Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5508. 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\NEWOPTIMISE_DPE_TD_321G.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- DPE_OPTIMISE_TD_NICL4_321G -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni 0. 0. 0. P 0. 0. 2.2 H 1.27279 0. 2.65 H -0.6364 1.10227 2.65 P 1.03744 -1.79609 -0.73333 H 1.03742 -1.7961 -2.08333 H 2.31023 -1.79584 -0.28335 Cl -2.01761 -0.00039 -0.71333 Cl 1.00847 1.7475 -0.71333 C -0.57594 -1.97418 2.0095 H -0.19642 -2.52553 2.8443 H -1.62488 -2.15896 1.90718 C -0.10224 -2.79413 0.67052 H -1.01452 -3.13405 0.22658 H 0.3853 -3.61369 1.15582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 estimate D2E/DX2 ! ! R2 R(1,5) 2.2 estimate D2E/DX2 ! ! R3 R(1,8) 2.14 estimate D2E/DX2 ! ! R4 R(1,9) 2.14 estimate D2E/DX2 ! ! R5 R(2,3) 1.35 estimate D2E/DX2 ! ! R6 R(2,4) 1.35 estimate D2E/DX2 ! ! R7 R(2,10) 2.0653 estimate D2E/DX2 ! ! R8 R(5,6) 1.35 estimate D2E/DX2 ! ! R9 R(5,7) 1.35 estimate D2E/DX2 ! ! R10 R(5,13) 2.0654 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.64 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4713 estimate D2E/DX2 ! ! A4 A(5,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 84.7077 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,10) 107.0775 estimate D2E/DX2 ! ! A12 A(4,2,10) 132.8255 estimate D2E/DX2 ! ! A13 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A15 A(1,5,13) 84.7057 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A17 A(6,5,13) 132.8203 estimate D2E/DX2 ! ! A18 A(7,5,13) 107.0841 estimate D2E/DX2 ! ! A19 A(2,10,11) 108.7644 estimate D2E/DX2 ! ! A20 A(2,10,12) 116.569 estimate D2E/DX2 ! ! A21 A(2,10,13) 118.208 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 106.0758 estimate D2E/DX2 ! ! A24 A(12,10,13) 96.8196 estimate D2E/DX2 ! ! A25 A(5,13,10) 118.2124 estimate D2E/DX2 ! ! A26 A(5,13,14) 109.9972 estimate D2E/DX2 ! ! A27 A(5,13,15) 115.2765 estimate D2E/DX2 ! ! A28 A(10,13,14) 104.5551 estimate D2E/DX2 ! ! A29 A(10,13,15) 98.2937 estimate D2E/DX2 ! ! A30 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 59.9889 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 179.9889 estimate D2E/DX2 ! ! D3 D(5,1,2,10) -46.275 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 179.9889 estimate D2E/DX2 ! ! D5 D(8,1,2,4) -60.0111 estimate D2E/DX2 ! ! D6 D(8,1,2,10) 73.725 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -60.0111 estimate D2E/DX2 ! ! D8 D(9,1,2,4) 59.9889 estimate D2E/DX2 ! ! D9 D(9,1,2,10) -166.2749 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 179.9993 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -60.0007 estimate D2E/DX2 ! ! D12 D(2,1,5,13) 46.2694 estimate D2E/DX2 ! ! D13 D(8,1,5,6) 59.9993 estimate D2E/DX2 ! ! D14 D(8,1,5,7) 179.9993 estimate D2E/DX2 ! ! D15 D(8,1,5,13) -73.7306 estimate D2E/DX2 ! ! D16 D(9,1,5,6) -60.0007 estimate D2E/DX2 ! ! D17 D(9,1,5,7) 59.9993 estimate D2E/DX2 ! ! D18 D(9,1,5,13) 166.2695 estimate D2E/DX2 ! ! D19 D(1,2,10,11) 149.2015 estimate D2E/DX2 ! ! D20 D(1,2,10,12) -86.4998 estimate D2E/DX2 ! ! D21 D(1,2,10,13) 28.2647 estimate D2E/DX2 ! ! D22 D(3,2,10,11) 40.4331 estimate D2E/DX2 ! ! D23 D(3,2,10,12) 164.7318 estimate D2E/DX2 ! ! D24 D(3,2,10,13) -80.5037 estimate D2E/DX2 ! ! D25 D(4,2,10,11) -99.0473 estimate D2E/DX2 ! ! D26 D(4,2,10,12) 25.2515 estimate D2E/DX2 ! ! D27 D(4,2,10,13) 140.0159 estimate D2E/DX2 ! ! D28 D(1,5,13,10) -28.252 estimate D2E/DX2 ! ! D29 D(1,5,13,14) 91.6633 estimate D2E/DX2 ! ! D30 D(1,5,13,15) -143.9958 estimate D2E/DX2 ! ! D31 D(6,5,13,10) -139.9999 estimate D2E/DX2 ! ! D32 D(6,5,13,14) -20.0847 estimate D2E/DX2 ! ! D33 D(6,5,13,15) 104.2563 estimate D2E/DX2 ! ! D34 D(7,5,13,10) 80.5159 estimate D2E/DX2 ! ! D35 D(7,5,13,14) -159.5689 estimate D2E/DX2 ! ! D36 D(7,5,13,15) -35.2279 estimate D2E/DX2 ! ! D37 D(2,10,13,5) -0.0097 estimate D2E/DX2 ! ! D38 D(2,10,13,14) -122.7094 estimate D2E/DX2 ! ! D39 D(2,10,13,15) 124.5925 estimate D2E/DX2 ! ! D40 D(11,10,13,5) -122.3167 estimate D2E/DX2 ! ! D41 D(11,10,13,14) 114.9835 estimate D2E/DX2 ! ! D42 D(11,10,13,15) 2.2855 estimate D2E/DX2 ! ! D43 D(12,10,13,5) 125.112 estimate D2E/DX2 ! ! D44 D(12,10,13,14) 2.4122 estimate D2E/DX2 ! ! D45 D(12,10,13,15) -110.2858 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 0.000000 0.000000 0.000000 2 15 0 0.000000 0.000000 2.200000 3 1 0 1.272792 0.000000 2.650000 4 1 0 -0.636396 1.102270 2.650000 5 15 0 1.037438 -1.796092 -0.733333 6 1 0 1.037424 -1.796100 -2.083333 7 1 0 2.310235 -1.795837 -0.283346 8 17 0 -2.017611 -0.000391 -0.713333 9 17 0 1.008467 1.747498 -0.713334 10 6 0 -0.575938 -1.974178 2.009504 11 1 0 -0.196420 -2.525527 2.844297 12 1 0 -1.624884 -2.158958 1.907182 13 6 0 -0.102235 -2.794127 0.670516 14 1 0 -1.014522 -3.134053 0.226575 15 1 0 0.385304 -3.613689 1.155823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.200000 0.000000 3 H 2.939813 1.350000 0.000000 4 H 2.939813 1.350000 2.204541 0.000000 5 P 2.200000 3.592585 3.837743 4.759114 0.000000 6 H 2.939813 4.759114 5.068117 5.797125 1.350000 7 H 2.939813 3.837867 3.592469 5.068154 1.350000 8 Cl 2.140000 3.543764 4.705185 3.799424 3.543765 9 Cl 2.140000 3.543765 3.799425 3.799199 3.543764 10 C 2.875272 2.065278 2.779464 3.142996 3.187138 11 H 3.808792 2.613807 2.928246 3.659542 3.854078 12 H 3.307369 2.717920 3.689093 3.487764 3.767220 13 C 2.875272 3.186992 3.690014 4.402908 2.065362 14 H 3.301950 3.840045 4.574612 4.895140 2.630989 15 H 3.813546 3.781205 4.009856 5.051406 2.701453 6 7 8 9 10 6 H 0.000000 7 H 2.204541 0.000000 8 Cl 3.799304 4.705185 0.000000 9 Cl 3.799318 3.799304 3.494605 0.000000 10 C 4.402949 3.690388 3.658975 4.875968 0.000000 11 H 5.131859 4.074055 4.727556 5.689221 1.070000 12 H 4.810796 4.518344 3.417711 5.390922 1.070000 13 C 3.143018 2.779649 3.659052 4.875967 1.640000 14 H 3.366938 3.620062 3.421908 5.367071 2.171750 15 H 3.771077 3.013495 4.724793 5.711778 2.083448 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.192337 2.061854 0.000000 14 H 2.809282 2.036612 1.070000 0.000000 15 H 2.091278 2.592612 1.070000 1.747303 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 -0.411231 0.000290 0.011622 2 15 0 0.665075 1.803675 -0.643640 3 1 0 0.736558 1.820180 -1.991645 4 1 0 0.006873 2.901425 -0.214436 5 15 0 0.661180 -1.788632 -0.688161 6 1 0 0.000728 -2.895255 -0.286055 7 1 0 0.732436 -1.772011 -2.036177 8 17 0 -0.524208 -0.026071 2.148475 9 17 0 -2.388368 0.012580 -0.807143 10 6 0 2.345429 0.817092 0.040784 11 1 0 3.186035 1.119867 -0.547951 12 1 0 2.577598 0.930963 1.079067 13 6 0 2.343705 -0.822780 0.020331 14 1 0 2.526873 -1.104566 1.036178 15 1 0 3.232530 -0.970875 -0.556694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0830782 0.7960835 0.7706699 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1019.4308225724 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.62D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -3176.81027990 A.U. after 22 cycles NFock= 22 Conv=0.94D-08 -V/T= 2.0037 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.04537-100.74833-100.74342 -76.57795 -76.57760 Alpha occ. eigenvalues -- -35.68562 -31.05863 -31.03040 -31.01370 -10.21614 Alpha occ. eigenvalues -- -10.21561 -9.31576 -9.31103 -7.08372 -7.08047 Alpha occ. eigenvalues -- -7.07963 -7.07830 -7.07397 -7.07346 -6.56816 Alpha occ. eigenvalues -- -6.56781 -4.73156 -4.73115 -4.73096 -4.73073 Alpha occ. eigenvalues -- -4.72547 -4.72512 -4.04478 -2.64964 -2.60304 Alpha occ. eigenvalues -- -2.57597 -0.82643 -0.75017 -0.73913 -0.72600 Alpha occ. eigenvalues -- -0.69941 -0.64379 -0.52757 -0.49610 -0.47706 Alpha occ. eigenvalues -- -0.45924 -0.43474 -0.41438 -0.39942 -0.36143 Alpha occ. eigenvalues -- -0.32655 -0.31811 -0.31470 -0.30092 -0.29503 Alpha occ. eigenvalues -- -0.28833 -0.26809 -0.23817 -0.21530 -0.20757 Alpha occ. eigenvalues -- -0.17728 Alpha virt. eigenvalues -- -0.10661 -0.08315 -0.05246 0.00199 0.03456 Alpha virt. eigenvalues -- 0.03751 0.06277 0.07806 0.08413 0.08745 Alpha virt. eigenvalues -- 0.09593 0.10761 0.15324 0.15821 0.18826 Alpha virt. eigenvalues -- 0.19950 0.20788 0.22471 0.23773 0.26746 Alpha virt. eigenvalues -- 0.37504 0.38761 0.41795 0.42864 0.45208 Alpha virt. eigenvalues -- 0.49257 0.59061 0.65083 0.66436 0.67509 Alpha virt. eigenvalues -- 0.69710 0.73736 0.74540 0.76390 0.79217 Alpha virt. eigenvalues -- 0.79450 0.81555 0.82791 0.86375 0.88119 Alpha virt. eigenvalues -- 0.90477 0.93548 0.99185 1.01238 1.02285 Alpha virt. eigenvalues -- 1.03441 1.06205 1.10577 1.11702 1.12440 Alpha virt. eigenvalues -- 1.62851 1.93088 1.96563 3.06225 3.11289 Alpha virt. eigenvalues -- 3.16353 3.17801 3.19355 23.91215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.462428 -0.099725 -0.004908 -0.011458 -0.093517 -0.012792 2 P -0.099725 14.594835 0.220602 0.229835 -0.060934 0.000590 3 H -0.004908 0.220602 0.788626 -0.037196 0.002405 -0.000013 4 H -0.011458 0.229835 -0.037196 0.758155 0.000553 0.000002 5 P -0.093517 -0.060934 0.002405 0.000553 14.580423 0.230688 6 H -0.012792 0.000590 -0.000013 0.000002 0.230688 0.757462 7 H -0.004694 0.002304 -0.000596 -0.000012 0.220793 -0.037016 8 Cl 0.199194 -0.041197 0.000092 0.000784 -0.041690 0.000827 9 Cl 0.198542 -0.049819 0.000837 -0.000098 -0.049470 -0.000027 10 C 0.004734 0.123741 -0.010762 -0.008084 -0.031669 0.000249 11 H 0.003552 -0.019328 -0.000314 0.000240 0.001237 -0.000002 12 H 0.001397 -0.012827 0.000466 -0.000366 0.004166 -0.000006 13 C 0.003700 -0.031030 0.000020 0.000261 0.128787 -0.007594 14 H 0.001561 0.003299 -0.000024 -0.000002 -0.022521 -0.000240 15 H 0.004079 0.002344 -0.000037 -0.000003 -0.009425 0.000171 7 8 9 10 11 12 1 Ni -0.004694 0.199194 0.198542 0.004734 0.003552 0.001397 2 P 0.002304 -0.041197 -0.049819 0.123741 -0.019328 -0.012827 3 H -0.000596 0.000092 0.000837 -0.010762 -0.000314 0.000466 4 H -0.000012 0.000784 -0.000098 -0.008084 0.000240 -0.000366 5 P 0.220793 -0.041690 -0.049470 -0.031669 0.001237 0.004166 6 H -0.037016 0.000827 -0.000027 0.000249 -0.000002 -0.000006 7 H 0.789698 0.000088 0.000818 0.000143 -0.000011 -0.000029 8 Cl 0.000088 17.282555 -0.029808 -0.002775 0.000031 0.001186 