.00075 -0.00016 2.66555 R9 2.65700 -0.00008 -0.00011 -0.00026 -0.00037 2.65663 R10 3.54438 -0.00079 -0.00753 0.00029 -0.00680 3.53758 R11 2.06828 0.00009 -0.00010 0.00036 0.00026 2.06854 R12 2.07210 0.00006 0.00169 -0.00119 0.00050 2.07260 R13 2.90993 0.00021 -0.00052 0.00191 0.00236 2.91230 R14 2.06828 0.00009 -0.00010 0.00036 0.00026 2.06854 R15 2.07210 0.00006 0.00169 -0.00119 0.00050 2.07260 A1 1.56209 -0.00008 -0.00592 -0.00555 -0.00995 1.55214 A2 3.01055 -0.00023 0.00983 -0.00706 0.00151 3.01206 A3 1.52021 -0.00009 -0.00772 -0.00037 -0.00706 1.51315 A4 1.52023 -0.00009 -0.00773 -0.00037 -0.00706 1.51318 A5 3.01054 -0.00023 0.00982 -0.00707 0.00149 3.01203 A6 1.69350 0.00029 0.01747 0.00730 0.02137 1.71488 A7 2.07587 0.00000 0.00931 -0.00461 0.00478 2.08065 A8 2.06034 0.00002 -0.00841 0.00087 -0.00720 2.05314 A9 1.90568 0.00029 0.00644 0.00538 0.01146 1.91714 A10 1.77797 -0.00031 -0.00675 -0.00049 -0.00744 1.77053 A11 1.80659 -0.00018 0.00424 -0.00129 0.00310 1.80969 A12 1.80345 0.00017 -0.00607 0.00023 -0.00554 1.79791 A13 2.06046 0.00001 -0.00850 0.00088 -0.00728 2.05318 A14 2.07580 0.00000 0.00938 -0.00462 0.00484 2.08063 A15 1.90565 0.00029 0.00644 0.00539 0.01147 1.91712 A16 1.77796 -0.00031 -0.00673 -0.00050 -0.00742 1.77054 A17 1.80350 0.00017 -0.00610 0.00022 -0.00558 1.79793 A18 1.80653 -0.00018 0.00427 -0.00129 0.00313 1.80966 A19 1.95799 0.00016 0.00365 -0.00200 0.00094 1.95892 A20 1.86083 0.00003 0.00567 -0.00163 0.00398 1.86481 A21 1.88985 -0.00023 -0.00462 -0.00042 -0.00374 1.88611 A22 1.87850 -0.00014 -0.00293 0.00041 -0.00230 1.87619 A23 1.95150 0.00014 0.00080 0.00142 0.00193 1.95344 A24 1.92315 0.00004 -0.00246 0.00217 -0.00068 1.92247 A25 1.88982 -0.00023 -0.00461 -0.00042 -0.00373 1.88609 A26 1.95796 0.00016 0.00366 -0.00199 0.00095 1.95891 A27 1.86088 0.00003 0.00566 -0.00164 0.00396 1.86484 A28 1.95150 0.00014 0.00080 0.00142 0.00194 1.95344 A29 1.92315 0.00004 -0.00246 0.00217 -0.00068 1.92247 A30 1.87850 -0.00014 -0.00294 0.00041 -0.00231 1.87619 D1 -2.25113 -0.00006 -0.01803 0.00141 -0.01682 -2.26795 D2 1.86577 0.00039 -0.00859 0.00597 -0.00294 1.86282 D3 -0.18531 -0.00007 -0.00065 0.00088 0.00027 -0.18504 D4 -1.15031 -0.00057 -0.15482 -0.02177 -0.17682 -1.32713 D5 2.96659 -0.00012 -0.14537 -0.01721 -0.16294 2.80365 D6 0.91552 -0.00058 -0.13744 -0.02230 -0.15973 0.75579 D7 1.00737 0.00012 -0.03593 0.00633 -0.02898 0.97839 D8 -1.15892 0.00057 -0.02648 0.01089 -0.01510 -1.17402 D9 3.07320 0.00011 -0.01855 0.00580 -0.01189 3.06131 D10 1.86572 0.00039 -0.00864 0.00599 -0.00299 1.86273 D11 -2.25114 -0.00006 -0.01807 0.00142 -0.01686 -2.26800 D12 -0.18547 -0.00006 -0.00061 0.00089 0.00032 -0.18515 D13 -1.15896 0.00057 -0.02656 0.01090 -0.01516 -1.17412 D14 1.00737 0.00011 -0.03599 0.00633 -0.02904 0.97834 D15 3.07304 0.00011 -0.01852 0.00580 -0.01186 3.06118 D16 2.96635 -0.00012 -0.14534 -0.01720 -0.16291 2.80344 D17 -1.15051 -0.00057 -0.15477 -0.02177 -0.17678 -1.32729 D18 0.91516 -0.00058 -0.13731 -0.02230 -0.15960 0.75556 D19 0.59895 -0.00003 -0.00033 -0.00388 -0.00442 0.59453 D20 2.76085 0.00009 -0.00008 -0.00371 -0.00398 2.75687 D21 -1.47010 0.00004 0.00188 -0.00533 -0.00381 -1.47391 D22 2.82647 0.00003 0.01721 -0.00716 0.01005 2.83652 D23 -1.29482 0.00015 0.01746 -0.00699 0.01049 -1.28433 D24 0.75742 0.00009 0.01942 -0.00860 0.01066 0.76808 D25 -1.60803 -0.00031 0.00913 -0.00803 0.00127 -1.60676 D26 0.55387 -0.00019 0.00938 -0.00786 0.00171 0.55558 D27 2.60611 -0.00025 0.01134 -0.00947 0.00188 2.60799 D28 2.76103 0.00009 -0.00014 -0.00373 -0.00404 2.75699 D29 -1.46994 0.00003 0.00184 -0.00534 -0.00386 -1.47380 D30 0.59909 -0.00003 -0.00037 -0.00389 -0.00446 0.59462 D31 0.55391 -0.00019 0.00945 -0.00788 0.00175 0.55566 D32 2.60612 -0.00024 0.01142 -0.00949 0.00194 2.60805 D33 -1.60804 -0.00031 0.00922 -0.00805 0.00133 -1.60671 D34 -1.29478 0.00015 0.01751 -0.00701 0.01052 -1.28426 D35 0.75743 0.00009 0.01948 -0.00862 0.01070 0.76813 D36 2.82646 0.00003 0.01727 -0.00717 0.01010 2.83656 D37 -0.73040 0.00021 0.00480 0.00698 0.01119 -0.71921 D38 -2.89617 0.00008 0.00290 0.00886 0.01133 -2.88485 D39 1.29867 0.00014 0.00765 0.00596 0.01343 1.31210 D40 -2.89623 0.00008 0.00293 0.00886 0.01136 -2.88488 D41 1.22118 -0.00005 0.00103 0.01074 0.01149 1.23267 D42 -0.86716 0.00001 0.00578 0.00784 0.01359 -0.85357 D43 1.29862 0.00014 0.00766 0.00598 0.01345 1.31207 D44 -0.86715 0.00001 0.00576 0.00785 0.01359 -0.85356 D45 -2.95549 0.00007 0.01051 0.00496 0.01569 -2.93980 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.065010 0.001800 NO RMS Displacement 0.012982 0.001200 NO Predicted change in Energy=-3.705786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.476768 0.000044 0.000020 2 15 0 -1.040565 1.436917 -0.390791 3 1 0 -0.978450 2.196325 -1.572232 4 1 0 -1.255575 2.440972 0.576312 5 15 0 -1.040351 -1.437047 0.390859 6 1 0 -1.255348 -2.441090 -0.576261 7 1 0 -0.978057 -2.196473 1.572278 8 17 0 1.912776 -1.645677 0.210282 9 17 0 1.912489 1.646015 -0.210254 10 6 0 -2.706272 -0.589698 0.496326 11 1 0 -3.534872 -1.280407 0.310470 12 1 0 -2.809913 -0.219113 1.523377 13 6 0 -2.706414 0.589396 -0.496040 14 1 0 -3.535051 1.280023 -0.310045 15 1 0 -2.810190 0.218801 -1.523073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.125943 0.000000 3 H 3.068107 1.405831 0.000000 4 H 3.048155 1.410547 2.180113 0.000000 5 P 2.125944 2.978364 4.130248 3.888412 0.000000 6 H 3.048189 3.888376 4.751236 5.016269 1.410548 7 H 3.068093 4.130263 5.402278 4.751301 1.405830 8 Cl 2.194249 4.311137 5.128111 5.183930 2.965990 9 Cl 2.194250 2.965948 3.242739 3.359654 4.311134 10 C 3.275035 2.769246 3.876367 3.360934 1.872008 11 H 4.222463 3.754622 4.708240 4.372017 2.500727 12 H 3.629176 3.088215 4.332596 3.223190 2.428438 13 C 3.275066 1.872010 2.593505 2.585190 2.769265 14 H 4.222461 2.500719 2.994818 2.707294 3.754633 15 H 3.629292 2.428465 2.695976 3.429620 3.088252 6 7 8 9 10 6 H 0.000000 7 H 2.180125 0.000000 8 Cl 3.359813 3.242734 0.000000 9 Cl 5.183973 5.128098 3.318446 0.000000 10 C 2.585203 2.593477 4.746843 5.179828 0.000000 11 H 2.707343 2.994769 5.460800 6.205550 1.094623 12 H 3.429626 2.695931 5.105204 5.365190 1.096772 13 C 3.360933 3.876367 5.179900 4.746829 1.541121 14 H 4.372025 4.708225 6.205585 5.460733 2.198401 15 H 3.223198 4.332604 5.365371 5.105305 2.177715 11 12 13 14 15 11 H 0.000000 12 H 1.767217 0.000000 13 C 2.198401 2.177715 0.000000 14 H 2.634548 2.476827 1.094623 0.000000 15 H 2.476826 3.077763 1.096771 1.767216 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.498806 -0.000004 -0.000012 2 15 0 -1.018430 1.487319 -0.074181 3 1 0 -0.956245 2.482029 -1.065667 4 1 0 -1.233398 2.261083 1.085441 5 15 0 -1.018409 -1.487351 0.074118 6 1 0 -1.233448 -2.261072 -1.085520 7 1 0 -0.956185 -2.482083 1.065578 8 17 0 1.934709 -1.652678 -0.146916 9 17 0 1.934633 1.652731 0.146952 10 6 0 -2.684279 -0.682115 0.358522 11 1 0 -3.512919 -1.316972 0.029108 12 1 0 -2.787919 -0.539975 1.441095 13 6 0 -2.684329 0.682082 -0.358430 14 1 0 -3.512928 1.316937 -0.028909 15 1 0 -2.788108 0.539943 -1.440989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3305526 0.8852847 0.5474509 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.7153126493 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000001 0.000002 Ang= -0.03 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35195745 A.U. after 13 cycles NFock= 13 Conv=0.37D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003105890 -0.000000693 -0.000001684 2 15 -0.001057804 -0.000628923 0.002038054 3 1 -0.000053168 -0.000109772 -0.000134140 4 1 0.000328541 0.000285384 -0.000236694 5 15 -0.001058374 0.000631915 -0.002035372 6 1 0.000329104 -0.000285559 0.000236637 7 1 -0.000052830 0.000108472 0.000133530 8 17 -0.000773598 -0.000513652 0.000930430 9 17 -0.000772901 0.000513710 -0.000930506 10 6 -0.000093223 0.000393925 0.000119930 11 1 0.000061032 -0.000015865 -0.000065685 12 1 0.000033533 -0.000086064 -0.000048387 13 6 -0.000091373 -0.000394638 -0.000119647 14 1 0.000060741 0.000015455 0.000065720 15 1 0.000034428 0.000086305 0.000047815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105890 RMS 0.000751052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472834 RMS 0.000150177 Search for a local minimum. Step number 10 out of a maximum of 100 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 9 10 DE= -3.32D-04 DEPred=-3.71D-05 R= 8.97D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.2347D+00 1.2495D+00 Trust test= 8.97D+00 RLast= 4.16D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00341 0.01434 0.02329 0.03319 Eigenvalues --- 0.03774 0.03826 0.04859 0.04971 0.05024 Eigenvalues --- 0.05612 0.06021 0.06289 0.07358 0.07498 Eigenvalues --- 0.07727 0.08867 0.08956 0.08995 0.10916 Eigenvalues --- 0.11803 0.12462 0.13135 0.13444 0.15734 Eigenvalues --- 0.17022 0.19349 0.20669 0.20746 0.21077 Eigenvalues --- 0.21201 0.21292 0.22301 0.24351 0.27892 Eigenvalues --- 0.34277 0.34337 0.34529 0.34570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.50722157D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74028 -0.46681 -1.75655 2.22254 -0.73945 Iteration 1 RMS(Cart)= 0.01479381 RMS(Int)= 0.00140914 Iteration 2 RMS(Cart)= 0.00092509 RMS(Int)= 0.00120245 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00120245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01745 -0.00009 -0.00377 0.00104 -0.00400 4.01345 R2 4.01745 -0.00009 -0.00377 0.00104 -0.00400 4.01345 R3 4.14653 -0.00003 0.00014 -0.00047 -0.00033 4.14620 R4 4.14653 -0.00003 0.00015 -0.00047 -0.00032 4.14621 R5 2.65664 0.00005 0.00004 0.00019 0.00023 2.65687 R6 2.66555 -0.00001 0.00020 -0.00010 0.00010 2.66565 R7 3.53759 0.00008 -0.00254 0.00060 -0.00127 3.53631 R8 2.66555 -0.00001 0.00020 -0.00010 0.00010 2.66565 R9 2.65663 0.00005 0.00004 0.00019 0.00023 2.65687 R10 3.53758 0.00008 -0.00254 0.00060 -0.00127 3.53631 R11 2.06854 -0.00003 0.00001 -0.00007 -0.00006 2.06848 R12 2.07260 -0.00008 0.00018 -0.00049 -0.00030 2.07230 R13 2.91230 -0.00032 0.00243 -0.00280 0.00150 2.91380 R14 2.06854 -0.00003 0.00001 -0.00007 -0.00006 2.06848 R15 2.07260 -0.00008 0.00018 -0.00048 -0.00030 2.07230 A1 1.55214 0.00001 -0.00420 -0.00190 -0.00318 1.54896 A2 3.01206 0.00013 0.01376 -0.00145 0.01052 3.02258 A3 1.51315 0.00002 -0.00487 -0.00069 -0.00305 1.51010 A4 1.51318 0.00002 -0.00487 -0.00069 -0.00306 1.51012 A5 3.01203 0.00013 0.01376 -0.00144 0.01052 3.02256 A6 1.71488 -0.00007 0.00916 0.00323 0.00591 1.72079 A7 2.08065 0.00000 0.00462 -0.00378 0.00137 2.08202 A8 2.05314 -0.00008 -0.00705 0.00169 -0.00515 2.04799 A9 1.91714 -0.00003 0.00777 0.00043 0.00633 1.92348 A10 1.77053 -0.00006 -0.00626 0.00144 -0.00511 1.76542 A11 1.80969 -0.00017 0.00156 -0.00368 -0.00087 1.80882 A12 1.79791 0.00038 -0.00073 0.00438 0.00374 1.80165 A13 2.05318 -0.00008 -0.00714 0.00171 -0.00522 2.04796 A14 2.08063 0.00000 0.00468 -0.00380 0.00142 2.08206 A15 1.91712 -0.00002 0.00778 0.00044 0.00635 1.92347 A16 1.77054 -0.00006 -0.00625 0.00142 -0.00511 1.76543 A17 1.79793 0.00038 -0.00077 0.00439 0.00370 1.80163 A18 1.80966 -0.00017 0.00159 -0.00368 -0.00083 1.80883 A19 1.95892 -0.00005 -0.00069 -0.00053 -0.00203 1.95690 A20 1.86481 -0.00002 0.00252 -0.00144 0.00140 1.86620 A21 1.88611 0.00002 0.00197 -0.00138 0.00141 1.88752 A22 1.87619 0.00002 -0.00133 0.00101 -0.00017 1.87602 A23 1.95344 0.00004 -0.00201 0.00169 -0.00042 1.95301 A24 1.92247 -0.00001 -0.00028 0.00054 -0.00011 1.92236 A25 1.88609 0.00002 0.00199 -0.00137 0.00143 1.88752 A26 1.95891 -0.00005 -0.00066 -0.00053 -0.00201 1.95690 A27 1.86484 -0.00002 0.00248 -0.00144 0.00136 1.86620 A28 1.95344 0.00004 -0.00201 0.00169 -0.00042 1.95301 A29 1.92247 -0.00001 -0.00028 0.00055 -0.00011 1.92236 A30 1.87619 0.00002 -0.00133 0.00101 -0.00018 1.87602 D1 -2.26795 0.00027 -0.00744 0.00620 -0.00173 -2.26969 D2 1.86282 0.00044 0.00463 0.00606 0.00981 1.87264 D3 -0.18504 0.00002 0.00447 -0.00119 0.00348 -0.18156 D4 -1.32713 -0.00022 -0.12714 -0.01035 -0.13802 -1.46515 D5 2.80365 -0.00004 -0.11507 -0.01049 -0.12647 2.67718 D6 0.75579 -0.00047 -0.11523 -0.01774 -0.13281 0.62298 D7 0.97839 0.00013 -0.02887 0.00610 -0.02066 0.95773 D8 -1.17402 0.00031 -0.01680 0.00596 -0.00912 -1.18313 D9 3.06131 -0.00012 -0.01696 -0.00129 -0.01546 3.04585 D10 1.86273 0.00045 0.00460 0.00608 0.00980 1.87253 D11 -2.26800 0.00027 -0.00748 0.00620 -0.00177 -2.26977 D12 -0.18515 0.00002 0.00454 -0.00119 0.00354 -0.18161 D13 -1.17412 0.00031 -0.01684 0.00599 -0.00914 -1.18325 D14 0.97834 0.00013 -0.02892 0.00610 -0.02071 0.95763 D15 3.06118 -0.00012 -0.01690 -0.00129 -0.01539 3.04579 D16 2.80344 -0.00004 -0.11505 -0.01048 -0.12644 2.67701 D17 -1.32729 -0.00022 -0.12712 -0.01036 -0.13801 -1.46529 D18 0.75556 -0.00047 -0.11511 -0.01775 -0.13269 0.62287 D19 0.59453 0.00002 -0.01655 0.00429 -0.01267 0.58186 D20 2.75687 0.00005 -0.01818 0.00510 -0.01353 2.74334 D21 -1.47391 0.00003 -0.01858 0.00513 -0.01402 -1.48792 D22 2.83652 -0.00011 -0.00532 -0.00247 -0.00775 2.82877 D23 -1.28433 -0.00008 -0.00695 -0.00166 -0.00861 -1.29293 D24 0.76808 -0.00010 -0.00736 -0.00163 -0.00910 0.75898 D25 -1.60676 -0.00011 -0.01185 -0.00067 -0.01232 -1.61908 D26 0.55558 -0.00008 -0.01348 0.00014 -0.01318 0.54240 D27 2.60799 -0.00010 -0.01389 0.00017 -0.01367 2.59432 D28 2.75699 0.00005 -0.01827 0.00510 -0.01361 2.74337 D29 -1.47380 0.00003 -0.01866 0.00514 -0.01409 -1.48789 D30 0.59462 0.00002 -0.01661 0.00429 -0.01272 0.58190 D31 0.55566 -0.00008 -0.01345 0.00011 -0.01317 0.54248 D32 2.60805 -0.00010 -0.01384 0.00015 -0.01365 2.59440 D33 -1.60671 -0.00011 -0.01179 -0.00070 -0.01229 -1.61899 D34 -1.28426 -0.00008 -0.00693 -0.00167 -0.00859 -1.29286 D35 0.76813 -0.00009 -0.00732 -0.00163 -0.00907 0.75906 D36 2.83656 -0.00011 -0.00527 -0.00249 -0.00771 2.82885 D37 -0.71921 -0.00002 0.02330 -0.00450 0.01773 -0.70148 D38 -2.88485 0.00001 0.02417 -0.00398 0.01954 -2.86530 D39 1.31210 -0.00003 0.02732 -0.00672 0.02011 1.33221 D40 -2.88488 0.00001 0.02421 -0.00399 0.01958 -2.86529 D41 1.23267 0.00004 0.02507 -0.00347 0.02140 1.25407 D42 -0.85357 -0.00001 0.02822 -0.00620 0.02197 -0.83160 D43 1.31207 -0.00003 0.02735 -0.00672 0.02015 1.33222 D44 -0.85356 -0.00001 0.02822 -0.00620 0.02196 -0.83160 D45 -2.93980 -0.00005 0.03137 -0.00894 0.02253 -2.91727 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.079019 0.001800 NO RMS Displacement 0.015564 0.001200 NO Predicted change in Energy=-9.845280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.479105 0.000047 0.000016 2 15 0 -1.039076 1.433307 -0.389256 3 1 0 -0.979121 2.195664 -1.569054 4 1 0 -1.241700 2.441070 0.576742 5 15 0 -1.038866 -1.433413 0.389380 6 1 0 -1.241471 -2.441110 -0.576693 7 1 0 -0.978725 -2.195857 1.569111 8 17 0 1.910084 -1.643958 0.252035 9 17 0 1.909814 1.644283 -0.252069 10 6 0 -2.708903 -0.595161 0.490401 11 1 0 -3.531279 -1.289231 0.290146 12 1 0 -2.824106 -0.236057 1.520125 13 6 0 -2.709025 0.594853 -0.490094 14 1 0 -3.531467 1.288820 -0.289758 15 1 0 -2.824287 0.235732 -1.519805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.123827 0.000000 3 H 3.067432 1.405954 0.000000 4 H 3.041772 1.410601 2.175686 0.000000 5 P 2.123829 2.970581 4.124225 3.884310 0.000000 6 H 3.041747 3.884225 4.749029 5.016582 1.410603 7 H 3.067462 4.124278 5.397549 4.749215 1.405952 8 Cl 2.194075 4.310262 5.138732 5.169781 2.959645 9 Cl 2.194080 2.959609 3.222486 3.354674 4.310265 10 C 3.279962 2.770704 3.875849 3.373254 1.871335 11 H 4.222511 3.752982 4.702619 4.386280 2.498552 12 H 3.643855 3.101425 4.342840 3.249768 2.428852 13 C 3.279966 1.871337 2.592165 2.588378 2.770698 14 H 4.222511 2.498557 2.995569 2.705834 3.752977 15 H 3.643872 2.428848 2.692284 3.429812 3.101413 6 7 8 9 10 6 H 0.000000 7 H 2.175697 0.000000 8 Cl 3.354779 3.222499 0.000000 9 Cl 5.169759 5.138777 3.326657 0.000000 10 C 2.588354 2.592173 4.742556 5.186417 0.000000 11 H 2.705819 2.995539 5.453047 6.205239 1.094594 12 H 3.429816 2.692331 5.099293 5.393176 1.096612 13 C 3.373171 3.875864 5.186443 4.742535 1.541915 14 H 4.386205 4.702644 6.205256 5.453010 2.198782 15 H 3.249654 4.342825 5.393229 5.099302 2.178216 11 12 13 14 15 11 H 0.000000 12 H 1.766951 0.000000 13 C 2.198783 2.178218 0.000000 14 H 2.642467 2.470078 1.094594 0.000000 15 H 2.470076 3.076323 1.096612 1.766950 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.501209 -0.000007 -0.000008 2 15 0 -1.016863 1.484242 -0.055700 3 1 0 -0.956818 