9 Cl 0.000818 -0.029808 17.292162 0.000311 0.000001 -0.000008 10 C 0.000143 -0.002775 0.000311 5.704564 0.343291 0.354302 11 H -0.000011 0.000031 0.000001 0.343291 0.486728 -0.025254 12 H -0.000029 0.001186 -0.000008 0.354302 -0.025254 0.438501 13 C -0.011644 -0.002504 0.000304 0.212567 -0.043734 -0.048231 14 H 0.000559 0.001180 -0.000009 -0.038487 0.002683 -0.006650 15 H -0.000602 0.000034 0.000001 -0.054799 -0.003229 0.003688 13 14 15 1 Ni 0.003700 0.001561 0.004079 2 P -0.031030 0.003299 0.002344 3 H 0.000020 -0.000024 -0.000037 4 H 0.000261 -0.000002 -0.000003 5 P 0.128787 -0.022521 -0.009425 6 H -0.007594 -0.000240 0.000171 7 H -0.011644 0.000559 -0.000602 8 Cl -0.002504 0.001180 0.000034 9 Cl 0.000304 -0.000009 0.000001 10 C 0.212567 -0.038487 -0.054799 11 H -0.043734 0.002683 -0.003229 12 H -0.048231 -0.006650 0.003688 13 C 5.700942 0.357096 0.339004 14 H 0.357096 0.440171 -0.025235 15 H 0.339004 -0.025235 0.488875 Mulliken charges: 1 1 Ni 0.347906 2 P 0.137309 3 H 0.040801 4 H 0.067389 5 P 0.140171 6 H 0.067700 7 H 0.040202 8 Cl -0.367997 9 Cl -0.363738 10 C -0.597326 11 H 0.254109 12 H 0.289665 13 C -0.597944 14 H 0.286618 15 H 0.255134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.347906 2 P 0.245499 5 P 0.248073 8 Cl -0.367997 9 Cl -0.363738 10 C -0.053551 13 C -0.056192 Electronic spatial extent (au): = 1849.1074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3036 Y= 0.0062 Z= -3.6425 Tot= 9.9912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5615 YY= -70.2861 ZZ= -91.0000 XY= 0.1503 XZ= -2.1353 YZ= -0.0991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6123 YY= 11.6631 ZZ= -9.0508 XY= 0.1503 XZ= -2.1353 YZ= -0.0991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.2276 YYY= -0.0623 ZZZ= -21.2794 XYY= -4.8203 XXY= 0.4000 XXZ= 12.5011 XZZ= 9.2700 YZZ= 0.1143 YYZ= -5.3151 XYZ= -1.0456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.8016 YYYY= -685.2383 ZZZZ= -691.5250 XXXY= 2.9194 XXXZ= -24.3348 YYYX= 0.1545 YYYZ= -0.9028 ZZZX= 4.5022 ZZZY= -0.0020 XXYY= -321.0430 XXZZ= -302.4408 YYZZ= -226.2672 XXYZ= -2.2309 YYXZ= 2.9688 ZZXY= -0.0414 N-N= 1.019430822572D+03 E-N=-9.600225065011D+03 KE= 3.165055793961D+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 -0.000494022 0.021024801 -0.012993930 2 15 -0.013024816 -0.045854304 -0.044921639 3 1 0.023459250 -0.003976239 0.018764037 4 1 -0.023963976 0.011713976 0.026079135 5 15 -0.038998717 0.008407060 0.051338133 6 1 -0.004325464 -0.023605543 -0.029920281 7 1 0.027821318 -0.009424065 0.007046235 8 17 -0.031816805 -0.015622059 -0.001617486 9 17 0.029329166 0.018552248 -0.001036932 10 6 0.013649509 0.018285923 -0.014799930 11 1 0.007433919 -0.001978009 0.013951676 12 1 -0.019964168 0.019415211 0.013322546 13 6 0.020032437 0.021473551 0.001987291 14 1 -0.007248504 -0.001573371 -0.016579389 15 1 0.018110872 -0.016839180 -0.010619465 ------------------------------------------------------------------- Cartesian Forces: Max 0.051338133 RMS 0.021162648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031299794 RMS 0.012604573 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 --- 0.00333 0.01318 0.02985 0.03223 0.03361 Eigenvalues --- 0.04096 0.04380 0.04588 0.04744 0.05354 Eigenvalues --- 0.06893 0.08207 0.09029 0.09146 0.09185 Eigenvalues --- 0.09291 0.09537 0.10338 0.10711 0.12344 Eigenvalues --- 0.12935 0.12979 0.13912 0.13993 0.14310 Eigenvalues --- 0.15844 0.15844 0.16858 0.20782 0.21352 Eigenvalues --- 0.21530 0.25638 0.25638 0.25638 0.25638 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-7.13288629D-02 EMin= 3.32932942D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.05305170 RMS(Int)= 0.00210151 Iteration 2 RMS(Cart)= 0.00196732 RMS(Int)= 0.00089138 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00089137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.00887 0.00000 0.03139 0.03187 4.18926 R2 4.15740 0.01210 0.00000 0.03771 0.03801 4.19541 R3 4.04401 0.03054 0.00000 0.08537 0.08537 4.12939 R4 4.04401 0.02932 0.00000 0.08196 0.08196 4.12598 R5 2.55113 0.02837 0.00000 0.05561 0.05561 2.60674 R6 2.55113 0.02955 0.00000 0.05793 0.05793 2.60906 R7 3.90281 -0.03117 0.00000 -0.10166 -0.10188 3.80092 R8 2.55113 0.02992 0.00000 0.05865 0.05865 2.60978 R9 2.55113 0.02858 0.00000 0.05602 0.05602 2.60715 R10 3.90297 -0.03130 0.00000 -0.10175 -0.10199 3.80098 R11 2.02201 0.01454 0.00000 0.02105 0.02105 2.04306 R12 2.02201 0.01495 0.00000 0.02164 0.02164 2.04365 R13 3.09915 0.00931 0.00000 0.01917 0.01869 3.11784 R14 2.02201 0.01356 0.00000 0.01964 0.01964 2.04164 R15 2.02201 0.01633 0.00000 0.02365 0.02365 2.04565 A1 1.91063 -0.01473 0.00000 -0.05005 -0.05087 1.85976 A2 1.91063 -0.00424 0.00000 -0.01714 -0.01861 1.89202 A3 1.91063 0.00293 0.00000 0.00808 0.00789 1.91852 A4 1.91063 -0.00365 0.00000 -0.01542 -0.01687 1.89377 A5 1.91063 0.00239 0.00000 0.00651 0.00627 1.91690 A6 1.91063 0.01730 0.00000 0.06803 0.06821 1.97884 A7 1.91063 0.00382 0.00000 0.02726 0.02711 1.93774 A8 1.91063 0.00571 0.00000 0.04128 0.04257 1.95320 A9 1.47843 0.00660 0.00000 0.02390 0.02498 1.50341 A10 1.91063 0.00389 0.00000 0.00423 0.00098 1.91161 A11 1.86885 -0.00310 0.00000 -0.01637 -0.01787 1.85098 A12 2.31824 -0.01243 0.00000 -0.05214 -0.05404 2.26420 A13 1.91063 0.00272 0.00000 0.03285 0.03410 1.94474 A14 1.91063 0.00803 0.00000 0.03776 0.03725 1.94789 A15 1.47839 0.00619 0.00000 0.02337 0.02445 1.50284 A16 1.91063 0.00338 0.00000 0.00328 0.00010 1.91074 A17 2.31815 -0.01300 0.00000 -0.05464 -0.05618 2.26197 A18 1.86897 -0.00178 0.00000 -0.01194 -0.01368 1.85529 A19 1.89830 -0.00279 0.00000 -0.01638 -0.01655 1.88175 A20 2.03451 -0.01720 0.00000 -0.06316 -0.06383 1.97068 A21 2.06312 0.00039 0.00000 0.00218 0.00167 2.06479 A22 1.91063 0.00309 0.00000 0.00910 0.00695 1.91759 A23 1.85137 -0.00002 0.00000 0.00457 0.00490 1.85627 A24 1.68982 0.01945 0.00000 0.07566 0.07635 1.76617 A25 2.06320 0.00019 0.00000 0.00167 0.00114 2.06434 A26 1.91981 -0.00833 0.00000 -0.03139 -0.03147 1.88834 A27 2.01195 -0.01158 0.00000 -0.04704 -0.04746 1.96450 A28 1.82483 0.00871 0.00000 0.03085 0.03082 1.85565 A29 1.71555 0.01123 0.00000 0.05043 0.05105 1.76660 A30 1.91063 0.00341 0.00000 0.00948 0.00696 1.91759 D1 1.04700 0.00272 0.00000 0.00869 0.00791 1.05492 D2 3.14140 0.01333 0.00000 0.05584 0.05542 -3.08637 D3 -0.80765 0.00373 0.00000 0.01771 0.01735 -0.79030 D4 3.14140 -0.01336 0.00000 -0.05135 -0.05129 3.09011 D5 -1.04739 -0.00275 0.00000 -0.00419 -0.00378 -1.05117 D6 1.28674 -0.01235 0.00000 -0.04233 -0.04185 1.24490 D7 -1.04739 0.00702 0.00000 0.02642 0.02608 -1.02131 D8 1.04700 0.01763 0.00000 0.07357 0.07358 1.12058 D9 -2.90205 0.00803 0.00000 0.03544 0.03552 -2.86653 D10 3.14158 -0.01437 0.00000 -0.06031 -0.06006 3.08152 D11 -1.04721 -0.00365 0.00000 -0.01305 -0.01244 -1.05965 D12 0.80755 -0.00337 0.00000 -0.01749 -0.01717 0.79038 D13 1.04718 0.00207 0.00000 0.00078 0.00030 1.04749 D14 3.14158 0.01279 0.00000 0.04804 0.04793 -3.09368 D15 -1.28684 0.01307 0.00000 0.04360 0.04319 -1.24365 D16 -1.04721 -0.01834 0.00000 -0.07708 -0.07717 -1.12438 D17 1.04718 -0.00762 0.00000 -0.02982 -0.02954 1.01764 D18 2.90195 -0.00734 0.00000 -0.03426 -0.03428 2.86767 D19 2.60406 0.00151 0.00000 0.00500 0.00483 2.60889 D20 -1.50971 -0.00960 0.00000 -0.04396 -0.04294 -1.55265 D21 0.49331 0.00356 0.00000 0.01088 0.01072 0.50403 D22 0.70569 -0.00441 0.00000 -0.03040 -0.03025 0.67544 D23 2.87511 -0.01552 0.00000 -0.07937 -0.07802 2.79709 D24 -1.40505 -0.00235 0.00000 -0.02453 -0.02436 -1.42941 D25 -1.72870 0.01242 0.00000 0.07126 0.06993 -1.65878 D26 0.44072 0.00131 0.00000 0.02230 0.02215 0.46287 D27 2.44374 0.01448 0.00000 0.07714 0.07581 2.51955 D28 -0.49309 -0.00415 0.00000 -0.01018 -0.00993 -0.50302 D29 1.59983 0.00084 0.00000 0.00664 0.00627 1.60609 D30 -2.51320 -0.01026 0.00000 -0.04229 -0.04163 -2.55483 D31 -2.44346 -0.01036 0.00000 -0.06353 -0.06257 -2.50603 D32 -0.35054 -0.00538 0.00000 -0.04672 -0.04637 -0.39692 D33 1.81962 -0.01647 0.00000 -0.09565 -0.09427 1.72535 D34 1.40527 0.00605 0.00000 0.03610 0.03573 1.44100 D35 -2.78500 0.01104 0.00000 0.05291 0.05193 -2.73307 D36 -0.61484 -0.00005 0.00000 0.00398 0.00404 -0.61080 D37 -0.00017 0.00075 0.00000 0.00007 0.00000 -0.00017 D38 -2.14168 0.00452 0.00000 0.01527 0.01571 -2.12597 D39 2.17455 -0.00529 0.00000 -0.02034 -0.02063 2.15392 D40 -2.13483 0.00418 0.00000 0.01652 0.01676 -2.11807 D41 2.00684 0.00796 0.00000 0.03172 0.03247 2.03931 D42 0.03989 -0.00185 0.00000 -0.00388 -0.00387 0.03602 D43 2.18362 -0.00615 0.00000 -0.02174 -0.02183 2.16179 D44 0.04210 -0.00238 0.00000 -0.00653 -0.00612 0.03598 D45 -1.92485 -0.01219 0.00000 -0.04214 -0.04246 -1.96731 Item Value Threshold Converged? Maximum Force 0.031300 0.000450 NO RMS Force 0.012605 0.000300 NO Maximum Displacement 0.202564 0.001800 NO RMS Displacement 0.053738 0.001200 NO Predicted change in Energy=-3.695747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.014417 0.040103 -0.029691 2 15 0 -0.012129 -0.018761 2.186389 3 1 0 1.275958 -0.038921 2.679592 4 1 0 -0.698101 1.048591 2.730825 5 15 0 1.024542 -1.799263 -0.712486 6 1 0 1.013363 -1.903292 -2.089553 7 1 0 2.326422 -1.845703 -0.258206 8 17 0 -2.086337 -0.036940 -0.719770 9 17 0 1.066405 1.803904 -0.728222 10 6 0 -0.566664 -1.943199 2.000356 11 1 0 -0.171047 -2.484894 2.848246 12 1 0 -1.639631 -2.069357 1.951711 13 6 0 -0.085722 -2.769412 0.655661 14 1 0 -0.988194 -3.116112 0.173388 15 1 0 0.439206 -3.605927 1.098977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.216863 0.000000 3 H 3.001921 1.379429 0.000000 4 H 3.017436 1.380655 2.254377 0.000000 5 P 2.220116 3.556453 3.829910 4.788963 0.000000 6 H 3.012665 4.784012 5.127337 5.905825 1.381035 7 H 3.014633 3.844812 3.605356 5.143829 1.379644 8 Cl 2.185177 3.570494 4.781286 3.874556 3.575389 9 Cl 2.183373 3.602819 3.879835 3.955880 3.603445 10 C 2.891289 2.011363 2.735488 3.082478 3.148360 11 H 3.831797 2.558343 2.846938 3.574506 3.818160 12 H 3.319201 2.628456 3.626727 3.348895 3.777396 13 C 2.892778 3.148750 3.661428 4.388446 2.011393 14 H 3.309256 3.820793 4.569086 4.895855 2.563196 15 H 3.843592 3.775437 3.990241 5.061712 2.624510 6 7 8 9 10 6 H 0.000000 7 H 2.254168 0.000000 8 Cl 3.868814 4.791358 0.000000 9 Cl 3.949600 3.889498 3.650830 0.000000 10 C 4.384681 3.671587 3.652713 4.914554 0.000000 11 H 5.111062 4.036825 4.731972 5.719808 1.081141 12 H 4.837124 4.545693 3.386306 5.432018 1.081453 13 C 3.081290 2.739859 3.655226 4.915053 1.649890 14 H 3.255467 3.575876 3.388946 5.407480 2.211611 15 H 3.659965 2.915804 4.735386 5.744415 2.142176 11 12 13 14 15 11 H 0.000000 12 H 1.770081 0.000000 13 C 2.212614 2.141134 0.000000 14 H 2.867234 2.163908 1.080390 0.000000 15 H 2.165425 2.722088 1.082514 1.770340 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 -0.443133 0.000689 0.034876 2 15 0 0.672552 1.775941 -0.684990 3 1 0 0.745004 1.789852 -2.062445 4 1 0 0.107387 2.954656 -0.240662 5 15 0 0.673810 -1.780505 -0.678359 6 1 0 0.103597 -2.951124 -0.218178 7 1 0 0.748352 -1.815496 -2.055543 8 17 0 -0.415307 0.007661 2.219864 9 17 0 -2.458118 -0.002987 -0.805920 10 6 0 2.327062 0.824262 -0.050574 11 1 0 3.147478 1.127974 -0.685823 12 1 0 2.564501 1.036223 0.982981 13 6 0 2.327892 -0.825625 -0.047551 14 1 0 2.523706 -1.127269 0.971228 15 1 0 3.190752 -1.036929 -0.666146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0608274 0.7709535 0.7642396 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.2310717946 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.68D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.007762 -0.013898 -0.000574 Ang= 1.83 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.84945282 A.U. after 20 cycles NFock= 20 Conv=0.62D-08 -V/T= 2.0038 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 -0.001063975 0.028715830 -0.018151408 2 15 -0.003854696 -0.024134814 -0.039564636 3 1 0.009198160 -0.002791259 0.012641932 4 1 -0.015194033 -0.002641727 0.020545665 5 15 -0.024142318 0.017601858 0.034583013 6 1 -0.003870686 -0.023352760 -0.011945748 7 1 0.013076407 -0.008026619 0.001770122 8 17 -0.016464678 -0.014297762 0.002850407 9 17 0.020175245 0.007304015 0.002759234 10 6 0.008999558 0.007894748 -0.008113993 11 1 0.002586204 -0.001744593 0.006149039 12 1 -0.008102044 0.012340062 0.007554017 13 6 0.013726120 0.010741453 0.004921666 14 1 -0.003703783 0.000103515 -0.007407920 15 1 0.008634520 -0.007711946 -0.008591388 ------------------------------------------------------------------- Cartesian Forces: Max 0.039564636 RMS 0.014413046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021078394 RMS 0.008684692 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= -3.92D-02 DEPred=-3.70D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D-01 1.2286D+00 Trust test= 1.06D+00 RLast= 4.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.604 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10847907 RMS(Int)= 0.00915179 Iteration 2 RMS(Cart)= 0.00841691 RMS(Int)= 0.00552177 Iteration 3 RMS(Cart)= 0.00009599 RMS(Int)= 0.00552120 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00552120 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00552120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18926 0.00494 0.06373 0.00000 0.06658 4.25584 R2 4.19541 0.00694 0.07603 0.00000 0.07814 4.27355 R3 4.12939 0.01522 0.17074 0.00000 0.17074 4.30013 R4 4.12598 0.01500 0.16393 0.00000 0.16393 4.28990 R5 2.60674 0.01315 0.11123 0.00000 0.11123 2.71797 R6 2.60906 0.01361 0.11586 0.00000 0.11586 2.72492 R7 3.80092 -0.02093 -0.20377 0.00000 -0.20516 3.59577 R8 2.60978 0.01370 0.11730 0.00000 0.11730 2.72708 R9 2.60715 0.01319 0.11204 0.00000 0.11204 2.71919 R10 3.80098 -0.02108 -0.20397 0.00000 -0.20564 3.59534 R11 2.04306 0.00664 0.04211 0.00000 0.04211 2.08517 R12 2.04365 0.00626 0.04329 0.00000 0.04329 2.08693 R13 3.11784 -0.00369 0.03738 0.00000 0.03416 3.15200 R14 2.04164 0.00637 0.03927 0.00000 0.03927 2.08091 R15 2.04565 0.00663 0.04730 0.00000 0.04730 2.09295 A1 1.85976 -0.01549 -0.10175 0.00000 -0.10537 1.75439 A2 1.89202 -0.00507 -0.03722 0.00000 -0.04610 1.84593 A3 1.91852 0.00418 0.01577 0.00000 0.01366 1.93218 A4 1.89377 -0.00487 -0.03373 0.00000 -0.04249 1.85127 A5 1.91690 0.00396 0.01254 0.00000 0.01017 1.92707 A6 1.97884 0.01516 0.13641 0.00000 0.13787 2.11671 A7 1.93774 0.00330 0.05422 0.00000 0.05272 1.99047 A8 1.95320 0.00516 0.08514 0.00000 0.09233 2.04553 A9 1.50341 0.00887 0.04996 0.00000 0.05558 1.55899 A10 1.91161 0.00277 0.00195 0.00000 -0.01894 1.89267 A11 1.85098 -0.00354 -0.03575 0.00000 -0.04411 1.80687 A12 2.26420 -0.01350 -0.10808 0.00000 -0.11863 2.14557 A13 1.94474 0.00308 0.06821 0.00000 0.07502 2.01975 A14 1.94789 0.00586 0.07451 0.00000 0.07147 2.01936 A15 1.50284 0.00855 0.04889 0.00000 0.05439 1.55723 A16 1.91074 0.00254 0.00021 0.00000 -0.02007 1.89067 A17 2.26197 -0.01376 -0.11236 0.00000 -0.12090 2.14108 A18 1.85529 -0.00270 -0.02737 0.00000 -0.03703 1.81826 A19 1.88175 -0.00007 -0.03310 0.00000 -0.03325 1.84849 A20 1.97068 -0.01031 -0.12766 0.00000 -0.12975 1.84093 A21 2.06479 -0.00079 0.00333 0.00000 0.00023 2.06501 A22 1.91759 0.00080 0.01391 0.00000 0.00041 1.91800 A23 1.85627 -0.00129 0.00980 0.00000 0.01084 1.86711 A24 1.76617 0.01251 0.15270 0.00000 0.15475 1.92092 A25 2.06434 -0.00091 0.00228 0.00000 -0.00070 2.06363 A26 1.88834 -0.00371 -0.06295 0.00000 -0.06260 1.82574 A27 1.96450 -0.00665 -0.09491 0.00000 -0.09599 1.86851 A28 1.85565 0.00490 0.06164 0.00000 0.06025 1.91590 A29 1.76660 0.00660 0.10209 0.00000 0.10439 1.87099 A30 1.91759 0.00092 0.01392 0.00000 -0.00146 1.91613 D1 1.05492 0.00440 0.01583 0.00000 0.01100 1.06592 D2 -3.08637 0.01408 0.11084 0.00000 0.10709 -2.97928 D3 -0.79030 0.00470 0.03471 0.00000 0.03185 -0.75844 D4 3.09011 -0.01187 -0.10257 0.00000 -0.10120 2.98892 D5 -1.05117 -0.00220 -0.00756 0.00000 -0.00510 -1.05628 D6 1.24490 -0.01158 -0.08369 0.00000 -0.08034 1.16455 D7 -1.02131 0.00638 0.05215 0.00000 0.05032 -0.97100 D8 1.12058 0.01606 0.14716 0.00000 0.14641 1.26699 D9 -2.86653 0.00667 0.07103 0.00000 0.07117 -2.79536 D10 3.08152 -0.01484 -0.12012 0.00000 -0.11749 2.96403 D11 -1.05965 -0.00510 -0.02488 0.00000 -0.02096 -1.08061 D12 0.79038 -0.00440 -0.03434 0.00000 -0.03165 0.75873 D13 1.04749 0.00160 0.00061 0.00000 -0.00228 1.04520 D14 -3.09368 0.01133 0.09585 0.00000 0.09425 -2.99943 D15 -1.24365 0.01204 0.08638 0.00000 0.08356 -1.16009 D16 -1.12438 -0.01666 -0.15433 0.00000 -0.15407 -1.27845 D17 1.01764 -0.00692 -0.05909 0.00000 -0.05754 0.96010 D18 2.86767 -0.00622 -0.06855 0.00000 -0.06823 2.79944 D19 2.60889 0.00035 0.00966 0.00000 0.00806 2.61695 D20 -1.55265 -0.00526 -0.08589 0.00000 -0.08041 -1.63306 D21 0.50403 0.00266 0.02144 0.00000 0.02026 0.52430 D22 0.67544 -0.00546 -0.06050 0.00000 -0.05863 0.61682 D23 2.79709 -0.01108 -0.15605 0.00000 -0.14710 2.64999 D24 -1.42941 -0.00315 -0.04872 0.00000 -0.04643 -1.47584 D25 -1.65878 0.01081 0.13985 0.00000 0.13021 -1.52856 D26 0.46287 0.00519 0.04430 0.00000 0.04174 0.50461 D27 2.51955 0.01312 0.15163 0.00000 0.14241 2.66197 D28 -0.50302 -0.00331 -0.01987 0.00000 -0.01843 -0.52145 D29 1.60609 -0.00045 0.01253 0.00000 0.00987 1.61596 D30 -2.55483 -0.00612 -0.08325 0.00000 -0.07944 -2.63427 D31 -2.50603 -0.01073 -0.12515 0.00000 -0.11788 -2.62391 D32 -0.39692 -0.00787 -0.09274 0.00000 -0.08958 -0.48650 D33 1.72535 -0.01354 -0.18853 0.00000 -0.17889 1.54646 D34 1.44100 0.00514 0.07147 0.00000 0.06830 1.50930 D35 -2.73307 0.00800 0.10387 0.00000 0.09660 -2.63647 D36 -0.61080 0.00233 0.00808 0.00000 0.00729 -0.60352 D37 -0.00017 0.00069 0.00000 0.00000 -0.00018 -0.00035 D38 -2.12597 0.00222 0.03142 0.00000 0.03439 -2.09158 D39 2.15392 -0.00326 -0.04126 0.00000 -0.04272 2.11120 D40 -2.11807 0.00235 0.03352 0.00000 0.03472 -2.08335 D41 2.03931 0.00388 0.06493 0.00000 0.06930 2.10861 D42 0.03602 -0.00160 -0.00774 0.00000 -0.00781 0.02820 D43 2.16179 -0.00326 -0.04365 0.00000 -0.04511 2.11668 D44 0.03598 -0.00173 -0.01224 0.00000 -0.01053 0.02545 D45 -1.96731 -0.00720 -0.08492 0.00000 -0.08765 -2.05496 Item Value Threshold Converged? Maximum Force 0.021078 0.000450 NO RMS Force 0.008685 0.000300 NO Maximum Displacement 0.427215 0.001800 NO RMS Displacement 0.111138 0.001200 NO Predicted change in Energy=-3.844025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.045184 0.128318 -0.095770 2 15 0 -0.039334 -0.054419 2.148891 3 1 0 1.275441 -0.125767 2.727640 4 1 0 -0.812553 0.910475 2.890761 5 15 0 0.993261 -1.796976 -0.669446 6 1 0 0.965383 -2.129364 -2.073474 7 1 0 2.344650 -1.941859 -0.196919 8 17 0 -2.217015 -0.114206 -0.730098 9 17 0 1.183413 1.918498 -0.758526 10 6 0 -0.550479 -1.879397 1.979107 11 1 0 -0.120270 -2.396651 2.853698 12 1 0 -1.652887 -1.883996 2.044556 13 6 0 -0.054228 -2.717333 0.624964 14 1 0 -0.932651 -3.076852 0.066665 15 1 0 0.546107 -3.579656 0.975169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.252094 0.000000 3 H 3.127340 1.438288 0.000000 4 H 3.181194 1.441964 2.336691 0.000000 5 P 2.261466 3.470702 3.796414 4.823518 0.000000 6 H 3.166969 4.810740 5.211645 6.086487 1.443106 7 H 3.163411 3.840394 3.604781 5.257139 1.438932 8 Cl 2.275530 3.610325 4.914604 4.016604 3.625088 9 Cl 2.270119 3.720294 4.042381 4.279870 3.721403 10 C 2.931102 1.902798 2.639982 2.946725 3.066717 11 H 3.883357 2.447315 2.668485 3.379010 3.743274 12 H 3.348897 2.441678 3.483256 3.038304 3.791500 13 C 2.935518 3.068173 3.592420 4.343948 1.902574 14 H 3.329730 3.777404 4.545917 4.887609 2.426743 15 H 3.904563 3.761338 3.941121 5.067222 2.466303 6 7 8 9 10 6 H 0.000000 7 H 2.336449 0.000000 8 Cl 3.999147 4.943013 0.000000 9 Cl 4.261668 4.070164 3.961767 0.000000 10 C 4.334021 3.622259 3.637723 4.992497 0.000000 11 H 5.052436 3.948281 4.738088 5.776527 1.103422 12 H 4.886074 4.583433 3.339027 5.510066 1.104358 13 C 2.943957 2.651691 3.645560 4.993669 1.667964 14 H 3.013381 3.478273 3.325912 5.487458 2.288533 15 H 3.401964 2.700171 4.748907 5.800135 2.258600 11 12 13 14 15 11 H 0.000000 12 H 1.807329 0.000000 13 C 2.252655 2.294646 0.000000 14 H 2.981642 2.419442 1.101171 0.000000 15 H 2.317851 2.975639 1.107541 1.806908 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 -0.508625 0.094516 0.017299 2 15 0 0.677042 -0.369693 -1.840290 3 1 0 0.737049 -1.770134 -2.162525 4 1 0 0.339134 0.359760 -3.037361 5 15 0 0.683536 -1.046183 1.563839 6 1 0 0.333340 -0.788334 2.939860 7 1 0 0.751057 -2.470867 1.373465 8 17 0 -0.148485 2.300193 0.445462 9 17 0 -2.610865 -0.747482 -0.141017 10 6 0 2.282156 -0.068536 -0.863789 11 1 0 3.043202 -0.721745 -1.323862 12 1 0 2.539980 0.990747 -1.040006 13 6 0 2.285841 -0.393770 0.772156 14 1 0 2.519428 0.524077 1.333914 15 1 0 3.070600 -1.154060 0.953150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0259885 0.7495347 0.7233030 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.0124880480 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.79D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.772153 0.634491 -0.027006 0.021703 Ang= 78.90 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.88731866 A.U. after 21 cycles NFock= 21 Conv=0.58D-08 -V/T= 2.0040 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 -0.001405850 0.034640973 -0.022257638 2 15 0.014612451 0.018232076 -0.021774378 3 1 -0.011618087 0.001479488 0.000616092 4 1 0.000189415 -0.020766432 0.005782778 5 15 0.007630965 0.030527196 -0.000845033 6 1 -0.002977376 -0.015422771 0.015322181 7 1 -0.009297814 -0.002584284 -0.006635304 8 17 0.008067633 -0.008563481 0.007976117 9 17 0.003253220 -0.010130632 0.007594051 10 6 0.000429976 -0.015543947 0.006079995 11 1 -0.006532398 -0.002257660 -0.007586258 12 1 0.008318081 -0.005486259 -0.004682073 13 6 -0.001572326 -0.012259077 0.011151335 14 1 0.000942481 0.002047854 0.009383891 15 1 -0.010040371 0.006086956 -0.000125755 ------------------------------------------------------------------- Cartesian Forces: Max 0.034640973 RMS 0.011846754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025046074 RMS 0.007604941 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.01372 0.02940 0.03778 0.04008 Eigenvalues --- 0.04151 0.04730 0.05019 0.05476 0.05745 Eigenvalues --- 0.06589 0.06861 0.08179 0.08536 0.09067 Eigenvalues --- 0.09520 0.09824 0.10686 0.10693 0.11784 Eigenvalues --- 0.12537 0.12833 0.13736 0.13980 0.14884 Eigenvalues --- 0.15138 0.15844 0.16874 0.21234 0.21445 Eigenvalues --- 0.21715 0.25638 0.25638 0.25638 0.27472 Eigenvalues --- 0.37223 0.37230 0.37230 0.37777 RFO step: Lambda=-3.51187289D-02 EMin= 3.39856170D-03 Quartic linear search produced a step of 0.18208. Iteration 1 RMS(Cart)= 0.07829397 RMS(Int)= 0.00849007 Iteration 2 RMS(Cart)= 0.00798536 RMS(Int)= 0.00448119 Iteration 3 RMS(Cart)= 0.00006675 RMS(Int)= 0.00448087 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00448087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25584 -0.00095 0.01212 0.01335 0.02723 4.28307 R2 4.27355 -0.00138 0.01423 0.01168 0.02790 4.30145 R3 4.30013 -0.00900 0.03109 -0.02374 0.00735 4.30748 R4 4.28990 -0.00845 0.02985 -0.02193 0.00792 4.29783 R5 2.71797 -0.01045 0.02025 -0.01975 0.00050 2.71847 R6 2.72492 -0.01102 0.02110 -0.02102 0.00007 2.72499 R7 3.59577 0.01023 -0.03736 0.03237 -0.00605 3.58972 R8 2.72708 -0.01130 0.02136 -0.02176 -0.00040 2.72667 R9 2.71919 -0.01065 0.02040 -0.02032 0.00008 2.71927 R10 3.59534 0.01008 -0.03744 0.03135 -0.00735 3.58800 R11 2.08517 -0.00750 0.00767 -0.01216 -0.00449 2.08068 R12 2.08693 -0.00856 0.00788 -0.01455 -0.00667 2.08026 R13 3.15200 -0.02505 0.00622 -0.10486 -0.10120 3.05080 R14 2.08091 -0.00618 0.00715 -0.00934 -0.00219 2.07872 R15 2.09295 -0.01022 0.00861 -0.01802 -0.00941 2.08354 A1 1.75439 -0.01556 -0.01919 -0.08796 -0.10942 1.64497 A2 1.84593 -0.00577 -0.00839 -0.04401 -0.05939 1.78654 A3 1.93218 0.00556 0.00249 0.02112 0.02193 1.95410 A4 1.85127 -0.00620 -0.00774 -0.04624 -0.06070 1.79057 A5 1.92707 0.00587 0.00185 0.02273 0.02271 1.94977 A6 2.11671 0.01055 0.02510 0.09660 0.12334 2.24005 A7 1.99047 0.00159 0.00960 0.03053 0.03820 2.02867 A8 2.04553 0.00344 0.01681 0.07735 0.10243 2.14796 A9 1.55899 0.01349 0.01012 0.07793 0.09139 1.65038 A10 1.89267 0.00085 -0.00345 -0.02511 -0.04607 1.84661 A11 1.80687 -0.00336 -0.00803 -0.02729 -0.04185 1.76502 A12 2.14557 -0.01581 -0.02160 -0.13167 -0.16232 1.98325 A13 2.01975 0.00336 0.01366 0.07640 0.09779 2.11754 A14 2.01936 0.00144 0.01301 0.03127 0.04235 2.06171 A15 1.55723 0.01317 0.00990 0.07567 0.08894 1.64617 A16 1.89067 0.00105 -0.00365 -0.02435 -0.04529 1.84538 A17 2.14108 -0.01537 -0.02201 -0.13127 -0.16157 1.97950 A18 1.81826 -0.00365 -0.00674 -0.02673 -0.04043 1.77783 A19 1.84849 0.00608 -0.00605 0.04461 0.03875 1.88724 A20 1.84093 0.00550 -0.02363 0.02019 -0.00280 1.83813 A21 2.06501 -0.00486 0.00004 -0.02408 -0.02601 2.03901 A22 1.91800 -0.00124 0.00008 -0.00618 -0.00810 1.90990 A23 1.86711 -0.00316 0.00197 -0.01696 -0.01283 1.85427 A24 1.92092 -0.00197 0.02818 -0.01509 0.01225 1.93317 A25 2.06363 -0.00423 -0.00013 -0.02200 -0.02431 2.03933 A26 1.82574 0.00572 -0.01140 0.03340 0.02232 1.84806 A27 1.86851 0.00520 -0.01748 0.02759 0.01076 1.87927 A28 1.91590 -0.00195 0.01097 -0.02169 -0.01131 1.90459 A29 1.87099 -0.00334 0.01901 -0.01040 0.01047 1.88146 A30 1.91613 -0.00107 -0.00027 -0.00509 -0.00762 1.90851 D1 1.06592 0.00695 0.00200 0.04202 0.04007 1.10599 D2 -2.97928 0.01317 0.01950 0.11063 0.12495 -2.85432 D3 -0.75844 0.00430 0.00580 0.03321 0.03563 -0.72281 D4 2.98892 -0.00724 -0.01843 -0.05373 -0.06968 2.91924 D5 -1.05628 -0.00102 -0.00093 0.01487 0.01521 -1.04107 D6 1.16455 -0.00989 -0.01463 -0.06255 -0.07412 1.09044 D7 -0.97100 0.00608 0.00916 0.05313 0.06171 -0.90929 D8 1.26699 0.01229 0.02666 0.12173 0.14660 1.41359 D9 -2.79536 0.00343 0.01296 0.04431 0.05728 -2.73809 D10 2.96403 -0.01323 -0.02139 -0.11301 -0.12973 2.83430 D11 -1.08061 -0.00689 -0.00382 -0.04236 -0.04248 -1.12309 D12 0.75873 -0.00428 -0.00576 -0.03101 -0.03336 0.72537 D13 1.04520 0.00072 -0.00042 -0.01848 -0.02052 1.02469 D14 -2.99943 0.00705 0.01716 0.05217 0.06673 -2.93271 D15 -1.16009 0.00967 0.01522 0.06352 0.07585 -1.08424 D16 -1.27845 -0.01253 -0.02805 -0.12494 -0.15153 -1.42998 D17 0.96010 -0.00619 -0.01048 -0.05429 -0.06429 0.89581 D18 2.79944 -0.00358 -0.01242 -0.04294 -0.05517 2.74427 D19 2.61695 -0.00143 0.00147 -0.00360 -0.00182 2.61513 D20 -1.63306 0.00243 -0.01464 0.01875 0.00548 -1.62759 D21 0.52430 0.00102 0.00369 -0.00117 0.00174 0.52604 D22 0.61682 -0.00624 -0.01068 -0.05268 -0.05908 0.55773 D23 2.64999 -0.00238 -0.02679 -0.03033 -0.05179 2.59820 D24 -1.47584 -0.00379 -0.00845 -0.05025 -0.05552 -1.53136 D25 -1.52856 0.00686 0.02371 0.10036 0.11593 -1.41264 D26 0.50461 0.01071 0.00760 0.12271 0.12322 0.62783 D27 2.66197 0.00930 0.02593 0.10280 0.11949 2.78146 D28 -0.52145 -0.00173 -0.00336 -0.00879 -0.01159 -0.53304 D29 1.61596 -0.00244 0.00180 -0.02468 -0.02453 1.59144 D30 -2.63427 0.00136 -0.01447 -0.00243 -0.01742 -2.65169 D31 -2.62391 -0.01004 -0.02146 -0.11191 -0.12455 -2.74846 D32 -0.48650 -0.01075 -0.01631 -0.12780 -0.13748 -0.62398 D33 1.54646 -0.00696 -0.03257 -0.10555 -0.13037 1.41608 D34 1.50930 0.00299 0.01244 0.04152 0.05084 1.56014 D35 -2.63647 0.00228 0.01759 0.02563 0.03790 -2.59857 D36 -0.60352 0.00607 0.00133 0.04788 0.04501 -0.55850 D37 -0.00035 0.00051 -0.00003 0.00747 0.00729 0.00693 D38 -2.09158 -0.00252 0.00626 -0.00369 0.00387 -2.08771 D39 2.11120 0.00180 -0.00778 0.02054 0.01323 2.12443 D40 -2.08335 -0.00179 0.00632 -0.02187 -0.01633 -2.09968 D41 2.10861 -0.00482 0.01262 -0.03303 -0.01975 2.08887 D42 0.02820 -0.00050 -0.00142 -0.00879 -0.01038 0.01782 D43 2.11668 0.00267 -0.00821 0.00396 -0.00574 2.11094 D44 0.02545 -0.00037 -0.00192 -0.00720 -0.00915 0.01630 D45 -2.05496 0.00395 -0.01596 0.01703 0.00021 -2.05475 Item Value Threshold Converged? Maximum Force 0.025046 0.000450 NO RMS Force 0.007605 0.000300 NO Maximum Displacement 0.361829 0.001800 NO RMS Displacement 0.080773 0.001200 NO Predicted change in Energy=-2.228925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.036611 0.270028 -0.181476 2 15 0 -0.034272 -0.050356 2.062266 3 1 0 1.256713 -0.151195 2.688868 4 1 0 -0.851274 0.719004 2.967785 5 15 0 0.962998 -1.723454 -0.637572 6 1 0 0.918173 -2.300065 -1.959485 7 1 0 2.306436 -1.932252 -0.166165 8 17 0 -2.213075 -0.128634 -0.729040 9 17 0 1.272719 2.026847 -0.791178 10 6 0 -0.533215 -1.880061 1.954062 11 1 0 -0.096134 -2.406002 2.816993 12 1 0 -1.630800 -1.887635 2.038158 13 6 0 -0.054167 -2.689494 0.641941 14 1 0 -0.939180 -3.061091 0.104636 15 1 0 0.555343 -3.544824 0.977426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.266502 0.000000 3 H 3.176318 1.438555 0.000000 4 H 3.283763 1.442002 2.297531 0.000000 5 P 2.276228 3.329104 3.690999 4.717603 0.000000 6 H 3.267768 4.705616 5.132197 6.043485 1.442894 7 H 3.215609 3.739833 3.524954 5.178989 1.438974 8 Cl 2.279420 3.541850 4.870527 4.029827 3.555173 9 Cl 2.274312 3.763662 4.105465 4.511276 3.766203 10 C 3.070834 1.899597 2.594756 2.807834 2.996622 11 H 4.019390 2.474369 2.632635 3.218483 3.677179 12 H 3.481914 2.434148 3.431673 2.875140 3.730184 13 C 3.071986 2.997127 3.514439 4.202712 1.898686 14 H 3.463069 3.703471 4.468523 4.742833 2.440988 15 H 4.030703 3.706188 3.864929 4.911245 2.468155 6 7 8 9 10 6 H 0.000000 7 H 2.297511 0.000000 8 Cl 4.004225 4.898555 0.000000 9 Cl 4.495866 4.139285 4.098869 0.000000 10 C 4.195090 3.544249 3.617798 5.105063 0.000000 11 H 4.884136 3.859535 4.716163 5.877313 1.101046 12 H 4.759045 4.512522 3.330242 5.635489 1.100829 13 C 2.804375 2.607469 3.619182 5.104736 1.614414 14 H 2.879152 3.446974 3.304108 5.619795 2.231595 15 H 3.210377 2.640930 4.716622 5.889492 2.215900 11 12 13 14 15 11 H 0.000000 12 H 1.797356 0.000000 13 C 2.193851 2.253480 0.000000 14 H 2.914919 2.365131 1.100013 0.000000 15 H 2.259501 2.941199 1.102562 1.797042 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 -0.597678 0.150355 0.004857 2 15 0 0.667442 -0.660233 -1.692037 3 1 0 0.711323 -2.091981 -1.824743 4 1 0 0.605026 -0.142954 -3.036618 5 15 0 0.673865 -0.803796 1.633963 6 1 0 0.599607 -0.354640 3.003155 7 1 0 0.729489 -2.240310 1.697041 8 17 0 0.043320 2.336118 0.090392 9 17 0 -2.706184 -0.701619 -0.024080 10 6 0 2.321812 -0.321795 -0.821987 11 1 0 3.047921 -1.076945 -1.160836 12 1 0 2.636971 0.672757 -1.173221 13 6 0 2.323140 -0.385983 0.791150 14 1 0 2.625802 0.593254 1.190547 15 1 0 3.058228 -1.148501 1.097509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0624472 0.7376523 0.6959571 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7342662798 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.84D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996783 0.076638 -0.002659 0.023288 Ang= 9.19 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.91699867 A.U. after 20 cycles NFock= 20 Conv=0.81D-08 -V/T= 2.0040 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 0.000490965 0.026162011 -0.016316357 2 15 0.006525653 0.013889705 -0.007147511 3 1 -0.008202577 0.003006055 -0.001702316 4 1 0.002892847 -0.015170853 0.000885716 5 15 0.004606055 0.015334187 -0.007507140 6 1 -0.001333626 -0.007611329 0.013712479 7 1 -0.007167392 0.000469853 -0.005257329 8 17 0.010466799 -0.004260674 0.006135728 9 17 -0.002016643 -0.012124882 0.006933930 10 6 0.001392460 -0.012716036 0.006609164 11 1 -0.005983643 0.002382460 -0.002970642 12 1 0.005983062 -0.004489249 -0.004184589 13 6 -0.003468434 -0.010434307 0.007017695 14 1 0.002843957 0.001940150 0.005088605 15 1 -0.007029483 0.003622908 -0.001297434 ------------------------------------------------------------------- Cartesian Forces: Max 0.026162011 RMS 0.008384427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012386336 RMS 0.005286353 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 3 4 DE= -2.97D-02 DEPred=-2.23D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 8.4853D-01 1.8521D+00 Trust test= 1.33D+00 RLast= 6.