2.493254 -1.032938 4 1 0 -1.219452 2.247932 1.112860 5 15 0 -1.016871 -1.484250 0.055676 6 1 0 -1.219511 -2.247829 -1.112950 7 1 0 -0.956821 -2.493341 1.032831 8 17 0 1.932069 -1.658569 -0.125604 9 17 0 1.932036 1.658588 0.125625 10 6 0 -2.686856 -0.690322 0.343294 11 1 0 -3.509271 -1.321207 -0.008491 12 1 0 -2.802068 -0.572940 1.427502 13 6 0 -2.686865 0.690318 -0.343244 14 1 0 -3.509267 1.321205 0.008569 15 1 0 -2.802117 0.572934 -1.427447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3296979 0.8873036 0.5470037 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1023.0565766426 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000734 0.000001 0.000005 Ang= -0.08 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35211064 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002418406 0.000000707 0.000002054 2 15 -0.000609228 0.000527417 0.001397990 3 1 -0.000110090 -0.000310534 -0.000244574 4 1 0.000074083 0.000061751 -0.000035371 5 15 -0.000609767 -0.000526439 -0.001401428 6 1 0.000074321 -0.000063048 0.000036694 7 1 -0.000109620 0.000310560 0.000244923 8 17 -0.000429849 -0.000391696 0.000682501 9 17 -0.000429598 0.000391233 -0.000683091 10 6 -0.000324663 0.000724360 -0.000248649 11 1 -0.000016608 0.000045922 -0.000010550 12 1 0.000207052 -0.000122965 0.000017421 13 6 -0.000324834 -0.000724500 0.000248891 14 1 -0.000016489 -0.000045749 0.000010603 15 1 0.000206883 0.000122982 -0.000017415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418406 RMS 0.000568382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579319 RMS 0.000143327 Search for a local minimum. Step number 11 out of a maximum of 100 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 10 11 DE= -1.53D-04 DEPred=-9.85D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.2347D+00 1.0128D+00 Trust test= 1.56D+00 RLast= 3.38D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00311 0.01440 0.02215 0.03583 Eigenvalues --- 0.03771 0.03801 0.04818 0.04936 0.05011 Eigenvalues --- 0.05633 0.06273 0.06370 0.07394 0.07513 Eigenvalues --- 0.07601 0.08979 0.09038 0.09097 0.10974 Eigenvalues --- 0.11831 0.12462 0.13141 0.13428 0.16891 Eigenvalues --- 0.17116 0.19428 0.20654 0.20765 0.21077 Eigenvalues --- 0.21206 0.21292 0.22268 0.24042 0.27923 Eigenvalues --- 0.34277 0.34302 0.34529 0.34561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.71931473D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90557 -0.77523 -0.31838 0.97341 -0.78537 Iteration 1 RMS(Cart)= 0.01073434 RMS(Int)= 0.00046878 Iteration 2 RMS(Cart)= 0.00034770 RMS(Int)= 0.00042570 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00042570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01345 0.00041 0.00203 0.00299 0.00481 4.01826 R2 4.01345 0.00041 0.00202 0.00299 0.00481 4.01826 R3 4.14620 0.00009 0.00062 -0.00037 0.00025 4.14645 R4 4.14621 0.00009 0.00062 -0.00037 0.00025 4.14646 R5 2.65687 0.00003 0.00002 0.00011 0.00013 2.65700 R6 2.66565 0.00001 0.00024 -0.00003 0.00021 2.66586 R7 3.53631 0.00024 -0.00041 -0.00042 -0.00067 3.53564 R8 2.66565 0.00001 0.00024 -0.00003 0.00021 2.66587 R9 2.65687 0.00003 0.00002 0.00012 0.00013 2.65700 R10 3.53631 0.00024 -0.00041 -0.00042 -0.00067 3.53564 R11 2.06848 -0.00001 -0.00008 0.00001 -0.00007 2.06842 R12 2.07230 -0.00005 -0.00054 0.00021 -0.00033 2.07196 R13 2.91380 -0.00058 0.00095 -0.00353 -0.00236 2.91143 R14 2.06848 -0.00001 -0.00008 0.00001 -0.00006 2.06842 R15 2.07230 -0.00005 -0.00054 0.00021 -0.00033 2.07196 A1 1.54896 -0.00007 -0.00587 -0.00162 -0.00670 1.54226 A2 3.02258 -0.00001 0.00728 -0.00175 0.00328 3.02586 A3 1.51010 0.00004 -0.00334 -0.00103 -0.00374 1.50636 A4 1.51012 0.00004 -0.00334 -0.00103 -0.00376 1.50637 A5 3.02256 -0.00001 0.00729 -0.00175 0.00329 3.02585 A6 1.72079 -0.00001 0.00966 0.00364 0.01176 1.73255 A7 2.08202 -0.00001 0.00267 -0.00286 0.00000 2.08202 A8 2.04799 0.00001 -0.00727 0.00363 -0.00364 2.04435 A9 1.92348 -0.00007 0.00562 0.00017 0.00497 1.92845 A10 1.76542 0.00009 -0.00132 0.00104 -0.00031 1.76511 A11 1.80882 -0.00014 0.00138 -0.00407 -0.00251 1.80631 A12 1.80165 0.00013 -0.00074 0.00190 0.00145 1.80311 A13 2.04796 0.00001 -0.00730 0.00364 -0.00365 2.04431 A14 2.08206 -0.00001 0.00268 -0.00288 0.00000 2.08206 A15 1.92347 -0.00007 0.00563 0.00017 0.00498 1.92845 A16 1.76543 0.00009 -0.00133 0.00104 -0.00032 1.76511 A17 1.80163 0.00013 -0.00076 0.00192 0.00145 1.80308 A18 1.80883 -0.00014 0.00140 -0.00407 -0.00249 1.80634 A19 1.95690 -0.00007 -0.00253 0.00216 -0.00037 1.95652 A20 1.86620 -0.00010 0.00208 -0.00342 -0.00131 1.86490 A21 1.88752 0.00010 -0.00130 0.00026 -0.00111 1.88641 A22 1.87602 0.00004 0.00126 -0.00042 0.00082 1.87684 A23 1.95301 -0.00002 0.00023 0.00060 0.00089 1.95391 A24 1.92236 0.00003 0.00045 0.00063 0.00103 1.92339 A25 1.88752 0.00010 -0.00128 0.00026 -0.00110 1.88643 A26 1.95690 -0.00007 -0.00252 0.00215 -0.00037 1.95653 A27 1.86620 -0.00010 0.00206 -0.00341 -0.00132 1.86488 A28 1.95301 -0.00002 0.00023 0.00060 0.00089 1.95390 A29 1.92236 0.00003 0.00045 0.00063 0.00103 1.92339 A30 1.87602 0.00004 0.00126 -0.00042 0.00082 1.87684 D1 -2.26969 0.00031 -0.00846 0.00744 -0.00083 -2.27052 D2 1.87264 0.00017 -0.00183 0.00504 0.00326 1.87590 D3 -0.18156 0.00004 0.00003 -0.00010 -0.00001 -0.18157 D4 -1.46515 -0.00003 -0.15824 -0.00922 -0.16739 -1.63254 D5 2.67718 -0.00016 -0.15161 -0.01162 -0.16330 2.51388 D6 0.62298 -0.00029 -0.14975 -0.01676 -0.16657 0.45641 D7 0.95773 0.00028 -0.02483 0.00733 -0.01767 0.94006 D8 -1.18313 0.00015 -0.01821 0.00492 -0.01358 -1.19672 D9 3.04585 0.00002 -0.01634 -0.00021 -0.01685 3.02900 D10 1.87253 0.00017 -0.00186 0.00506 0.00326 1.87579 D11 -2.26977 0.00031 -0.00850 0.00745 -0.00086 -2.27063 D12 -0.18161 0.00004 0.00004 -0.00010 0.00000 -0.18161 D13 -1.18325 0.00015 -0.01823 0.00495 -0.01358 -1.19683 D14 0.95763 0.00028 -0.02486 0.00734 -0.01769 0.93994 D15 3.04579 0.00002 -0.01633 -0.00021 -0.01684 3.02895 D16 2.67701 -0.00016 -0.15156 -0.01161 -0.16323 2.51378 D17 -1.46529 -0.00003 -0.15820 -0.00921 -0.16735 -1.63264 D18 0.62287 -0.00029 -0.14966 -0.01677 -0.16649 0.45638 D19 0.58186 0.00004 -0.00120 0.00099 -0.00032 0.58154 D20 2.74334 0.00004 -0.00356 0.00337 -0.00022 2.74313 D21 -1.48792 -0.00001 -0.00217 0.00195 -0.00024 -1.48817 D22 2.82877 -0.00011 0.00624 -0.00513 0.00101 2.82978 D23 -1.29293 -0.00011 0.00388 -0.00274 0.00112 -1.29182 D24 0.75898 -0.00016 0.00527 -0.00417 0.00109 0.76008 D25 -1.61908 -0.00002 0.00513 -0.00466 0.00036 -1.61873 D26 0.54240 -0.00002 0.00277 -0.00228 0.00046 0.54286 D27 2.59432 -0.00006 0.00415 -0.00370 0.00044 2.59475 D28 2.74337 0.00004 -0.00358 0.00338 -0.00023 2.74314 D29 -1.48789 -0.00001 -0.00219 0.00196 -0.00025 -1.48815 D30 0.58190 0.00004 -0.00121 0.00099 -0.00033 0.58157 D31 0.54248 -0.00002 0.00278 -0.00230 0.00046 0.54294 D32 2.59440 -0.00006 0.00417 -0.00372 0.00044 2.59484 D33 -1.61899 -0.00002 0.00515 -0.00468 0.00036 -1.61863 D34 -1.29286 -0.00011 0.00390 -0.00276 0.00112 -1.29173 D35 0.75906 -0.00016 0.00530 -0.00418 0.00111 0.76017 D36 2.82885 -0.00011 0.00627 -0.00514 0.00103 2.82988 D37 -0.70148 -0.00008 0.00387 -0.00123 0.00264 -0.69884 D38 -2.86530 -0.00006 0.00784 -0.00455 0.00329 -2.86201 D39 1.33221 -0.00012 0.00583 -0.00483 0.00099 1.33320 D40 -2.86529 -0.00006 0.00786 -0.00455 0.00330 -2.86199 D41 1.25407 -0.00003 0.01183 -0.00787 0.00395 1.25803 D42 -0.83160 -0.00010 0.00982 -0.00815 0.00165 -0.82994 D43 1.33222 -0.00012 0.00585 -0.00483 0.00100 1.33322 D44 -0.83160 -0.00010 0.00982 -0.00815 0.00165 -0.82995 D45 -2.91727 -0.00016 0.00781 -0.00843 -0.00065 -2.91792 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.066252 0.001800 NO RMS Displacement 0.010868 0.001200 NO Predicted change in Energy=-7.367064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485870 0.000052 0.000018 2 15 0 -1.039105 1.430971 -0.385188 3 1 0 -0.982106 2.196892 -1.562904 4 1 0 -1.237666 2.436378 0.584267 5 15 0 -1.038893 -1.431064 0.385323 6 1 0 -1.237433 -2.436396 -0.584217 7 1 0 -0.981693 -2.197100 1.562954 8 17 0 1.907120 -1.646818 0.287086 9 17 0 1.906871 1.647131 -0.287128 10 6 0 -2.710024 -0.596036 0.488354 11 1 0 -3.530895 -1.291122 0.285656 12 1 0 -2.824843 -0.240886 1.519304 13 6 0 -2.710141 0.595726 -0.488041 14 1 0 -3.531088 1.290703 -0.285276 15 1 0 -2.825001 0.240559 -1.518980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.126372 0.000000 3 H 3.069818 1.406023 0.000000 4 H 3.040988 1.410714 2.175547 0.000000 5 P 2.126372 2.963938 4.118359 3.877654 0.000000 6 H 3.040951 3.877560 4.742402 5.010916 1.410715 7 H 3.069852 4.118428 5.392417 4.742622 1.406022 8 Cl 2.194207 4.313349 5.152107 5.162411 2.955536 9 Cl 2.194212 2.955523 3.205625 3.357135 4.313351 10 C 3.287481 2.768357 3.872184 3.372324 1.870980 11 H 4.228844 3.750845 4.698909 4.386607 2.497918 12 H 3.650630 3.100170 4.340328 3.249794 2.427356 13 C 3.287478 1.870982 2.589434 2.589599 2.768341 14 H 4.228844 2.497927 2.991792 2.707113 3.750834 15 H 3.650625 2.427342 2.688016 3.430000 3.100142 6 7 8 9 10 6 H 0.000000 7 H 2.175548 0.000000 8 Cl 3.357204 3.205603 0.000000 9 Cl 5.162374 5.152157 3.343624 0.000000 10 C 2.589567 2.589459 4.739480 5.191232 0.000000 11 H 2.707084 2.991775 5.449636 6.207312 1.094560 12 H 3.430005 2.688100 5.087876 5.405268 1.096436 13 C 3.372222 3.872207 5.191235 4.739475 1.540664 14 H 4.386512 4.698951 6.207313 5.449628 2.198280 15 H 3.249653 4.340309 5.405279 5.087880 2.177729 11 12 13 14 15 11 H 0.000000 12 H 1.767312 0.000000 13 C 2.198281 2.177730 0.000000 14 H 2.644198 2.470031 1.094560 0.000000 15 H 2.470030 3.076192 1.096436 1.767311 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.507294 -0.000004 -0.000005 2 15 0 -1.017569 1.481459 -0.039005 3 1 0 -0.960476 2.502156 -1.004311 4 1 0 -1.216096 2.231554 1.139153 5 15 0 -1.017581 -1.481454 0.038987 6 1 0 -1.216156 -2.231426 -1.139243 7 1 0 -0.960476 -2.502251 1.004186 8 17 0 1.928421 -1.668382 -0.107042 9 17 0 1.928419 1.668380 0.107058 10 6 0 -2.688658 -0.693733 0.334899 11 1 0 -3.509571 -1.321857 -0.025136 12 1 0 -2.803490 -0.590193 1.420378 13 6 0 -2.688659 0.693737 -0.334855 14 1 0 -3.509565 1.321863 0.025188 15 1 0 -2.803506 0.590196 -1.420333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3251904 0.8886454 0.5460716 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.6719631256 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000371 0.000000 0.000002 Ang= -0.04 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35220925 A.U. after 13 cycles NFock= 13 Conv=0.19D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000137016 0.000000964 0.000002394 2 15 0.000139220 0.000949618 0.000737266 3 1 -0.000093255 -0.000278962 -0.000179929 4 1 -0.000005948 -0.000030075 -0.000009193 5 15 0.000138726 -0.000950478 -0.000741240 6 1 -0.000005753 0.000029159 0.000010317 7 1 -0.000093283 0.000280020 0.000180689 8 17 0.000016034 -0.000030837 0.000382954 9 17 0.000015651 0.000030316 -0.000383615 10 6 -0.000195130 0.000351212 -0.000344580 11 1 -0.000051194 0.000036363 0.000043640 12 1 0.000122685 -0.000073204 0.000098115 13 6 -0.000195997 -0.000351043 0.000344567 14 1 -0.000050924 -0.000036067 -0.000043627 15 1 0.000122153 0.000073013 -0.000097757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950478 RMS 0.000302745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329887 RMS 0.000130576 Search for a local minimum. Step number 12 out of a maximum of 100 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 11 12 DE= -9.86D-05 DEPred=-7.37D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.2347D+00 1.2254D+00 Trust test= 1.34D+00 RLast= 4.08D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00308 0.01447 0.02089 0.03770 Eigenvalues --- 0.03789 0.04046 0.04916 0.05012 0.05439 Eigenvalues --- 0.05644 0.06264 0.06602 0.07502 0.07539 Eigenvalues --- 0.07690 0.09035 0.09115 0.09127 0.11134 Eigenvalues --- 0.11839 0.12462 0.13148 0.13425 0.16692 Eigenvalues --- 0.18619 0.19741 0.20509 0.21019 0.21077 Eigenvalues --- 0.21203 0.21292 0.22349 0.23568 0.27907 Eigenvalues --- 0.34277 0.34319 0.34529 0.34561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.84473721D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18147 0.86569 -1.59709 0.74880 -0.19887 Iteration 1 RMS(Cart)= 0.01065845 RMS(Int)= 0.00089401 Iteration 2 RMS(Cart)= 0.00075562 RMS(Int)= 0.00073251 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00073250 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01826 0.00020 0.00258 -0.00001 0.00196 4.02022 R2 4.01826 0.00020 0.00258 -0.00001 0.00196 4.02022 R3 4.14645 0.00008 0.00122 -0.00015 0.00108 4.14753 R4 4.14646 0.00008 0.00123 -0.00016 0.00107 4.14753 R5 2.65700 0.00000 0.00032 -0.00035 -0.00003 2.65697 R6 2.66586 -0.00003 0.00036 -0.00049 -0.00012 2.66574 R7 3.53564 0.00026 0.00163 -0.00019 0.00169 3.53734 R8 2.66587 -0.00003 0.00037 -0.00049 -0.00012 2.66574 R9 2.65700 0.00000 0.00033 -0.00035 -0.00003 2.65697 R10 3.53564 0.00026 0.00163 -0.00018 0.00169 3.53733 R11 2.06842 0.00001 -0.00023 0.00024 0.00001 2.06843 R12 2.07196 0.00006 -0.00054 0.00045 -0.00009 2.07187 R13 2.91143 -0.00020 -0.00062 -0.00024 0.00021 2.91165 R14 2.06842 0.00001 -0.00023 0.00024 0.00001 2.06843 R15 2.07196 0.00006 -0.00054 0.00044 -0.00009 2.07187 A1 1.54226 0.00026 -0.00121 0.00214 0.00244 1.54471 A2 3.02586 0.00033 0.00975 0.00301 0.01127 3.03713 A3 1.50636 -0.00001 -0.00108 -0.00051 -0.00022 1.50614 A4 1.50637 -0.00001 -0.00109 -0.00051 -0.00024 1.50613 A5 3.02585 0.00033 0.00976 0.00301 0.01129 3.03714 A6 1.73255 -0.00027 0.00078 -0.00147 -0.00388 1.72867 A7 2.08202 0.00008 0.00061 -0.00024 0.00061 2.08263 A8 2.04435 0.00004 -0.00402 0.00253 -0.00121 2.04314 A9 1.92845 -0.00027 0.00148 -0.00148 -0.00114 1.92731 A10 1.76511 0.00006 -0.00014 0.00146 0.00118 1.76629 A11 1.80631 -0.00006 -0.00142 -0.00189 -0.00237 1.80394 A12 1.80311 0.00016 0.00409 -0.00078 0.00327 1.80638 A13 2.04431 0.00004 -0.00404 0.00255 -0.00121 2.04310 A14 2.08206 0.00008 0.00062 -0.00025 0.00061 2.08267 A15 1.92845 -0.00027 0.00149 -0.00149 -0.00113 1.92732 A16 1.76511 0.00006 -0.00015 0.00146 0.00117 1.76628 A17 1.80308 0.00016 0.00408 -0.00076 0.00327 1.80635 A18 1.80634 -0.00006 -0.00141 -0.00189 -0.00236 1.80398 A19 1.95652 -0.00009 -0.00234 0.00234 -0.00020 1.95632 A20 1.86490 -0.00007 0.00003 -0.00380 -0.00373 1.86116 A21 1.88641 0.00015 0.00103 0.00172 0.00303 1.88944 A22 1.87684 0.00002 0.00153 -0.00158 -0.00001 1.87683 A23 1.95391 0.00001 -0.00058 0.00069 -0.00002 1.95389 A24 1.92339 -0.00004 0.00037 0.00038 0.00073 1.92412 A25 1.88643 0.00015 0.00104 0.00171 0.00303 1.88946 A26 1.95653 -0.00009 -0.00233 0.00234 -0.00020 1.95633 A27 1.86488 -0.00007 0.00001 -0.00378 -0.00374 1.86114 A28 1.95390 0.00001 -0.00058 0.00070 -0.00002 1.95389 A29 1.92339 -0.00004 0.00038 0.00037 0.00073 1.92412 A30 1.87684 0.00002 0.00154 -0.00158 -0.00001 1.87682 D1 -2.27052 0.00030 0.00149 0.00514 0.00617 -2.26435 D2 1.87590 0.00009 0.00503 0.00068 0.00501 1.88090 D3 -0.18157 0.00006 0.00131 0.00110 0.00241 -0.17916 D4 -1.63254 0.00010 -0.10730 -0.00632 -0.11392 -1.74646 D5 2.51388 -0.00012 -0.10377 -0.01077 -0.11508 2.39879 D6 0.45641 -0.00015 -0.10748 -0.01035 -0.11768 0.33873 D7 0.94006 0.00009 -0.01498 0.00228 -0.01106 0.92900 D8 -1.19672 -0.00013 -0.01144 -0.00218 -0.01222 -1.20894 D9 3.02900 -0.00016 -0.01516 -0.00176 -0.01482 3.01419 D10 1.87579 0.00009 0.00502 0.00069 0.00502 1.88080 D11 -2.27063 0.00030 0.00146 0.00516 0.00617 -2.26446 D12 -0.18161 0.00005 0.00133 0.00109 0.00242 -0.17919 D13 -1.19683 -0.00013 -0.01144 -0.00216 -0.01220 -1.20904 D14 0.93994 0.00009 -0.01500 0.00231 -0.01106 0.92888 D15 3.02895 -0.00016 -0.01513 -0.00176 -0.01480 3.01415 D16 2.51378 -0.00012 -0.10373 -0.01077 -0.11503 2.39874 D17 -1.63264 0.00010 -0.10729 -0.00630 -0.11389 -1.74653 D18 0.45638 -0.00015 -0.10742 -0.01037 -0.11763 0.33875 D19 0.58154 -0.00005 -0.00396 -0.00315 -0.00715 0.57438 D20 2.74313 0.00001 -0.00552 0.00051 -0.00516 2.73797 D21 -1.48817 -0.00005 -0.00495 -0.00245 -0.00758 -1.49575 D22 2.82978 -0.00015 -0.00321 -0.00561 -0.00868 2.82110 D23 -1.29182 -0.00009 -0.00477 -0.00196 -0.00668 -1.29850 D24 0.76008 -0.00015 -0.00421 -0.00492 -0.00911 0.75097 D25 -1.61873 -0.00005 -0.00248 -0.00487 -0.00713 -1.62585 D26 0.54286 0.00001 -0.00404 -0.00122 -0.00513 0.53773 D27 2.59475 -0.00005 -0.00348 -0.00418 -0.00756 2.58720 D28 2.74314 0.00002 -0.00555 0.00052 -0.00517 2.73797 D29 -1.48815 -0.00005 -0.00497 -0.00244 -0.00759 -1.49574 D30 0.58157 -0.00005 -0.00397 -0.00314 -0.00716 0.57440 D31 0.54294 0.00001 -0.00405 -0.00123 -0.00514 0.53780 D32 2.59484 -0.00005 -0.00347 -0.00419 -0.00757 2.58728 D33 -1.61863 -0.00005 -0.00247 -0.00489 -0.00714 -1.62577 D34 -1.29173 -0.00009 -0.00477 -0.00198 -0.00669 -1.29842 D35 0.76017 -0.00015 -0.00419 -0.00494 -0.00911 0.75106 D36 2.82988 -0.00015 -0.00319 -0.00563 -0.00868 2.82120 D37 -0.69884 -0.00008 0.00502 0.00267 0.00736 -0.69148 D38 -2.86201 -0.00008 0.00762 -0.00197 0.00548 -2.85653 D39 1.33320 -0.00009 0.00582 -0.00068 0.00502 1.33822 D40 -2.86199 -0.00008 0.00764 -0.00198 0.00549 -2.85650 D41 1.25803 -0.00009 0.01024 -0.00661 0.00361 1.26163 D42 -0.82994 -0.00009 0.00844 -0.00532 0.00315 -0.82680 D43 1.33322 -0.00009 0.00583 -0.00069 0.00502 1.33824 D44 -0.82995 -0.00009 0.00844 -0.00532 0.00315 -0.82680 D45 -2.91792 -0.00010 0.00664 -0.00403 0.00268 -2.91524 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.061481 0.001800 NO RMS Displacement 0.011266 0.001200 NO Predicted change in Energy=-3.061195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.484740 0.000058 0.000018 2 15 0 -1.039169 1.434403 -0.382384 3 1 0 -0.985672 2.198233 -1.561604 4 1 0 -1.231412 2.440635 0.587395 5 15 0 -1.038953 -1.434487 0.382525 6 1 0 -1.231167 -2.440650 -0.587333 7 1 0 -0.985243 -2.198434 1.561659 8 17 0 1.909587 -1.638453 0.319607 9 17 0 1.909362 1.638748 -0.319662 10 6 0 -2.711454 -0.599955 0.483623 11 1 0 -3.531253 -1.294328 0.274216 12 1 0 -2.827613 -0.253908 1.517461 13 6 0 -2.711569 0.599644 -0.483309 14 1 0 -3.531450 1.293903 -0.273846 15 1 0 -2.827757 0.253579 -1.517139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.127411 0.000000 3 H 3.071279 1.406008 0.000000 4 H 3.040824 1.410649 2.176543 0.000000 5 P 2.127409 2.969110 4.120574 3.885303 0.000000 6 H 3.040785 3.885216 4.746442 5.020651 1.410651 7 H 3.071309 4.120645 5.393093 4.746657 1.406008 8 Cl 2.194776 4.316294 5.161554 5.155244 2.956256 9 Cl 2.194778 2.956269 3.199479 3.366041 4.316295 10 C 3.287787 2.772204 3.871838 3.383265 1.871876 11 H 4.228335 3.753342 4.695551 4.397420 2.498586 12 H 3.652234 3.107786 4.345847 3.267024 2.425108 13 C 3.287781 1.871879 2.587842 2.593554 2.772183 14 H 4.228336 2.498597 2.992844 2.710518 3.753329 15 H 3.652215 2.425090 2.678979 3.429372 3.107750 6 7 8 9 10 6 H 0.000000 7 H 2.176537 0.000000 8 Cl 3.366066 3.199423 0.000000 9 Cl 5.155197 5.161596 3.338969 0.000000 10 C 2.593521 2.587876 4.739134 5.197018 0.000000 11 H 2.710482 2.992839 5.451900 6.209341 1.094566 12 H 3.429379 2.679079 5.078669 5.421817 1.096387 13 C 3.383164 3.871865 5.197002 4.739148 1.540777 14 H 4.397324 4.695601 6.209330 5.451922 2.198375 15 H 3.266881 4.345829 5.421794 5.078674 2.178324 11 12 13 14 15 11 H 0.000000 12 H 1.767269 0.000000 13 C 2.198375 2.178325 0.000000 14 H 2.645621 2.469795 1.094566 0.000000 15 H 2.469793 3.076742 1.096388 1.767268 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.505871 0.000000 -0.000002 2 15 0 -1.017925 1.484402 -0.021831 3 1 0 -0.964330 2.512268 -0.979681 4 1 0 -1.210135 2.224357 1.163687 5 15 0 -1.017935 -1.484387 0.021820 6 1 0 -1.210182 -2.224227 -1.163766 7 1 0 -0.964322 -2.512354 0.979561 8 17 0 1.930593 -1.667131 -0.088790 9 17 0 1.930618 1.667112 0.088799 10 6 0 -2.690382 -0.699430 0.322959 11 1 0 -3.510221 -1.321892 -0.049169 12 1 0 -2.806557 -0.615405 1.409931 13 6 0 -2.690378 0.699436 -0.322926 14 1 0 -3.510219 1.321900 0.049197 15 1 0 -2.806550 0.615410 -1.409899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3252191 0.8882384 0.5452845 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2900533956 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000675 0.000000 0.000001 Ang= -0.08 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35225395 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000410793 0.000000758 0.000002186 2 15 0.000113740 0.000204469 0.000503298 3 1 -0.000094275 -0.000176845 -0.000087616 4 1 -0.000063010 -0.000036166 -0.000020824 5 15 0.000113469 -0.000206450 -0.000506983 6 1 -0.000062876 0.000035612 0.000021622 7 1 -0.000094760 0.000178474 0.000088585 8 17 -0.000163295 -0.000038566 0.000176482 9 17 -0.000164052 0.000038306 -0.000177105 10 6 0.000082056 0.000213030 -0.000410254 11 1 -0.000077745 0.000080561 0.000038255 12 1 -0.000001649 0.000039719 0.000076923 13 6 0.000081272 -0.000212557 0.000410079 14 1 -0.000077331 -0.000080275 -0.000038152 15 1 -0.000002338 -0.000040070 -0.000076496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506983 RMS 0.000182545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469543 RMS 0.000074106 Search for a local minimum. Step number 13 out of a maximum of 100 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 12 13 DE= -4.47D-05 DEPred=-3.06D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.2347D+00 8.6305D-01 Trust test= 1.46D+00 RLast= 2.88D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00319 0.01445 0.01984 0.03763 Eigenvalues --- 0.03775 0.04076 0.04923 0.05009 0.05253 Eigenvalues --- 0.05685 0.06266 0.06866 0.07530 0.07617 Eigenvalues --- 0.08205 0.09031 0.09120 0.09155 0.11238 Eigenvalues --- 0.11852 0.12462 0.13146 0.13370 0.16595 Eigenvalues --- 0.19037 0.20179 0.20402 0.21077 0.21201 Eigenvalues --- 0.21292 0.21662 0.22377 0.23599 0.28276 Eigenvalues --- 0.34277 0.34321 0.34529 0.34561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.82580662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25356 0.12819 -0.57389 0.22632 -0.03418 Iteration 1 RMS(Cart)= 0.00420021 RMS(Int)= 0.00015389 Iteration 2 RMS(Cart)= 0.00005247 RMS(Int)= 0.00014991 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02022 -0.00004 0.00282 -0.00127 0.00142 4.02165 R2 4.02022 -0.00004 0.00282 -0.00127 0.00142 4.02165 R3 4.14753 -0.00005 0.00033 -0.00038 -0.00006 4.14747 R4 4.14753 -0.00005 0.00032 -0.00039 -0.00006 4.14747 R5 2.65697 -0.00003 -0.00001 -0.00010 -0.00011 2.65686 R6 2.66574 -0.00003 0.00002 -0.00016 -0.00013 2.66561 R7 3.53734 0.00000 0.00019 -0.00011 0.00014 3.53748 R8 2.66574 -0.00003 0.00002 -0.00016 -0.00013 2.66561 R9 2.65697 -0.00003 -0.00001 -0.00010 -0.00011 2.65686 R10 3.53733 0.00000 0.00018 -0.00011 0.00014 3.53748 R11 2.06843 0.00000 0.00000 -0.00001 -0.00001 2.06842 R12 2.07187 0.00009 -0.00008 0.00034 0.00027 2.07214 R13 2.91165 -0.00047 -0.00106 -0.00137 -0.00225 2.90940 R14 2.06843 0.00000 0.00000 -0.00001 -0.00001 2.06842 R15 2.07187 0.00009 -0.00008 0.00034 0.00027 2.07214 A1 1.54471 -0.00005 -0.00167 0.00043 -0.00092 1.54379 A2 3.03713 -0.00008 0.00214 0.00017 0.00163 3.03876 A3 1.50614 -0.00003 -0.00114 -0.00027 -0.00114 1.50500 A4 1.50613 -0.00003 -0.00115 -0.00027 -0.00114 1.50499 A5 3.03714 -0.00008 0.00215 0.00017 0.00164 3.03877 A6 1.72867 0.00010 0.00310 0.00010 0.00254 1.73120 A7 2.08263 0.00000 0.00005 -0.00049 -0.00037 2.08226 A8 2.04314 0.00007 -0.00095 0.00124 0.00033 2.04347 A9 1.92731 -0.00001 0.00078 -0.00031 0.00025 1.92756 A10 1.76629 0.00005 0.00091 0.00041 0.00129 1.76758 A11 1.80394 -0.00008 -0.00129 -0.00116 -0.00232 1.80162 A12 1.80638 -0.00005 0.00048 0.00016 0.00069 1.80706 A13 2.04310 0.00007 -0.00095 0.00125 0.00035 2.04345 A14 2.08267 0.00000 0.00005 -0.00050 -0.00039 2.08228 A15 1.92732 -0.00002 0.00078 -0.00031 0.00025 1.92757 A16 1.76628 0.00005 0.00090 0.00042 0.00129 1.76758 A17 1.80635 -0.00005 0.00048 0.00017 0.00070 1.80704 A18 1.80398 -0.00008 -0.00128 -0.00117 -0.00233 1.80165 A19 1.95632 0.00003 0.00023 0.00102 0.00119 1.95750 A20 1.86116 0.00001 -0.00158 0.00048 -0.00109 1.86008 A21 1.88944 0.00003 -0.00005 0.00017 0.00020 1.88965 A22 1.87683 -0.00001 0.00026 -0.00054 -0.00026 1.87656 A23 1.95389 -0.00004 0.00048 -0.00032 0.00015 1.95404 A24 1.92412 -0.00003 0.00057 -0.00081 -0.00027 1.92384 A25 1.88946 0.00003 -0.00005 0.00017 0.00020 1.88966 A26 1.95633 0.00003 0.00023 0.00102 0.00118 1.95751 A27 1.86114 0.00002 -0.00158 0.00049 -0.00108 1.86006 A28 1.95389 -0.00004 0.00048 -0.00032 0.00015 1.95404 A29 1.92412 -0.00003 0.00057 -0.00081 -0.00027 1.92384 A30 1.87682 -0.00001 0.00026 -0.00054 -0.00026 1.87656 D1 -2.26435 0.00014 0.00101 0.00235 0.00333 -2.26101 D2 1.88090 -0.00001 0.00053 