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.01392 0.02666 0.02962 0.04223 Eigenvalues --- 0.04295 0.04764 0.05060 0.06002 0.06317 Eigenvalues --- 0.06695 0.07166 0.07483 0.08007 0.08842 Eigenvalues --- 0.09816 0.10204 0.10510 0.10621 0.11088 Eigenvalues --- 0.12558 0.12756 0.13723 0.13930 0.14341 Eigenvalues --- 0.14810 0.15461 0.15873 0.21100 0.21135 Eigenvalues --- 0.21727 0.23888 0.25638 0.25638 0.25641 Eigenvalues --- 0.36671 0.37230 0.37230 0.37239 RFO step: Lambda=-7.45505254D-03 EMin= 3.37123721D-03 Quartic linear search produced a step of 0.93657. Iteration 1 RMS(Cart)= 0.09023998 RMS(Int)= 0.01108001 Iteration 2 RMS(Cart)= 0.00897884 RMS(Int)= 0.00715637 Iteration 3 RMS(Cart)= 0.00004449 RMS(Int)= 0.00715625 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00715625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28307 0.00070 0.02550 0.00846 0.03650 4.31957 R2 4.30145 -0.00049 0.02613 0.00301 0.03189 4.33334 R3 4.30748 -0.01072 0.00688 -0.07837 -0.07148 4.23600 R4 4.29783 -0.01239 0.00742 -0.10024 -0.09282 4.20501 R5 2.71847 -0.00831 0.00047 -0.02876 -0.02829 2.69019 R6 2.72499 -0.00918 0.00007 -0.03335 -0.03328 2.69171 R7 3.58972 0.00857 -0.00567 0.04525 0.03810 3.62782 R8 2.72667 -0.00948 -0.00038 -0.03464 -0.03502 2.69166 R9 2.71927 -0.00849 0.00008 -0.02940 -0.02932 2.68994 R10 3.58800 0.00867 -0.00688 0.04814 0.03952 3.62752 R11 2.08068 -0.00584 -0.00420 -0.01345 -0.01766 2.06302 R12 2.08026 -0.00626 -0.00625 -0.01328 -0.01953 2.06074 R13 3.05080 -0.01168 -0.09478 0.00257 -0.09600 2.95480 R14 2.07872 -0.00543 -0.00205 -0.01437 -0.01642 2.06230 R15 2.08354 -0.00709 -0.00881 -0.01378 -0.02259 2.06095 A1 1.64497 -0.00846 -0.10248 0.00277 -0.10155 1.54342 A2 1.78654 -0.00564 -0.05562 -0.02163 -0.08910 1.69743 A3 1.95410 0.00327 0.02054 0.00773 0.02481 1.97891 A4 1.79057 -0.00631 -0.05685 -0.02746 -0.09537 1.69520 A5 1.94977 0.00376 0.02127 0.01091 0.02835 1.97813 A6 2.24005 0.00782 0.11551 0.02049 0.13971 2.37977 A7 2.02867 -0.00040 0.03578 -0.03764 -0.00488 2.02378 A8 2.14796 0.00411 0.09594 0.02111 0.13126 2.27922 A9 1.65038 0.00904 0.08559 0.02243 0.10946 1.75983 A10 1.84661 -0.00103 -0.04314 0.00297 -0.06464 1.78197 A11 1.76502 -0.00204 -0.03919 0.01342 -0.03077 1.73425 A12 1.98325 -0.01144 -0.15203 -0.02280 -0.18835 1.79490 A13 2.11754 0.00470 0.09159 0.02491 0.13025 2.24780 A14 2.06171 -0.00107 0.03966 -0.03679 0.00022 2.06193 A15 1.64617 0.00899 0.08330 0.02329 0.10816 1.75433 A16 1.84538 -0.00082 -0.04241 0.00294 -0.06507 1.78031 A17 1.97950 -0.01109 -0.15133 -0.01986 -0.18433 1.79517 A18 1.77783 -0.00276 -0.03786 0.00233 -0.04127 1.73656 A19 1.88724 0.00138 0.03629 -0.03268 0.00413 1.89137 A20 1.83813 0.00442 -0.00262 0.01833 0.01603 1.85416 A21 2.03901 -0.00340 -0.02436 -0.00443 -0.03086 2.00814 A22 1.90990 -0.00127 -0.00759 -0.00920 -0.01698 1.89292 A23 1.85427 0.00156 -0.01202 0.05735 0.04911 1.90338 A24 1.93317 -0.00268 0.01147 -0.03178 -0.02258 1.91060 A25 2.03933 -0.00305 -0.02276 -0.00438 -0.02923 2.01010 A26 1.84806 0.00256 0.02090 -0.01959 0.00161 1.84967 A27 1.87927 0.00289 0.01008 0.00571 0.01672 1.89599 A28 1.90459 -0.00019 -0.01059 0.01732 0.00492 1.90951 A29 1.88146 -0.00103 0.00981 0.00808 0.02109 1.90255 A30 1.90851 -0.00110 -0.00714 -0.00824 -0.01588 1.89263 D1 1.10599 0.00578 0.03753 0.05059 0.08097 1.18696 D2 -2.85432 0.00872 0.11703 0.03199 0.13851 -2.71581 D3 -0.72281 0.00338 0.03337 0.03145 0.05791 -0.66490 D4 2.91924 -0.00354 -0.06526 0.02010 -0.03954 2.87970 D5 -1.04107 -0.00060 0.01424 0.00150 0.01800 -1.02307 D6 1.09044 -0.00594 -0.06941 0.00096 -0.06260 1.02784 D7 -0.90929 0.00478 0.05780 0.03500 0.09208 -0.81721 D8 1.41359 0.00772 0.13730 0.01640 0.14962 1.56320 D9 -2.73809 0.00238 0.05364 0.01586 0.06902 -2.66907 D10 2.83430 -0.00844 -0.12150 -0.02919 -0.14040 2.69390 D11 -1.12309 -0.00518 -0.03979 -0.04073 -0.07347 -1.19656 D12 0.72537 -0.00342 -0.03125 -0.03308 -0.05733 0.66804 D13 1.02469 0.00032 -0.01921 -0.00394 -0.02581 0.99888 D14 -2.93271 0.00358 0.06249 -0.01547 0.04112 -2.89158 D15 -1.08424 0.00533 0.07104 -0.00782 0.05726 -1.02698 D16 -1.42998 -0.00781 -0.14192 -0.01630 -0.15440 -1.58439 D17 0.89581 -0.00455 -0.06021 -0.02783 -0.08747 0.80834 D18 2.74427 -0.00280 -0.05167 -0.02019 -0.07134 2.67294 D19 2.61513 0.00008 -0.00171 0.02495 0.02515 2.64028 D20 -1.62759 0.00151 0.00513 0.00816 0.01567 -1.61192 D21 0.52604 -0.00075 0.00163 -0.02172 -0.02106 0.50498 D22 0.55773 -0.00150 -0.05534 0.05546 0.00749 0.56522 D23 2.59820 -0.00008 -0.04850 0.03866 -0.00200 2.59620 D24 -1.53136 -0.00234 -0.05200 0.00879 -0.03872 -1.57008 D25 -1.41264 0.00538 0.10857 0.05359 0.14871 -1.26392 D26 0.62783 0.00681 0.11541 0.03680 0.13923 0.76706 D27 2.78146 0.00455 0.11191 0.00692 0.10250 2.88396 D28 -0.53304 0.00032 -0.01085 0.02535 0.01532 -0.51772 D29 1.59144 0.00007 -0.02297 0.02982 0.00433 1.59577 D30 -2.65169 0.00148 -0.01631 0.01323 -0.00515 -2.65683 D31 -2.74846 -0.00589 -0.11665 -0.00935 -0.10974 -2.85820 D32 -0.62398 -0.00614 -0.12876 -0.00487 -0.12073 -0.74471 D33 1.41608 -0.00474 -0.12211 -0.02147 -0.13020 1.28588 D34 1.56014 0.00120 0.04762 -0.00587 0.03674 1.59688 D35 -2.59857 0.00095 0.03550 -0.00139 0.02575 -2.57281 D36 -0.55850 0.00236 0.04216 -0.01799 0.01628 -0.54223 D37 0.00693 0.00016 0.00682 -0.00332 0.00310 0.01003 D38 -2.08771 -0.00096 0.00363 0.01193 0.01712 -2.07059 D39 2.12443 0.00105 0.01239 0.00755 0.02120 2.14563 D40 -2.09968 -0.00064 -0.01530 -0.00199 -0.01912 -2.11880 D41 2.08887 -0.00175 -0.01849 0.01327 -0.00510 2.08376 D42 0.01782 0.00026 -0.00973 0.00888 -0.00102 0.01680 D43 2.11094 0.00141 -0.00537 -0.00777 -0.01499 2.09595 D44 0.01630 0.00029 -0.00857 0.00749 -0.00098 0.01532 D45 -2.05475 0.00230 0.00020 0.00311 0.00311 -2.05164 Item Value Threshold Converged? Maximum Force 0.012386 0.000450 NO RMS Force 0.005286 0.000300 NO Maximum Displacement 0.447933 0.001800 NO RMS Displacement 0.091522 0.001200 NO Predicted change in Energy=-2.049591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.006623 0.430130 -0.268549 2 15 0 -0.042875 -0.038887 1.968339 3 1 0 1.226586 -0.135673 2.605286 4 1 0 -0.861287 0.481968 3.011315 5 15 0 0.910077 -1.641509 -0.623927 6 1 0 0.853281 -2.453865 -1.792544 7 1 0 2.236602 -1.876488 -0.164205 8 17 0 -2.132652 -0.127182 -0.709163 9 17 0 1.362354 2.102527 -0.798154 10 6 0 -0.520426 -1.898078 1.939412 11 1 0 -0.095417 -2.376226 2.824034 12 1 0 -1.607619 -1.934831 2.015835 13 6 0 -0.060778 -2.680154 0.665848 14 1 0 -0.936579 -3.067055 0.142148 15 1 0 0.559008 -3.523861 0.971541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.285818 0.000000 3 H 3.178029 1.423587 0.000000 4 H 3.389786 1.424390 2.214849 0.000000 5 P 2.293103 3.193174 3.577085 4.567479 0.000000 6 H 3.373340 4.558449 4.985406 5.885228 1.424364 7 H 3.219229 3.622229 3.423544 5.024257 1.423456 8 Cl 2.241593 3.397644 4.719124 3.978616 3.399802 9 Cl 2.225194 3.770120 4.075705 4.699239 3.775277 10 C 3.249560 1.919761 2.569341 2.632447 2.946672 11 H 4.177032 2.489605 2.610675 2.964946 3.665961 12 H 3.657136 2.458716 3.408393 2.718255 3.659668 13 C 3.248061 2.945013 3.448639 4.017592 1.919600 14 H 3.641950 3.647394 4.397651 4.564356 2.455442 15 H 4.182321 3.674359 3.820288 4.714295 2.492392 6 7 8 9 10 6 H 0.000000 7 H 2.213239 0.000000 8 Cl 3.937381 4.737873 0.000000 9 Cl 4.691340 4.122956 4.146636 0.000000 10 C 4.015404 3.467979 3.570756 5.200382 0.000000 11 H 4.713688 3.823300 4.657468 5.941766 1.091703 12 H 4.563899 4.419730 3.311928 5.748003 1.090495 13 C 2.632565 2.571541 3.563844 5.200255 1.563613 14 H 2.706037 3.402996 3.286058 5.735316 2.183999 15 H 2.978532 2.611145 4.648358 5.952598 2.178331 11 12 13 14 15 11 H 0.000000 12 H 1.770528 0.000000 13 C 2.179757 2.184190 0.000000 14 H 2.894359 2.289744 1.091321 0.000000 15 H 2.275318 2.882679 1.090607 1.770126 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 -0.703801 0.199217 -0.002400 2 15 0 0.663112 -0.712526 -1.591499 3 1 0 0.662866 -2.133809 -1.672452 4 1 0 0.888292 -0.336324 -2.946730 5 15 0 0.670786 -0.692969 1.601606 6 1 0 0.887574 -0.249993 2.937865 7 1 0 0.697956 -2.108323 1.750817 8 17 0 0.182374 2.258172 -0.014213 9 17 0 -2.751128 -0.672478 0.006990 10 6 0 2.383879 -0.445967 -0.783174 11 1 0 3.053405 -1.234867 -1.131293 12 1 0 2.752056 0.509623 -1.157969 13 6 0 2.385491 -0.428081 0.780336 14 1 0 2.740069 0.542452 1.131508 15 1 0 3.068353 -1.196923 1.143659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1356044 0.7267594 0.6847567 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.2609494888 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.88D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.023559 -0.000421 0.013999 Ang= 3.14 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.93454119 A.U. after 20 cycles NFock= 20 Conv=0.86D-08 -V/T= 2.0039 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 0.002401291 0.008563163 -0.004583844 2 15 -0.004608326 0.001116924 0.003662836 3 1 0.000326090 0.002339408 -0.000760768 4 1 0.000499017 -0.002349056 0.000960223 5 15 -0.002098997 -0.003557249 -0.004404444 6 1 0.000180258 -0.002029501 0.001998257 7 1 0.000861939 0.002228159 -0.001485519 8 17 0.001166200 -0.001362783 0.001039150 9 17 -0.000505814 -0.005548380 0.003338009 10 6 0.002017731 -0.000195964 0.001796846 11 1 -0.000622714 0.000969552 0.001093667 12 1 -0.000766847 0.000802213 -0.000942726 13 6 0.000809209 -0.001012568 0.000063613 14 1 -0.000474268 0.001087269 -0.000375930 15 1 0.000815230 -0.001051186 -0.001399369 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563163 RMS 0.002434902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005270298 RMS 0.001530681 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.75D-02 DEPred=-2.05D-02 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 1.4270D+00 2.0574D+00 Trust test= 8.56D-01 RLast= 6.