0.00097 0.00143 1.88233 D3 -0.17916 0.00002 -0.00005 0.00014 0.00010 -0.17906 D4 -1.74646 0.00005 -0.07231 0.00266 -0.06967 -1.81612 D5 2.39879 -0.00010 -0.07279 0.00129 -0.07157 2.32722 D6 0.33873 -0.00007 -0.07337 0.00045 -0.07290 0.26583 D7 0.92900 0.00017 -0.00657 0.00229 -0.00413 0.92487 D8 -1.20894 0.00002 -0.00705 0.00092 -0.00603 -1.21497 D9 3.01419 0.00005 -0.00763 0.00008 -0.00737 3.00682 D10 1.88080 -0.00001 0.00053 0.00098 0.00145 1.88225 D11 -2.26446 0.00014 0.00100 0.00237 0.00336 -2.26111 D12 -0.17919 0.00002 -0.00006 0.00013 0.00009 -0.17910 D13 -1.20904 0.00002 -0.00704 0.00093 -0.00602 -1.21505 D14 0.92888 0.00017 -0.00657 0.00232 -0.00411 0.92477 D15 3.01415 0.00005 -0.00763 0.00008 -0.00737 3.00678 D16 2.39874 -0.00010 -0.07276 0.00129 -0.07154 2.32720 D17 -1.74653 0.00005 -0.07229 0.00268 -0.06963 -1.81616 D18 0.33875 -0.00007 -0.07334 0.00044 -0.07290 0.26585 D19 0.57438 0.00003 0.00035 -0.00018 0.00013 0.57451 D20 2.73797 0.00002 0.00107 0.00022 0.00126 2.73923 D21 -1.49575 0.00004 0.00055 0.00042 0.00093 -1.49482 D22 2.82110 -0.00003 0.00002 -0.00174 -0.00172 2.81938 D23 -1.29850 -0.00004 0.00074 -0.00134 -0.00059 -1.29909 D24 0.75097 -0.00003 0.00022 -0.00113 -0.00093 0.75004 D25 -1.62585 -0.00002 0.00074 -0.00161 -0.00085 -1.62670 D26 0.53773 -0.00003 0.00147 -0.00121 0.00028 0.53801 D27 2.58720 -0.00001 0.00094 -0.00100 -0.00005 2.58714 D28 2.73797 0.00002 0.00108 0.00023 0.00127 2.73924 D29 -1.49574 0.00004 0.00055 0.00043 0.00094 -1.49480 D30 0.57440 0.00003 0.00035 -0.00018 0.00014 0.57454 D31 0.53780 -0.00003 0.00146 -0.00121 0.00027 0.53807 D32 2.58728 -0.00001 0.00094 -0.00101 -0.00007 2.58721 D33 -1.62577 -0.00002 0.00073 -0.00162 -0.00087 -1.62664 D34 -1.29842 -0.00004 0.00074 -0.00135 -0.00061 -1.29903 D35 0.75106 -0.00003 0.00022 -0.00115 -0.00095 0.75011 D36 2.82120 -0.00003 0.00002 -0.00176 -0.00175 2.81945 D37 -0.69148 -0.00003 -0.00015 0.00014 -0.00008 -0.69156 D38 -2.85653 -0.00006 -0.00072 -0.00106 -0.00182 -2.85835 D39 1.33822 -0.00001 -0.00176 0.00038 -0.00140 1.33682 D40 -2.85650 -0.00006 -0.00072 -0.00107 -0.00183 -2.85834 D41 1.26163 -0.00010 -0.00129 -0.00226 -0.00358 1.25806 D42 -0.82680 -0.00004 -0.00233 -0.00083 -0.00316 -0.82996 D43 1.33824 -0.00001 -0.00176 0.00037 -0.00141 1.33683 D44 -0.82680 -0.00004 -0.00233 -0.00083 -0.00316 -0.82996 D45 -2.91524 0.00001 -0.00336 0.00061 -0.00274 -2.91798 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.025424 0.001800 NO RMS Displacement 0.004218 0.001200 NO Predicted change in Energy=-1.029295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.486154 0.000059 0.000016 2 15 0 -1.038977 1.434946 -0.379662 3 1 0 -0.987709 2.197878 -1.559491 4 1 0 -1.230693 2.440456 0.590868 5 15 0 -1.038759 -1.435033 0.379792 6 1 0 -1.230444 -2.440497 -0.590794 7 1 0 -0.987278 -2.198051 1.559555 8 17 0 1.908862 -1.637590 0.333061 9 17 0 1.908638 1.637882 -0.333111 10 6 0 -2.711192 -0.600352 0.482176 11 1 0 -3.532009 -1.293523 0.272808 12 1 0 -2.825969 -0.255720 1.516792 13 6 0 -2.711311 0.600041 -0.481871 14 1 0 -3.532203 1.293103 -0.272435 15 1 0 -2.826132 0.255392 -1.516477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.128164 0.000000 3 H 3.071603 1.405948 0.000000 4 H 3.041745 1.410580 2.177598 0.000000 5 P 2.128163 2.968763 4.118430 3.885976 0.000000 6 H 3.041723 3.885910 4.744662 5.021955 1.410581 7 H 3.071620 4.118484 5.390050 4.744824 1.405947 8 Cl 2.194746 4.317199 5.165529 5.153032 2.954942 9 Cl 2.194744 2.954959 3.194750 3.369460 4.317197 10 C 3.288767 2.771553 3.868965 3.383816 1.871952 11 H 4.230060 3.753062 4.692618 4.397707 2.499553 12 H 3.651875 3.106161 4.343140 3.266743 2.424390 13 C 3.288765 1.871955 2.585566 2.594249 2.771537 14 H 4.230058 2.499559 2.991585 2.712685 3.753051 15 H 3.651875 2.424381 2.674865 3.429408 3.106136 6 7 8 9 10 6 H 0.000000 7 H 2.177593 0.000000 8 Cl 3.369482 3.194688 0.000000 9 Cl 5.153001 5.165550 3.342530 0.000000 10 C 2.594227 2.585588 4.737403 5.197809 0.000000 11 H 2.712667 2.991579 5.452072 6.209744 1.094561 12 H 3.429413 2.674933 5.072417 5.424424 1.096529 13 C 3.383741 3.868983 5.197798 4.737422 1.539588 14 H 4.397638 4.692653 6.209733 5.452092 2.197424 15 H 3.266639 4.343126 5.424421 5.072444 2.177183 11 12 13 14 15 11 H 0.000000 12 H 1.767209 0.000000 13 C 2.197424 2.177184 0.000000 14 H 2.643469 2.469606 1.094561 0.000000 15 H 2.469604 3.076030 1.096530 1.767207 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.507080 0.000003 -0.000002 2 15 0 -1.017940 1.484318 -0.014321 3 1 0 -0.966578 2.514514 -0.969699 4 1 0 -1.209623 2.219602 1.174103 5 15 0 -1.017945 -1.484307 0.014304 6 1 0 -1.209662 -2.219503 -1.174170 7 1 0 -0.966558 -2.514578 0.969599 8 17 0 1.929665 -1.669316 -0.080858 9 17 0 1.929687 1.669299 0.080868 10 6 0 -2.690324 -0.700489 0.319232 11 1 0 -3.511181 -1.320607 -0.054545 12 1 0 -2.805116 -0.621495 1.406872 13 6 0 -2.690327 0.700490 -0.319196 14 1 0 -3.511180 1.320608 0.054591 15 1 0 -2.805135 0.621494 -1.406833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3240239 0.8887954 0.5450870 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2155158613 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000000 -0.000001 Ang= -0.02 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35226544 A.U. after 12 cycles NFock= 12 Conv=0.25D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000104349 -0.000000180 0.000001348 2 15 0.000102758 0.000053091 0.000153825 3 1 -0.000030340 -0.000053505 -0.000021421 4 1 -0.000033562 -0.000015784 -0.000014677 5 15 0.000102744 -0.000054328 -0.000155902 6 1 -0.000033370 0.000015492 0.000015126 7 1 -0.000030795 0.000054575 0.000022139 8 17 -0.000039446 0.000017304 0.000056687 9 17 -0.000039912 -0.000017093 -0.000057239 10 6 0.000089961 -0.000009582 -0.000069752 11 1 -0.000031024 0.000003943 0.000029806 12 1 -0.000005462 -0.000021911 0.000036627 13 6 0.000089502 0.000010047 0.000069591 14 1 -0.000030837 -0.000003765 -0.000029744 15 1 -0.000005867 0.000021698 -0.000036415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155902 RMS 0.000056018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094159 RMS 0.000026139 Search for a local minimum. Step number 14 out of a maximum of 100 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 12 13 14 DE= -1.15D-05 DEPred=-1.03D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 2.2347D+00 5.2756D-01 Trust test= 1.12D+00 RLast= 1.76D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00319 0.01445 0.01929 0.03761 Eigenvalues --- 0.03770 0.04090 0.04926 0.05011 0.05156 Eigenvalues --- 0.05696 0.06265 0.06959 0.07532 0.07645 Eigenvalues --- 0.08348 0.09032 0.09096 0.09171 0.11372 Eigenvalues --- 0.11854 0.12462 0.13147 0.13402 0.16583 Eigenvalues --- 0.19115 0.20327 0.20541 0.21077 0.21203 Eigenvalues --- 0.21292 0.22242 0.22305 0.23970 0.28453 Eigenvalues --- 0.34277 0.34284 0.34529 0.34565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.43930084D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38791 -0.29477 -0.18656 0.14943 -0.05600 Iteration 1 RMS(Cart)= 0.00222598 RMS(Int)= 0.00009064 Iteration 2 RMS(Cart)= 0.00002294 RMS(Int)= 0.00008915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02165 -0.00009 0.00006 -0.00040 -0.00041 4.02124 R2 4.02165 -0.00009 0.00006 -0.00040 -0.00040 4.02124 R3 4.14747 -0.00003 0.00004 -0.00006 -0.00003 4.14744 R4 4.14747 -0.00003 0.00003 -0.00006 -0.00003 4.14744 R5 2.65686 -0.00001 -0.00005 -0.00001 -0.00005 2.65680 R6 2.66561 -0.00002 -0.00008 -0.00001 -0.00009 2.66552 R7 3.53748 -0.00005 0.00020 -0.00038 -0.00016 3.53733 R8 2.66561 -0.00002 -0.00008 -0.00001 -0.00009 2.66553 R9 2.65686 -0.00001 -0.00005 -0.00001 -0.00005 2.65680 R10 3.53748 -0.00005 0.00020 -0.00038 -0.00015 3.53732 R11 2.06842 0.00001 0.00000 0.00005 0.00005 2.06847 R12 2.07214 0.00003 0.00011 0.00001 0.00012 2.07226 R13 2.90940 0.00001 -0.00055 0.00037 -0.00005 2.90935 R14 2.06842 0.00001 0.00000 0.00005 0.00005 2.06847 R15 2.07214 0.00003 0.00011 0.00001 0.00012 2.07226 A1 1.54379 0.00006 0.00032 0.00016 0.00062 1.54441 A2 3.03876 0.00003 0.00197 0.00000 0.00183 3.04059 A3 1.50500 -0.00003 -0.00028 -0.00019 -0.00033 1.50467 A4 1.50499 -0.00003 -0.00028 -0.00019 -0.00033 