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.01456 0.02940 0.03402 0.04393 Eigenvalues --- 0.04706 0.04784 0.05101 0.05910 0.06481 Eigenvalues --- 0.06882 0.07203 0.07652 0.08064 0.08601 Eigenvalues --- 0.09558 0.09737 0.10213 0.10900 0.11302 Eigenvalues --- 0.12437 0.12637 0.13443 0.13506 0.14024 Eigenvalues --- 0.14308 0.14966 0.15905 0.21049 0.21188 Eigenvalues --- 0.22351 0.24348 0.25638 0.25638 0.25645 Eigenvalues --- 0.36724 0.37230 0.37230 0.37247 RFO step: Lambda=-1.83850127D-03 EMin= 3.33117430D-03 Quartic linear search produced a step of 0.14387. Iteration 1 RMS(Cart)= 0.02708660 RMS(Int)= 0.00078555 Iteration 2 RMS(Cart)= 0.00060274 RMS(Int)= 0.00054419 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00054419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31957 0.00238 0.00525 0.02133 0.02678 4.34635 R2 4.33334 0.00211 0.00459 0.01852 0.02331 4.35664 R3 4.23600 -0.00098 -0.01028 0.00015 -0.01014 4.22586 R4 4.20501 -0.00527 -0.01335 -0.02844 -0.04180 4.16321 R5 2.69019 -0.00021 -0.00407 0.00176 -0.00231 2.68788 R6 2.69171 -0.00044 -0.00479 0.00110 -0.00369 2.68802 R7 3.62782 0.00012 0.00548 -0.00420 0.00117 3.62899 R8 2.69166 -0.00049 -0.00504 0.00101 -0.00403 2.68763 R9 2.68994 -0.00004 -0.00422 0.00253 -0.00169 2.68825 R10 3.62752 0.00032 0.00569 -0.00258 0.00298 3.63050 R11 2.06302 0.00022 -0.00254 0.00178 -0.00076 2.06226 R12 2.06074 0.00068 -0.00281 0.00315 0.00034 2.06108 R13 2.95480 0.00395 -0.01381 0.01875 0.00465 2.95945 R14 2.06230 0.00018 -0.00236 0.00176 -0.00060 2.06170 R15 2.06095 0.00088 -0.00325 0.00379 0.00054 2.06149 A1 1.54342 0.00314 -0.01461 0.01803 0.00289 1.54631 A2 1.69743 -0.00214 -0.01282 -0.01004 -0.02368 1.67375 A3 1.97891 -0.00142 0.00357 -0.01096 -0.00761 1.97130 A4 1.69520 -0.00244 -0.01372 -0.01315 -0.02762 1.66757 A5 1.97813 -0.00128 0.00408 -0.00955 -0.00571 1.97242 A6 2.37977 0.00401 0.02010 0.02469 0.04511 2.42487 A7 2.02378 -0.00160 -0.00070 -0.02346 -0.02436 1.99942 A8 2.27922 0.00275 0.01888 0.02427 0.04447 2.32368 A9 1.75983 -0.00206 0.01575 -0.00497 0.01058 1.77041 A10 1.78197 -0.00076 -0.00930 -0.00391 -0.01460 1.76737 A11 1.73425 0.00170 -0.00443 0.00956 0.00521 1.73946 A12 1.79490 0.00005 -0.02710 -0.00056 -0.02887 1.76603 A13 2.24780 0.00284 0.01874 0.02655 0.04661 2.29440 A14 2.06193 -0.00183 0.00003 -0.02717 -0.02732 2.03460 A15 1.75433 -0.00192 0.01556 -0.00535 0.01008 1.76441 A16 1.78031 -0.00070 -0.00936 -0.00300 -0.01390 1.76641 A17 1.79517 -0.00013 -0.02652 -0.00243 -0.03017 1.76501 A18 1.73656 0.00184 -0.00594 0.01340 0.00749 1.74404 A19 1.89137 -0.00112 0.00059 -0.00087 -0.00040 1.89097 A20 1.85416 -0.00086 0.00231 -0.01764 -0.01541 1.83875 A21 2.00814 0.00149 -0.00444 0.01113 0.00636 2.01450 A22 1.89292 0.00033 -0.00244 0.00211 -0.00030 1.89262 A23 1.90338 0.00077 0.00707 0.01234 0.01971 1.92310 A24 1.91060 -0.00069 -0.00325 -0.00801 -0.01149 1.89911 A25 2.01010 0.00117 -0.00421 0.00949 0.00503 2.01513 A26 1.84967 -0.00072 0.00023 -0.01219 -0.01195 1.83772 A27 1.89599 -0.00113 0.00241 -0.00630 -0.00399 1.89200 A28 1.90951 -0.00054 0.00071 -0.01106 -0.01061 1.89890 A29 1.90255 0.00084 0.00303 0.01658 0.01995 1.92250 A30 1.89263 0.00030 -0.00228 0.00246 0.00016 1.89279 D1 1.18696 0.00189 0.01165 0.02768 0.03863 1.22559 D2 -2.71581 0.00192 0.01993 0.01739 0.03635 -2.67947 D3 -0.66490 0.00162 0.00833 0.02732 0.03513 -0.62978 D4 2.87970 -0.00015 -0.00569 0.01680 0.01147 2.89117 D5 -1.02307 -0.00012 0.00259 0.00650 0.00918 -1.01389 D6 1.02784 -0.00042 -0.00901 0.01644 0.00797 1.03580 D7 -0.81721 0.00209 0.01325 0.03171 0.04486 -0.77235 D8 1.56320 0.00211 0.02153 0.02142 0.04258 1.60578 D9 -2.66907 0.00181 0.00993 0.03135 0.04136 -2.62771 D10 2.69390 -0.00191 -0.02020 -0.01750 -0.03673 2.65718 D11 -1.19656 -0.00190 -0.01057 -0.02769 -0.03754 -1.23410 D12 0.66804 -0.00154 -0.00825 -0.02472 -0.03243 0.63562 D13 0.99888 -0.00017 -0.00371 -0.00975 -0.01358 0.98529 D14 -2.89158 -0.00015 0.00592 -0.01994 -0.01440 -2.90598 D15 -1.02698 0.00020 0.00824 -0.01697 -0.00928 -1.03627 D16 -1.58439 -0.00224 -0.02221 -0.02287 -0.04473 -1.62912 D17 0.80834 -0.00223 -0.01258 -0.03305 -0.04554 0.76279 D18 2.67294 -0.00187 -0.01026 -0.03008 -0.04043 2.63251 D19 2.64028 -0.00052 0.00362 -0.00230 0.00147 2.64175 D20 -1.61192 -0.00112 0.00225 -0.00936 -0.00690 -1.61882 D21 0.50498 -0.00169 -0.00303 -0.02535 -0.02856 0.47642 D22 0.56522 0.00126 0.00108 0.02106 0.02256 0.58778 D23 2.59620 0.00066 -0.00029 0.01400 0.01419 2.61040 D24 -1.57008 0.00009 -0.00557 -0.00199 -0.00746 -1.57755 D25 -1.26392 0.00158 0.02140 0.02263 0.04303 -1.22089 D26 0.76706 0.00097 0.02003 0.01557 0.03467 0.80173 D27 2.88396 0.00041 0.01475 -0.00042 0.01301 2.89697 D28 -0.51772 0.00159 0.00220 0.01619 0.01858 -0.49914 D29 1.59577 0.00111 0.00062 -0.00076 -0.00029 1.59547 D30 -2.65683 0.00054 -0.00074 -0.00727 -0.00811 -2.66494 D31 -2.85820 -0.00061 -0.01579 -0.01004 -0.02451 -2.88271 D32 -0.74471 -0.00109 -0.01737 -0.02699 -0.04338 -0.78809 D33 1.28588 -0.00166 -0.01873 -0.03351 -0.05120 1.23468 D34 1.59688 -0.00036 0.00529 -0.01007 -0.00496 1.59193 D35 -2.57281 -0.00083 0.00371 -0.02701 -0.02383 -2.59664 D36 -0.54223 -0.00141 0.00234 -0.03353 -0.03165 -0.57387 D37 0.01003 0.00004 0.00045 0.00591 0.00634 0.01638 D38 -2.07059 0.00059 0.00246 0.02346 0.02613 -2.04445 D39 2.14563 0.00004 0.00305 0.01719 0.02050 2.16614 D40 -2.11880 -0.00012 -0.00275 -0.01019 -0.01324 -2.13204 D41 2.08376 0.00042 -0.00073 0.00736 0.00655 2.09032 D42 0.01680 -0.00012 -0.00015 0.00109 0.00092 0.01772 D43 2.09595 -0.00057 -0.00216 -0.01533 -0.01767 2.07828 D44 0.01532 -0.00003 -0.00014 0.00222 0.00212 0.01745 D45 -2.05164 -0.00057 0.00045 -0.00405 -0.00351 -2.05515 Item Value Threshold Converged? Maximum Force 0.005270 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.099298 0.001800 NO RMS Displacement 0.026979 0.001200 NO Predicted change in Energy=-1.380414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.001844 0.453130 -0.280618 2 15 0 -0.066473 -0.027877 1.967473 3 1 0 1.207291 -0.092777 2.597105 4 1 0 -0.881727 0.435739 3.036935 5 15 0 0.893046 -1.641797 -0.644033 6 1 0 0.836649 -2.506411 -1.771864 7 1 0 2.229075 -1.850418 -0.202237 8 17 0 -2.113301 -0.135107 -0.705892 9 17 0 1.403144 2.081624 -0.768376 10 6 0 -0.509948 -1.896200 1.943826 11 1 0 -0.091365 -2.359925 2.838635 12 1 0 -1.597804 -1.935653 2.011534 13 6 0 -0.054797 -2.679097 0.666133 14 1 0 -0.939634 -3.055016 0.150344 15 1 0 0.567655 -3.529398 0.948252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.299989 0.000000 3 H 3.167398 1.422366 0.000000 4 H 3.433243 1.422437 2.199268 0.000000 5 P 2.305435 3.216423 3.605994 4.584266 0.000000 6 H 3.417542 4.576178 5.005087 5.893522 1.422231 7 H 3.205158 3.646757 3.459719 5.039428 1.422562 8 Cl 2.236229 3.368662 4.683793 3.981381 3.363341 9 Cl 2.203076 3.754283 4.011589 4.733917 3.760257 10 C 3.275582 1.920380 2.574494 2.602123 2.954678 11 H 4.201394 2.489576 2.623891 2.911997 3.689681 12 H 3.676836 2.446737 3.406999 2.680990 3.652769 13 C 3.272673 2.953403 3.465627 4.000840 1.921179 14 H 3.657759 3.637023 4.401226 4.530025 2.446822 15 H 4.206043 3.701564 3.864998 4.710160 2.490841 6 7 8 9 10 6 H 0.000000 7 H 2.198388 0.000000 8 Cl 3.932122 4.695976 0.000000 9 Cl 4.730536 4.057540 4.157306 0.000000 10 C 3.999004 3.479932 3.562751 5.180642 0.000000 11 H 4.705250 3.858879 4.647764 5.913666 1.091300 12 H 4.535023 4.421883 3.300319 5.733420 1.090675 13 C 2.601600 2.580087 3.548489 5.181494 1.566075 14 H 2.674142 3.408238 3.261365 5.719942 2.178086 15 H 2.918543 2.627341 4.630867 5.926924 2.195388 11 12 13 14 15 11 H 0.000000 12 H 1.770158 0.000000 13 C 2.196128 2.178001 0.000000 14 H 2.903381 2.269403 1.091004 0.000000 15 H 2.318517 2.891332 1.090894 1.770202 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 -0.722731 0.216875 -0.009964 2 15 0 0.651117 -0.753179 -1.578877 3 1 0 0.593044 -2.173821 -1.617982 4 1 0 0.941964 -0.449506 -2.937743 5 15 0 0.660018 -0.618623 1.634718 6 1 0 0.947203 -0.155600 2.948444 7 1 0 0.628314 -2.026169 1.838405 8 17 0 0.230827 2.238111 -0.087761 9 17 0 -2.740077 -0.667600 0.029576 10 6 0 2.376740 -0.523282 -0.768176 11 1 0 3.025327 -1.333588 -1.105334 12 1 0 2.761125 0.415600 -1.168576 13 6 0 2.379557 -0.444034 0.795889 14 1 0 2.748574 0.537360 1.097524 15 1 0 3.043336 -1.204532 1.209518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1367783 0.7258579 0.6891724 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.8494492452 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.88D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.017275 -0.000005 0.005781 Ang= 2.09 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -3176.93629127 A.U. after 17 cycles NFock= 17 Conv=0.94D-08 -V/T= 2.0039 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 0.000885367 0.000927083 -0.000456223 2 15 -0.002953046 -0.000075701 0.001482354 3 1 0.001132263 0.001576934 -0.000467314 4 1 -0.000257788 -0.000284882 0.000765626 5 15 -0.002413794 -0.002097462 -0.001904315 6 1 0.000090827 -0.000872432 -0.000084740 7 1 0.001223876 0.001740723 -0.000500998 8 17 -0.001313146 -0.000643621 -0.000319048 9 17 0.001740129 -0.001641660 0.001731218 10 6 0.001727736 -0.000133821 -0.000855133 11 1 0.000324294 -0.000018849 0.000225159 12 1 -0.000809249 0.000352419 -0.000261458 13 6 0.000568052 0.001136074 0.001078268 14 1 -0.000426730 0.000364970 -0.000624259 15 1 0.000481211 -0.000329775 0.000190863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953046 RMS 0.001120119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002447410 RMS 0.000904131 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 Update second derivatives using D2CorX and points 5 6 DE= -1.75D-03 DEPred=-1.38D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.4000D+00 6.6802D-01 Trust test= 1.27D+00 RLast= 2.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.01477 0.02284 0.02911 0.04365 Eigenvalues --- 0.04603 0.04790 0.05115 0.05923 0.06448 Eigenvalues --- 0.06875 0.06973 0.07598 0.08167 0.08661 Eigenvalues --- 0.09558 0.09731 0.10268 0.10934 0.11640 Eigenvalues --- 0.12672 0.12809 0.13476 0.13703 0.13991 Eigenvalues --- 0.14347 0.15776 0.15871 0.19268 0.21105 Eigenvalues --- 0.22589 0.23881 0.25638 0.25638 0.25639 Eigenvalues --- 0.36627 0.37227 0.37231 0.37250 RFO step: Lambda=-8.34775273D-04 EMin= 3.29813500D-03 Quartic linear search produced a step of 0.62912. Iteration 1 RMS(Cart)= 0.03220612 RMS(Int)= 0.00064371 Iteration 2 RMS(Cart)= 0.00065244 RMS(Int)= 0.00018025 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34635 0.00017 0.01685 -0.00217 0.01468 4.36103 R2 4.35664 -0.00022 0.01466 -0.00634 0.00831 4.36495 R3 4.22586 0.00147 -0.00638 0.01587 0.00949 4.23535 R4 4.16321 -0.00049 -0.02630 0.00514 -0.02116 4.14205 R5 2.68788 0.00074 -0.00145 0.00418 0.00273 2.69061 R6 2.68802 0.00063 -0.00232 0.00374 0.00142 2.68943 R7 3.62899 -0.00017 0.00074 -0.00166 -0.00094 3.62805 R8 2.68763 0.00060 -0.00254 0.00360 0.00107 2.68870 R9 2.68825 0.00073 -0.00106 0.00391 0.00285 2.69110 R10 3.63050 -0.00030 0.00188 -0.00317 -0.00127 3.62923 R11 2.06226 0.00032 -0.00048 0.00088 0.00040 2.06266 R12 2.06108 0.00078 0.00021 0.00246 0.00268 2.06375 R13 2.95945 0.00058 0.00293 -0.00517 -0.00224 2.95721 R14 2.06170 0.00052 -0.00038 0.00186 0.00148 2.06318 R15 2.06149 0.00058 0.00034 0.00134 0.00168 2.06317 A1 1.54631 0.00245 0.00182 0.01600 0.01728 1.56359 A2 1.67375 -0.00015 -0.01490 0.00594 -0.00871 1.66504 A3 1.97130 -0.00180 -0.00478 -0.01739 -0.02204 1.94927 A4 1.66757 -0.00049 -0.01738 0.00168 -0.01552 1.65205 A5 1.97242 -0.00165 -0.00359 -0.01584 -0.01928 1.95314 A6 2.42487 0.00215 0.02838 0.01397 0.04227 2.46714 A7 1.99942 -0.00119 -0.01533 -0.02129 -0.03646 1.96296 A8 2.32368 0.00127 0.02797 0.01064 0.03898 2.36266 A9 1.77041 -0.00202 0.00665 -0.00578 0.00024 1.77065 A10 1.76737 -0.00015 -0.00918 0.00264 -0.00635 1.76102 A11 1.73946 0.00125 0.00328 0.00727 0.01073 1.75019 A12 1.76603 0.00122 -0.01816 0.01106 -0.00752 1.75852 A13 2.29440 0.00132 0.02932 0.01210 0.04183 2.33624 A14 2.03460 -0.00140 -0.01719 -0.02489 -0.04197 1.99263 A15 1.76441 -0.00186 0.00634 -0.00500 0.00081 1.76522 A16 1.76641 -0.00004 -0.00875 0.00428 -0.00422 1.76219 A17 1.76501 0.00115 -0.01898 0.01128 -0.00818 1.75683 A18 1.74404 0.00125 0.00471 0.00751 0.01238 1.75642 A19 1.89097 -0.00038 -0.00025 0.00023 -0.00017 1.89080 A20 1.83875 -0.00057 -0.00969 -0.00173 -0.01140 1.82735 A21 2.01450 0.00114 0.00400 0.00767 0.01139 2.02589 A22 1.89262 0.00034 -0.00019 0.00317 0.00299 1.89561 A23 1.92310 -0.00032 0.01240 -0.00699 0.00545 1.92855 A24 1.89911 -0.00024 -0.00723 -0.00214 -0.00935 1.88976 A25 2.01513 0.00106 0.00316 0.00791 0.01088 2.02601 A26 1.83772 -0.00069 -0.00752 -0.00467 -0.01212 1.82560 A27 1.89200 -0.00029 -0.00251 0.00160 -0.00110 1.89090 A28 1.89890 -0.00008 -0.00667 -0.00078 -0.00750 1.89140 A29 1.92250 -0.00038 0.01255 -0.00761 0.00505 1.92755 A30 1.89279 0.00035 0.00010 0.00372 0.00380 1.89659 D1 1.22559 0.00067 0.02430 0.01850 0.04271 1.26830 D2 -2.67947 0.00026 0.02287 0.00256 0.02520 -2.65427 D3 -0.62978 0.00072 0.02210 0.02055 0.04267 -0.58711 D4 2.89117 0.00042 0.00721 0.02172 0.02887 2.92003 D5 -1.01389 0.00002 0.00578 0.00579 0.01136 -1.00253 D6 1.03580 0.00047 0.00501 0.02377 0.02883 1.06463 D7 -0.77235 0.00166 0.02822 0.03151 0.05980 -0.71255 D8 1.60578 0.00126 0.02679 0.01558 0.04229 1.64807 D9 -2.62771 0.00171 0.02602 0.03356 0.05976 -2.56796 D10 2.65718 -0.00013 -0.02311 -0.00023 -0.02310 2.63407 D11 -1.23410 -0.00056 -0.02362 -0.01633 -0.03988 -1.27398 D12 0.63562 -0.00069 -0.02040 -0.01938 -0.03982 0.59580 D13 0.98529 -0.00021 -0.00855 -0.00770 -0.01599 0.96930 D14 -2.90598 -0.00065 -0.00906 -0.02379 -0.03277 -2.93875 D15 -1.03627 -0.00077 -0.00584 -0.02684 -0.03271 -1.06897 D16 -1.62912 -0.00127 -0.02814 -0.01469 -0.04273 -1.67185 D17 0.76279 -0.00170 -0.02865 -0.03078 -0.05951 0.70328 D18 2.63251 -0.00182 -0.02543 -0.03383 -0.05945 2.57306 D19 2.64175 -0.00076 0.00092 -0.02205 -0.02114 2.62061 D20 -1.61882 -0.00083 -0.00434 -0.01917 -0.02346 -1.64228 D21 0.47642 -0.00086 -0.01796 -0.01854 -0.03661 0.43981 D22 0.58778 0.00071 0.01419 -0.00001 0.01418 0.60195 D23 2.61040 0.00064 0.00893 0.00287 0.01185 2.62225 D24 -1.57755 0.00061 -0.00470 0.00350 -0.00130 -1.57885 D25 -1.22089 0.00028 0.02707 -0.00701 0.01992 -1.20097 D26 0.80173 0.00021 0.02181 -0.00413 0.01759 0.81932 D27 2.89697 0.00019 0.00818 -0.00350 0.00445 2.90142 D28 -0.49914 0.00087 0.01169 0.01468 0.02655 -0.47259 D29 1.59547 0.00091 -0.00018 0.01507 0.01490 1.61037 D30 -2.66494 0.00083 -0.00510 0.01775 0.01273 -2.65222 D31 -2.88271 -0.00027 -0.01542 -0.00210 -0.01728 -2.89999 D32 -0.78809 -0.00023 -0.02729 -0.00172 -0.02893 -0.81702 D33 1.23468 -0.00031 -0.03221 0.00096 -0.03110 1.20358 D34 1.59193 -0.00080 -0.00312 -0.01098 -0.01396 1.57797 D35 -2.59664 -0.00076 -0.01499 -0.01060 -0.02561 -2.62225 D36 -0.57387 -0.00084 -0.01991 -0.00792 -0.02778 -0.60166 D37 0.01638 -0.00003 0.00399 0.00225 0.00631 0.02268 D38 -2.04445 0.00023 0.01644 0.00373 0.02033 -2.02412 D39 2.16614 0.00007 0.01290 0.00416 0.01729 2.18342 D40 -2.13204 -0.00011 -0.00833 0.00184 -0.00664 -2.13868 D41 2.09032 0.00014 0.00412 0.00332 0.00738 2.09770 D42 0.01772 -0.00001 0.00058 0.00375 0.00434 0.02206 D43 2.07828 -0.00020 -0.01112 0.00341 -0.00780 2.07048 D44 0.01745 0.00006 0.00134 0.00488 0.00622 0.02367 D45 -2.05515 -0.00009 -0.00221 0.00532 0.00318 -2.05197 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.124802 0.001800 NO RMS Displacement 0.032209 0.001200 NO Predicted change in Energy=-7.341118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.005403 0.458187 -0.283959 2 15 0 -0.100053 -0.017083 1.971866 3 1 0 1.185106 -0.037195 2.584397 4 1 0 -0.910323 0.411696 3.060476 5 15 0 0.868209 -1.649275 -0.670618 6 1 0 0.817924 -2.548180 -1.772339 7 1 0 2.218538 -1.812864 -0.248930 8 17 0 -2.112616 -0.129101 -0.722484 9 17 0 1.469186 2.032388 -0.712409 10 6 0 -0.497358 -1.895249 1.947505 11 1 0 -0.068113 -2.348648 2.842813 12 1 0 -1.585890 -1.949159 2.017189 13 6 0 -0.048211 -2.676789 0.668313 14 1 0 -0.940472 -3.052751 0.163811 15 1 0 0.582324 -3.525162 0.941587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.307759 0.000000 3 H 3.140791 1.423809 0.000000 4 H 3.467847 1.423186 2.195217 0.000000 5 P 2.309834 3.253353 3.646142 4.618640 0.000000 6 H 3.451624 4.611747 5.041927 5.924846 1.422796 7 H 3.171257 3.678673 3.499819 5.068591 1.424069 8 Cl 2.241253 3.364889 4.671068 4.006090 3.346481 9 Cl 2.191880 3.724000 3.902923 4.745879 3.730624 10 C 3.281899 1.919883 2.586249 2.594463 2.963080 11 H 4.202432 2.489129 2.641998 2.894165 3.702704 12 H 3.690909 2.437762 3.414052 2.668047 3.651963 13 C 3.276854 2.962428 3.487106 4.000553 1.920506 14 H 3.663586 3.631894 4.412585 4.515968 2.436667 15 H 4.207359 3.719373 3.902318 4.713442 2.489957 6 7 8 9 10 6 H 0.000000 7 H 2.196175 0.000000 8 Cl 3.942360 4.670997 0.000000 9 Cl 4.746493 3.944909 4.183473 0.000000 10 C 3.999191 3.493882 3.585690 5.135053 0.000000 11 H 4.703670 3.882617 4.670944 5.847766 1.091512 12 H 4.527435 4.430298 3.331044 5.712872 1.092091 13 C 2.592974 2.593425 3.561853 5.136656 1.564887 14 H 2.663687 3.418629 3.272181 5.694985 2.172033 15 H 2.894028 2.650753 4.643820 5.865883 2.198682 11 12 13 14 15 11 H 0.000000 12 H 1.773385 0.000000 13 C 2.199210 2.171030 0.000000 14 H 2.904105 2.251552 1.091788 0.000000 15 H 2.328501 2.888227 1.091782 1.773983 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 -0.726939 0.238939 -0.025799 2 15 0 0.631598 -0.834870 -1.551269 3 1 0 0.486715 -2.250595 -1.506958 4 1 0 0.967273 -0.641452 -2.920711 5 15 0 0.642364 -0.493554 1.684112 6 1 0 0.979020 0.021695 2.966895 7 1 0 0.521681 -1.882719 1.973297 8 17 0 0.275007 2.234425 -0.219072 9 17 0 -2.716620 -0.675453 0.071135 10 6 0 2.355602 -0.641043 -0.728958 11 1 0 2.970484 -1.496381 -1.014816 12 1 0 2.778548 0.258757 -1.180775 13 6 0 2.359738 -0.458191 0.825204 14 1 0 2.761650 0.530756 1.054224 15 1 0 2.994886 -1.211126 1.296017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1213358 0.7297709 0.6943145 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.7080914836 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= 115 RedAO= T EigKep= 4.86D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999512 0.030577 0.000273 0.006458 Ang= 3.58 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.93725737 A.U. after 20 cycles NFock= 20 Conv=0.61D-08 -V/T= 2.0039 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 -0.002081227 -0.004068186 0.001336885 2 15 -0.000470733 0.000111922 -0.000818228 3 1 0.000489842 0.000583858 -0.000314189 4 1 -0.000408609 0.000204580 0.000087101 5 15 -0.001086306 0.000573553 0.000007473 6 1 -0.000183634 0.000053726 -0.000416072 7 1 0.000336538 0.000809835 -0.000030160 8 17 -0.001034878 0.000273634 -0.000622206 9 17 0.002922053 0.000623752 0.000758426 10 6 0.000578291 0.000295110 -0.000887189 11 1 0.000226310 -0.000226369 -0.000159832 12 1 0.000008300 -0.000003997 0.000607814 13 6 0.000670336 0.000994907 0.000467176 14 1 0.000180081 -0.000355149 -0.000370260 15 1 -0.000146367 0.000128824 0.000353261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068186 RMS 0.000963962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253253 RMS 0.000680106 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 5 6 7 DE= -9.66D-04 DEPred=-7.34D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.4000D+00 6.7681D-01 Trust test= 1.32D+00 RLast= 2.