1.50466 A5 3.03877 0.00003 0.00197 0.00000 0.00183 3.04060 A6 1.73120 0.00001 -0.00015 0.00022 -0.00025 1.73095 A7 2.08226 0.00002 -0.00001 0.00001 0.00002 2.08228 A8 2.04347 0.00003 0.00007 0.00027 0.00036 2.04384 A9 1.92756 -0.00004 -0.00012 -0.00012 -0.00035 1.92722 A10 1.76758 0.00001 0.00035 0.00013 0.00046 1.76805 A11 1.80162 -0.00002 -0.00093 -0.00011 -0.00093 1.80069 A12 1.80706 0.00000 0.00064 -0.00025 0.00037 1.80744 A13 2.04345 0.00003 0.00007 0.00027 0.00038 2.04382 A14 2.08228 0.00002 -0.00002 0.00001 0.00001 2.08229 A15 1.92757 -0.00004 -0.00012 -0.00012 -0.00035 1.92722 A16 1.76758 0.00001 0.00036 0.00013 0.00047 1.76805 A17 1.80704 0.00000 0.00065 -0.00024 0.00038 1.80743 A18 1.80165 -0.00002 -0.00094 -0.00011 -0.00094 1.80071 A19 1.95750 0.00000 0.00036 0.00001 0.00035 1.95785 A20 1.86008 0.00000 -0.00057 -0.00017 -0.00073 1.85935 A21 1.88965 0.00001 0.00054 -0.00012 0.00045 1.89009 A22 1.87656 -0.00002 -0.00019 -0.00022 -0.00041 1.87615 A23 1.95404 0.00001 -0.00005 0.00015 0.00009 1.95413 A24 1.92384 0.00000 -0.00014 0.00035 0.00022 1.92406 A25 1.88966 0.00001 0.00054 -0.00012 0.00044 1.89010 A26 1.95751 0.00000 0.00036 0.00000 0.00034 1.95785 A27 1.86006 0.00000 -0.00057 -0.00017 -0.00072 1.85934 A28 1.95404 0.00001 -0.00005 0.00015 0.00009 1.95413 A29 1.92384 0.00000 -0.00014 0.00035 0.00022 1.92406 A30 1.87656 -0.00002 -0.00019 -0.00022 -0.00041 1.87615 D1 -2.26101 0.00005 0.00185 0.00010 0.00188 -2.25913 D2 1.88233 -0.00001 0.00127 -0.00037 0.00080 1.88313 D3 -0.17906 0.00000 0.00046 -0.00013 0.00032 -0.17874 D4 -1.81612 0.00003 -0.02973 -0.00066 -0.03043 -1.84656 D5 2.32722 -0.00003 -0.03031 -0.00113 -0.03151 2.29571 D6 0.26583 -0.00002 -0.03112 -0.00090 -0.03199 0.23384 D7 0.92487 0.00003 -0.00214 0.00003 -0.00188 0.92299 D8 -1.21497 -0.00003 -0.00272 -0.00044 -0.00295 -1.21793 D9 3.00682 -0.00001 -0.00353 -0.00020 -0.00343 3.00339 D10 1.88225 -0.00001 0.00127 -0.00036 0.00082 1.88307 D11 -2.26111 0.00005 0.00186 0.00012 0.00190 -2.25920 D12 -0.17910 0.00000 0.00046 -0.00013 0.00032 -0.17878 D13 -1.21505 -0.00003 -0.00271 -0.00043 -0.00294 -1.21799 D14 0.92477 0.00003 -0.00213 0.00005 -0.00185 0.92292 D15 3.00678 -0.00001 -0.00353 -0.00020 -0.00343 3.00335 D16 2.32720 -0.00003 -0.03030 -0.00113 -0.03150 2.29570 D17 -1.81616 0.00003 -0.02971 -0.00065 -0.03041 -1.84657 D18 0.26585 -0.00002 -0.03111 -0.00091 -0.03199 0.23386 D19 0.57451 0.00000 -0.00130 0.00032 -0.00098 0.57354 D20 2.73923 0.00001 -0.00073 0.00043 -0.00032 2.73891 D21 -1.49482 -0.00001 -0.00111 0.00006 -0.00108 -1.49590 D22 2.81938 -0.00002 -0.00201 0.00020 -0.00178 2.81760 D23 -1.29909 0.00000 -0.00144 0.00030 -0.00113 -1.30022 D24 0.75004 -0.00002 -0.00182 -0.00007 -0.00188 0.74816 D25 -1.62670 -0.00002 -0.00172 0.00022 -0.00146 -1.62817 D26 0.53801 0.00000 -0.00115 0.00033 -0.00080 0.53721 D27 2.58714 -0.00003 -0.00153 -0.00004 -0.00156 2.58559 D28 2.73924 0.00001 -0.00073 0.00043 -0.00032 2.73893 D29 -1.49480 -0.00001 -0.00111 0.00006 -0.00107 -1.49587 D30 0.57454 0.00000 -0.00130 0.00032 -0.00098 0.57356 D31 0.53807 0.00000 -0.00116 0.00032 -0.00082 0.53725 D32 2.58721 -0.00003 -0.00154 -0.00005 -0.00157 2.58564 D33 -1.62664 -0.00002 -0.00172 0.00021 -0.00148 -1.62811 D34 -1.29903 0.00000 -0.00145 0.00029 -0.00114 -1.30017 D35 0.75011 -0.00002 -0.00183 -0.00008 -0.00190 0.74821 D36 2.81945 -0.00002 -0.00201 0.00018 -0.00180 2.81765 D37 -0.69156 -0.00002 0.00140 -0.00043 0.00092 -0.69064 D38 -2.85835 -0.00002 0.00059 -0.00045 0.00011 -2.85824 D39 1.33682 -0.00001 0.00096 -0.00051 0.00043 1.33725 D40 -2.85834 -0.00002 0.00059 -0.00046 0.00011 -2.85823 D41 1.25806 -0.00003 -0.00022 -0.00048 -0.00070 1.25736 D42 -0.82996 -0.00002 0.00014 -0.00053 -0.00039 -0.83035 D43 1.33683 -0.00001 0.00095 -0.00051 0.00042 1.33725 D44 -0.82996 -0.00002 0.00014 -0.00053 -0.00039 -0.83035 D45 -2.91798 0.00000 0.00051 -0.00059 -0.00007 -2.91805 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012785 0.001800 NO RMS Displacement 0.002240 0.001200 NO Predicted change in Energy=-1.343872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485693 0.000057 0.000014 2 15 0 -1.038820 1.435549 -0.378650 3 1 0 -0.988487 2.197760 -1.558952 4 1 0 -1.230015 2.441129 0.591846 5 15 0 -1.038602 -1.435641 0.378775 6 1 0 -1.229763 -2.441194 -0.591757 7 1 0 -0.988061 -2.197910 1.559030 8 17 0 1.908603 -1.636008 0.339822 9 17 0 1.908374 1.636300 -0.339876 10 6 0 -2.710992 -0.601071 0.481254 11 1 0 -3.532012 -1.293814 0.271131 12 1 0 -2.825725 -0.258209 1.516530 13 6 0 -2.711113 0.600760 -0.480957 14 1 0 -3.532203 1.293398 -0.270759 15 1 0 -2.825900 0.257883 -1.516221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.127949 0.000000 3 H 3.071397 1.405920 0.000000 4 H 3.041834 1.410535 2.177956 0.000000 5 P 2.127949 2.969415 4.118119 3.887337 0.000000 6 H 3.041823 3.887289 4.744847 5.023743 1.410535 7 H 3.071407 4.118155 5.389223 4.744963 1.405919 8 Cl 2.194732 4.317171 5.166842 5.151455 2.954265 9 Cl 2.194729 2.954277 3.192677 3.371252 4.317169 10 C 3.288121 2.771897 3.868193 3.385336 1.871870 11 H 4.229606 3.753351 4.691461 4.399074 2.499759 12 H 3.651303 3.107017 4.343480 3.269214 2.423766 13 C 3.288122 1.871872 2.584555 2.594516 2.771888 14 H 4.229603 2.499761 2.991288 2.713198 3.753345 15 H 3.651314 2.423762 2.672272 3.428901 3.107003 6 7 8 9 10 6 H 0.000000 7 H 2.177955 0.000000 8 Cl 3.371276 3.192627 0.000000 9 Cl 5.151437 5.166851 3.342154 0.000000 10 C 2.594503 2.584567 4.736217 5.197944 0.000000 11 H 2.713192 2.991281 5.451799 6.209404 1.094586 12 H 3.428906 2.672313 5.069205 5.426519 1.096592 13 C 3.385286 3.868205 5.197941 4.736233 1.539560 14 H 4.399028 4.691483 6.209396 5.451810 2.197481 15 H 3.269144 4.343471 5.426531 5.069238 2.177364 11 12 13 14 15 11 H 0.000000 12 H 1.767013 0.000000 13 C 2.197481 2.177364 0.000000 14 H 2.643352 2.470019 1.094586 0.000000 15 H 2.470017 3.076350 1.096592 1.767013 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506748 0.000003 -0.000003 2 15 0 -1.017656 1.484673 -0.010531 3 1 0 -0.967231 2.515997 -0.964701 4 1 0 -1.208819 2.217904 1.179191 5 15 0 -1.017657 -1.484667 0.010513 6 1 0 -1.208849 -2.217835 -1.179244 7 1 0 -0.967209 -2.516043 0.964625 8 17 0 1.929537 -1.669311 -0.076902 9 17 0 1.929549 1.669301 0.076912 10 6 0 -2.689995 -0.701529 0.316909 11 1 0 -3.511054 -1.320377 -0.058603 12 1 0 -2.804742 -0.626362 1.404887 13 6 0 -2.690002 0.701526 -0.316874 14 1 0 -3.511053 1.320373 0.058654 15 1 0 -2.804774 0.626357 -1.404850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3239520 0.8891566 0.5451045 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2726387984 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 0.000000 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=81119809. 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) = -3192.35226704 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000008582 -0.000000529 0.000000792 2 15 0.000032262 -0.000030234 0.000038061 3 1 -0.000006806 -0.000005963 0.000002857 4 1 -0.000009378 -0.000004831 -0.000004551 5 15 0.000032172 0.000029915 -0.000039131 6 1 -0.000009205 0.000004584 0.000004867 7 1 -0.000007114 0.000006508 -0.000002463 8 17 -0.000019531 -0.000003945 0.000010041 9 17 -0.000019743 0.000004294 -0.000010478 10 6 0.000028809 -0.000005638 -0.000031875 11 1 -0.000009728 0.000002824 0.000004236 12 1 -0.000010955 0.000012412 -0.000007012 13 6 0.000028623 0.000005896 0.000031740 14 1 -0.000009673 -0.000002790 -0.000004199 15 1 -0.000011153 -0.000012504 0.000007115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039131 RMS 0.000017022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041655 RMS 0.000010369 Search for a local minimum. Step number 15 out of a maximum of 100 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 12 13 14 15 DE= -1.60D-06 DEPred=-1.34D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.2347D+00 2.3209D-01 Trust test= 1.19D+00 RLast= 7.74D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00318 0.01445 0.02001 0.03760 Eigenvalues --- 0.03768 0.04093 0.04929 0.05011 0.05260 Eigenvalues --- 0.05691 0.06265 0.06980 0.07536 0.07674 Eigenvalues --- 0.08431 0.09012 0.09028 0.09177 0.11375 Eigenvalues --- 0.11856 0.12462 0.13146 0.13358 0.16149 Eigenvalues --- 0.19137 0.20334 0.20368 0.21077 0.21197 Eigenvalues --- 0.21292 0.22156 0.22609 0.23686 0.28540 Eigenvalues --- 0.34277 0.34285 0.34529 0.34555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.39857545D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19289 -0.14129 -0.09899 0.05483 -0.00744 Iteration 1 RMS(Cart)= 0.00033901 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02124 -0.00004 -0.00006 -0.00017 -0.00022 4.02102 R2 4.02124 -0.00004 -0.00006 -0.00017 -0.00022 4.02102 R3 4.14744 -0.00001 -0.00006 0.00005 -0.00001 4.14744 R4 4.14744 -0.00001 -0.00006 0.00005 -0.00001 4.14743 R5 2.65680 -0.00001 -0.00001 -0.00001 -0.00002 2.65678 R6 2.66552 -0.00001 -0.00002 -0.00001 -0.00003 2.66550 R7 3.53733 -0.00001 -0.00011 0.00003 -0.00008 3.53725 R8 2.66553 -0.00001 -0.00002 -0.00001 -0.00003 2.66550 R9 2.65680 -0.00001 -0.00001 -0.00001 -0.00002 2.65678 R10 3.53732 -0.00001 -0.00011 0.00003 -0.00008 3.53725 R11 2.06847 0.00000 0.00001 0.00001 0.00002 2.06849 R12 2.07226 0.00000 0.00004 -0.00003 0.00001 2.07227 R13 2.90935 -0.00004 -0.00015 -0.00003 -0.00021 2.90913 R14 2.06847 0.00000 0.00001 0.00001 0.00002 2.06849 R15 2.07226 0.00000 0.00004 -0.00003 0.00001 2.07227 A1 1.54441 0.00000 -0.00009 0.00006 -0.00006 1.54435 A2 3.04059 -0.00002 -0.00007 0.00006 -0.00001 3.04059 A3 1.50467 -0.00001 -0.00014 -0.00002 -0.00019 1.50448 A4 1.50466 -0.00001 -0.00014 -0.00002 -0.00018 1.50447 A5 3.04060 -0.00002 -0.00007 0.00006 -0.00001 3.04059 A6 1.73095 0.00003 0.00035 -0.00002 0.00039 1.73135 A7 2.08228 0.00000 -0.00005 0.00004 -0.00001 2.08227 A8 2.04384 0.00001 0.00012 -0.00002 0.00009 2.04392 A9 1.92722 0.00000 0.00004 0.00000 0.00006 1.92727 A10 1.76805 0.00000 0.00010 -0.00003 0.00007 1.76812 A11 1.80069 -0.00001 -0.00021 0.00003 -0.00020 1.80049 A12 1.80744 -0.00001 -0.00004 -0.00002 -0.00005 1.80739 A13 2.04382 0.00001 0.00012 -0.00002 0.00009 2.04392 A14 2.08229 0.00000 -0.00005 0.00004 -0.00001 2.08228 A15 1.92722 0.00000 0.00004 0.00000 0.00006 1.92727 A16 1.76805 0.00000 0.00010 -0.00003 0.00008 1.76812 A17 1.80743 -0.00001 -0.00003 -0.00002 -0.00005 1.80738 A18 1.80071 -0.00001 -0.00021 0.00002 -0.00021 1.80050 A19 1.95785 0.00001 0.00013 0.00001 0.00015 1.95800 A20 1.85935 0.00001 -0.00003 0.00010 0.00007 1.85941 A21 1.89009 0.00000 -0.00005 0.00002 -0.00004 1.89005 A22 1.87615 0.00000 -0.00009 0.00001 -0.00008 1.87607 A23 1.95413 0.00000 0.00003 0.00002 0.00006 1.95418 A24 1.92406 -0.00001 0.00000 -0.00015 -0.00015 1.92391 A25 1.89010 0.00000 -0.00006 0.00001 -0.00005 1.89005 A26 1.95785 0.00001 0.00013 0.00001 0.00015 1.95800 A27 1.85934 0.00001 -0.00003 0.00010 0.00007 1.85941 A28 1.95413 0.00000 0.00003 0.00002 0.00006 1.95418 A29 1.92406 -0.00001 0.00000 -0.00015 -0.00015 1.92391 A30 1.87615 0.00000 -0.00009 0.00001 -0.00008 1.87607 D1 -2.25913 0.00000 0.00024 -0.00004 0.00021 -2.25892 D2 1.88313 0.00000 0.00002 -0.00002 0.00002 1.88316 D3 -0.17874 0.00000 -0.00005 0.00003 -0.00002 -0.17875 D4 -1.84656 0.00000 -0.00531 -0.00051 -0.00581 -1.85236 D5 2.29571 -0.00001 -0.00553 -0.00048 -0.00600 2.28971 D6 0.23384 0.00000 -0.00559 -0.00044 -0.00604 0.22780 D7 0.92299 0.00001 -0.00018 -0.00011 -0.00034 0.92265 D8 -1.21793 0.00000 -0.00040 -0.00008 -0.00053 -1.21846 D9 3.00339 0.00001 -0.00047 -0.00004 -0.00057 3.00282 D10 1.88307 0.00000 0.00002 -0.00001 0.00003 1.88310 D11 -2.25920 0.00001 0.00024 -0.00003 0.00023 -2.25897 D12 -0.17878 0.00000 -0.00005 0.00003 -0.00001 -0.17879 D13 -1.21799 0.00000 -0.00040 -0.00007 -0.00052 -1.21851 D14 0.92292 0.00001 -0.00018 -0.00010 -0.00032 0.92260 D15 3.00335 0.00001 -0.00047 -0.00003 -0.00057 3.00278 D16 2.29570 -0.00001 -0.00553 -0.00048 -0.00600 2.28971 D17 -1.84657 0.00000 -0.00531 -0.00050 -0.00580 -1.85237 D18 0.23386 0.00000 -0.00560 -0.00044 -0.00604 0.22782 D19 0.57354 0.00000 0.00015 -0.00010 0.00006 0.57359 D20 2.73891 0.00000 0.00025 -0.00005 0.00020 2.73910 D21 -1.49590 0.00001 0.00020 0.00002 0.00022 -1.49567 D22 2.81760 0.00000 -0.00001 -0.00003 -0.00005 2.81755 D23 -1.30022 0.00000 0.00008 0.00002 0.00009 -1.30013 D24 0.74816 0.00001 0.00003 0.00009 0.00012 0.74828 D25 -1.62817 -0.00001 0.00001 -0.00005 -0.00005 -1.62821 D26 0.53721 0.00000 0.00011 -0.00001 0.00009 0.53730 D27 2.58559 0.00000 0.00006 0.00006 0.00012 2.58571 D28 2.73893 0.00000 0.00025 -0.00005 0.00020 2.73913 D29 -1.49587 0.00001 0.00020 0.00002 0.00022 -1.49565 D30 0.57356 0.00000 0.00016 -0.00010 0.00006 0.57362 D31 0.53725 0.00000 0.00010 -0.00002 0.00008 0.53733 D32 2.58564 0.00000 0.00005 0.00006 0.00011 2.58575 D33 -1.62811 -0.00001 0.00001 -0.00006 -0.00006 -1.62817 D34 -1.30017 0.00000 0.00007 0.00001 0.00008 -1.30009 D35 0.74821 0.00001 0.00002 0.00008 0.00011 0.74832 D36 2.81765 0.00000 -0.00002 -0.00003 -0.00006 2.81759 D37 -0.69064 0.00000 -0.00016 0.00013 -0.00002 -0.69066 D38 -2.85824 0.00000 -0.00031 0.00009 -0.00021 -2.85845 D39 1.33725 0.00001 -0.00022 0.00017 -0.00005 1.33720 D40 -2.85823 0.00000 -0.00031 0.00009 -0.00022 -2.85845 D41 1.25736 -0.00001 -0.00046 0.00005 -0.00041 1.25695 D42 -0.83035 0.00000 -0.00037 0.00013 -0.00024 -0.83059 D43 1.33725 0.00001 -0.00022 0.00017 -0.00005 1.33720 D44 -0.83035 0.00000 -0.00037 0.00013 -0.00024 -0.83059 D45 -2.91805 0.00001 -0.00029 0.00021 -0.00008 -2.91813 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001914 0.001800 NO RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-6.817566D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485746 0.000055 0.000012 2 15 0 -1.038729 1.435481 -0.378395 3 1 0 -0.988566 2.197683 -1.558694 4 1 0 -1.230017 2.440957 0.592167 5 15 0 -1.038512 -1.435576 0.378518 6 1 0 -1.229764 -2.441038 -0.592067 7 1 0 -0.988144 -2.197818 1.558782 8 17 0 1.908327 -1.636081 0.340829 9 17 0 1.908092 1.636375 -0.340889 10 6 0 -2.710884 -0.601077 0.481152 11 1 0 -3.532016 -1.293734 0.271134 12 1 0 -2.825583 -0.258161 1.516418 13 6 0 -2.711006 0.600768 -0.480860 14 1 0 -3.532206 1.293320 -0.270763 15 1 0 -2.825762 0.257836 -1.516115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.127831 0.000000 3 H 3.071275 1.405907 0.000000 4 H 3.041792 1.410519 2.178001 0.000000 5 P 2.127831 2.969156 4.117749 3.887137 0.000000 6 H 3.041787 3.887100 4.744499 5.023573 1.410520 7 H 3.071281 4.117776 5.388793 4.744585 1.405906 8 Cl 2.194729 4.317050 5.167003 5.151177 2.953893 9 Cl 2.194727 2.953899 3.191980 3.371302 4.317048 10 C 3.288054 2.771731 3.867869 3.385154 1.871830 11 H 4.229635 3.753263 4.691205 4.398884 2.499843 12 H 3.651173 3.106700 4.343054 3.268840 2.423787 13 C 3.288057 1.871832 2.584311 2.594420 2.771725 14 H 4.229633 2.499844 2.991111 2.713262 3.753259 15 H 3.651189 2.423786 2.672098 3.428888 3.106693 6 7 8 9 10 6 H 0.000000 7 H 2.178001 0.000000 8 Cl 3.371329 3.191943 0.000000 9 Cl 5.151167 5.167008 3.342711 0.000000 10 C 2.594411 2.584318 4.735824 5.197777 0.000000 11 H 2.713262 2.991102 5.451550 6.209259 1.094596 12 H 3.428892 2.672123 5.068587 5.426467 1.096596 13 C 3.385118 3.867877 5.197778 4.735835 1.539448 14 H 4.398853 4.691219 6.209254 5.451554 2.197428 15 H 3.268791 4.343048 5.426487 5.068619 2.177156 11 12 13 14 15 11 H 0.000000 12 H 1.766973 0.000000 13 C 2.197428 2.177156 0.000000 14 H 2.643200 2.469905 1.094596 0.000000 15 H 2.469904 3.076120 1.096596 1.766972 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506836 0.000002 -0.000003 2 15 0 -1.017532 1.484546 -0.009975 3 1 0 -0.967275 2.516069 -0.963918 4 1 0 -1.208788 2.217399 1.179946 5 15 0 -1.017531 -1.484543 0.009958 6 1 0 -1.208814 -2.217349 -1.179989 7 1 0 -0.967256 -2.516104 0.963859 8 17 0 1.929296 -1.669614 -0.076307 9 17 0 1.929301 1.669610 0.076317 10 6 0 -2.689851 -0.701581 0.316656 11 1 0 -3.511022 -1.320289 -0.058869 12 1 0 -2.804565 -0.626597 1.404655 13 6 0 -2.689859 0.701577 -0.316625 14 1 0 -3.511021 1.320285 0.058920 15 1 0 -2.804601 0.626592 -1.404621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238312 0.8893269 0.5451345 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3062420985 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_631GD_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81119809. 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.