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00324 0.01321 0.01613 0.02881 0.04317 Eigenvalues --- 0.04541 0.04791 0.05117 0.05894 0.06435 Eigenvalues --- 0.06652 0.06942 0.07626 0.08186 0.08761 Eigenvalues --- 0.09667 0.09775 0.10368 0.10967 0.11906 Eigenvalues --- 0.12756 0.12807 0.13498 0.13920 0.14136 Eigenvalues --- 0.14351 0.15741 0.17809 0.19914 0.21206 Eigenvalues --- 0.23302 0.23795 0.25638 0.25638 0.25650 Eigenvalues --- 0.36695 0.37230 0.37232 0.37270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.50303718D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59973 -0.59973 Iteration 1 RMS(Cart)= 0.03369554 RMS(Int)= 0.00067411 Iteration 2 RMS(Cart)= 0.00072078 RMS(Int)= 0.00015859 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36103 -0.00171 0.00881 -0.01240 -0.00361 4.35743 R2 4.36495 -0.00211 0.00499 -0.01634 -0.01137 4.35358 R3 4.23535 0.00103 0.00569 0.00288 0.00857 4.24393 R4 4.14205 0.00225 -0.01269 0.01259 -0.00010 4.14195 R5 2.69061 0.00031 0.00164 -0.00022 0.00142 2.69203 R6 2.68943 0.00035 0.00085 -0.00001 0.00084 2.69027 R7 3.62805 -0.00026 -0.00056 -0.00194 -0.00253 3.62552 R8 2.68870 0.00030 0.00064 -0.00032 0.00032 2.68902 R9 2.69110 0.00021 0.00171 -0.00061 0.00110 2.69220 R10 3.62923 -0.00037 -0.00076 -0.00224 -0.00295 3.62628 R11 2.06266 0.00005 0.00024 -0.00019 0.00005 2.06271 R12 2.06375 0.00003 0.00161 -0.00054 0.00107 2.06482 R13 2.95721 0.00004 -0.00135 0.00170 0.00037 2.95758 R14 2.06318 0.00015 0.00089 -0.00005 0.00084 2.06402 R15 2.06317 -0.00010 0.00101 -0.00067 0.00034 2.06351 A1 1.56359 0.00103 0.01036 0.00821 0.01816 1.58176 A2 1.66504 0.00095 -0.00522 0.00751 0.00245 1.66749 A3 1.94927 -0.00166 -0.01322 -0.01541 -0.02846 1.92080 A4 1.65205 0.00082 -0.00931 0.00614 -0.00311 1.64894 A5 1.95314 -0.00155 -0.01156 -0.01385 -0.02523 1.92791 A6 2.46714 0.00084 0.02535 0.00980 0.03514 2.50228 A7 1.96296 -0.00055 -0.02187 -0.01042 -0.03204 1.93091 A8 2.36266 0.00017 0.02338 0.00449 0.02803 2.39070 A9 1.77065 -0.00063 0.00014 0.00172 0.00110 1.77175 A10 1.76102 0.00021 -0.00381 0.00203 -0.00158 1.75944 A11 1.75019 0.00014 0.00643 -0.00217 0.00428 1.75447 A12 1.75852 0.00081 -0.00451 0.00442 -0.00042 1.75810 A13 2.33624 0.00008 0.02509 0.00366 0.02896 2.36520 A14 1.99263 -0.00061 -0.02517 -0.01120 -0.03620 1.95643 A15 1.76522 -0.00055 0.00048 0.00123 0.00111 1.76633 A16 1.76219 0.00030 -0.00253 0.00344 0.00115 1.76334 A17 1.75683 0.00088 -0.00490 0.00512 -0.00024 1.75659 A18 1.75642 0.00007 0.00742 -0.00129 0.00609 1.76252 A19 1.89080 0.00013 -0.00010 -0.00107 -0.00111 1.88969 A20 1.82735 -0.00014 -0.00684 0.00175 -0.00504 1.82231 A21 2.02589 0.00008 0.00683 0.00067 0.00721 2.03310 A22 1.89561 -0.00008 0.00179 -0.00352 -0.00177 1.89384 A23 1.92855 -0.00033 0.00327 -0.00351 -0.00020 1.92835 A24 1.88976 0.00034 -0.00560 0.00568 0.00019 1.88995 A25 2.02601 0.00014 0.00652 0.00088 0.00721 2.03321 A26 1.82560 -0.00024 -0.00727 0.00046 -0.00670 1.81889 A27 1.89090 0.00019 -0.00066 0.00007 -0.00064 1.89026 A28 1.89140 0.00035 -0.00450 0.00480 0.00033 1.89173 A29 1.92755 -0.00040 0.00303 -0.00327 -0.00015 1.92740 A30 1.89659 -0.00004 0.00228 -0.00301 -0.00076 1.89583 D1 1.26830 -0.00036 0.02562 0.00892 0.03454 1.30284 D2 -2.65427 -0.00067 0.01511 0.00116 0.01613 -2.63814 D3 -0.58711 -0.00002 0.02559 0.01399 0.03966 -0.54745 D4 2.92003 0.00057 0.01731 0.01587 0.03319 2.95322 D5 -1.00253 0.00025 0.00681 0.00811 0.01477 -0.98776 D6 1.06463 0.00090 0.01729 0.02094 0.03831 1.10294 D7 -0.71255 0.00116 0.03586 0.02300 0.05895 -0.65360 D8 1.64807 0.00085 0.02536 0.01524 0.04053 1.68860 D9 -2.56796 0.00150 0.03584 0.02808 0.06407 -2.50389 D10 2.63407 0.00080 -0.01385 0.00089 -0.01281 2.62127 D11 -1.27398 0.00044 -0.02392 -0.00642 -0.03038 -1.30436 D12 0.59580 0.00002 -0.02388 -0.01110 -0.03508 0.56072 D13 0.96930 -0.00023 -0.00959 -0.00732 -0.01670 0.95261 D14 -2.93875 -0.00059 -0.01965 -0.01462 -0.03427 -2.97302 D15 -1.06897 -0.00101 -0.01962 -0.01931 -0.03897 -1.10794 D16 -1.67185 -0.00082 -0.02563 -0.01464 -0.04015 -1.71200 D17 0.70328 -0.00118 -0.03569 -0.02194 -0.05773 0.64556 D18 2.57306 -0.00160 -0.03565 -0.02663 -0.06243 2.51064 D19 2.62061 -0.00048 -0.01268 -0.02142 -0.03406 2.58655 D20 -1.64228 -0.00058 -0.01407 -0.02507 -0.03906 -1.68134 D21 0.43981 -0.00021 -0.02196 -0.01632 -0.03827 0.40154 D22 0.60195 0.00025 0.00850 -0.01018 -0.00166 0.60029 D23 2.62225 0.00015 0.00711 -0.01383 -0.00666 2.61559 D24 -1.57885 0.00053 -0.00078 -0.00508 -0.00588 -1.58472 D25 -1.20097 -0.00019 0.01195 -0.01280 -0.00093 -1.20190 D26 0.81932 -0.00029 0.01055 -0.01645 -0.00593 0.81340 D27 2.90142 0.00009 0.00267 -0.00770 -0.00514 2.89627 D28 -0.47259 0.00020 0.01592 0.00561 0.02163 -0.45096 D29 1.61037 0.00056 0.00894 0.01245 0.02140 1.63178 D30 -2.65222 0.00047 0.00763 0.00927 0.01696 -2.63526 D31 -2.89999 -0.00006 -0.01036 -0.00185 -0.01208 -2.91207 D32 -0.81702 0.00030 -0.01735 0.00499 -0.01231 -0.82933 D33 1.20358 0.00021 -0.01865 0.00181 -0.01675 1.18682 D34 1.57797 -0.00059 -0.00837 -0.00636 -0.01468 1.56328 D35 -2.62225 -0.00024 -0.01536 0.00048 -0.01491 -2.63717 D36 -0.60166 -0.00033 -0.01666 -0.00270 -0.01936 -0.62101 D37 0.02268 -0.00003 0.00378 0.00694 0.01081 0.03350 D38 -2.02412 -0.00006 0.01219 0.00234 0.01463 -2.00949 D39 2.18342 0.00001 0.01037 0.00499 0.01545 2.19887 D40 -2.13868 0.00001 -0.00398 0.01082 0.00685 -2.13182 D41 2.09770 -0.00003 0.00443 0.00622 0.01067 2.10837 D42 0.02206 0.00005 0.00260 0.00887 0.01149 0.03355 D43 2.07048 0.00009 -0.00468 0.01369 0.00901 2.07949 D44 0.02367 0.00006 0.00373 0.00909 0.01283 0.03650 D45 -2.05197 0.00013 0.00191 0.01173 0.01364 -2.03833 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.136848 0.001800 NO RMS Displacement 0.033763 0.001200 NO Predicted change in Energy=-3.916031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.003817 0.453773 -0.284982 2 15 0 -0.134126 -0.009058 1.969725 3 1 0 1.159418 0.010070 2.566170 4 1 0 -0.940973 0.400467 3.068821 5 15 0 0.841503 -1.653382 -0.692099 6 1 0 0.797995 -2.570611 -1.779127 7 1 0 2.201095 -1.777436 -0.284972 8 17 0 -2.119689 -0.108487 -0.752060 9 17 0 1.541603 1.972903 -0.647695 10 6 0 -0.484294 -1.895300 1.952744 11 1 0 -0.030899 -2.335557 2.842725 12 1 0 -1.570559 -1.971040 2.043238 13 6 0 -0.042794 -2.675708 0.669962 14 1 0 -0.937434 -3.062269 0.176854 15 1 0 0.598989 -3.517548 0.937914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.305850 0.000000 3 H 3.108272 1.424559 0.000000 4 H 3.484747 1.423631 2.194701 0.000000 5 P 2.303816 3.277340 3.672119 4.641124 0.000000 6 H 3.465557 4.635115 5.066769 5.945916 1.422966 7 H 3.131506 3.696495 3.522681 5.085645 1.424651 8 Cl 2.245791 3.370528 4.666610 4.030823 3.340503 9 Cl 2.191826 3.686071 3.785196 4.737956 3.693515 10 C 3.280826 1.918545 2.590081 2.593209 2.968410 11 H 4.190957 2.487043 2.644863 2.892262 3.704244 12 H 3.712006 2.432718 3.413361 2.659369 3.660741 13 C 3.272269 2.967953 3.500617 4.003012 1.918943 14 H 3.669033 3.630673 4.420960 4.511544 2.429950 15 H 4.197750 3.729825 3.925480 4.718378 2.488146 6 7 8 9 10 6 H 0.000000 7 H 2.197798 0.000000 8 Cl 3.953454 4.655399 0.000000 9 Cl 4.740950 3.825120 4.212854 0.000000 10 C 4.003395 3.497511 3.630865 5.082277 0.000000 11 H 4.701471 3.882755 4.716499 5.763559 1.091540 12 H 4.536520 4.436601 3.403577 5.699242 1.092656 13 C 2.591526 2.598813 3.595311 5.084891 1.565084 14 H 2.660696 3.422637 3.314429 5.672606 2.172772 15 H 2.884200 2.662740 4.676422 5.792040 2.198879 11 12 13 14 15 11 H 0.000000 12 H 1.772740 0.000000 13 C 2.199260 2.171753 0.000000 14 H 2.908055 2.252780 1.092230 0.000000 15 H 2.328554 2.884505 1.091961 1.774003 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 -0.721565 0.262180 -0.037205 2 15 0 0.611305 -0.874882 -1.536369 3 1 0 0.385669 -2.278457 -1.444528 4 1 0 0.974594 -0.752037 -2.907374 5 15 0 0.623892 -0.410227 1.707841 6 1 0 0.990377 0.128170 2.973008 7 1 0 0.422641 -1.780298 2.042556 8 17 0 0.303368 2.243703 -0.295377 9 17 0 -2.687893 -0.696683 0.097846 10 6 0 2.331559 -0.740902 -0.697566 11 1 0 2.902289 -1.638688 -0.941917 12 1 0 2.805614 0.114715 -1.184484 13 6 0 2.337252 -0.491852 0.847565 14 1 0 2.779409 0.488773 1.036870 15 1 0 2.939310 -1.249393 1.353567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1022282 0.7376687 0.6987678 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 993.0112229199 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= 115 RedAO= T EigKep= 4.83D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.017779 0.000420 0.005074 Ang= 2.12 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.93780323 A.U. after 21 cycles NFock= 21 Conv=0.22D-08 -V/T= 2.0039 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 -0.004028615 -0.005288792 0.001243602 2 15 0.001372781 0.000583591 -0.001671314 3 1 0.000016150 0.000048360 -0.000042137 4 1 -0.000525176 0.000296490 -0.000297260 5 15 0.000422127 0.002069063 0.001106715 6 1 -0.000399308 0.000461524 -0.000479785 7 1 -0.000086564 -0.000027036 0.000092061 8 17 -0.000165657 0.000945783 -0.000524788 9 17 0.002673942 0.000998842 0.000385705 10 6 0.000040593 0.000118083 -0.000744352 11 1 0.000256405 -0.000261432 -0.000243000 12 1 0.000279544 -0.000474373 0.000506699 13 6 0.000250170 0.000788208 0.000167247 14 1 0.000163903 -0.000484557 0.000062632 15 1 -0.000270294 0.000226247 0.000437975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288792 RMS 0.001243970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506059 RMS 0.000668713 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 6 7 8 DE= -5.46D-04 DEPred=-3.92D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.4000D+00 6.3517D-01 Trust test= 1.39D+00 RLast= 2.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00307 0.00882 0.01680 0.02861 0.04280 Eigenvalues --- 0.04585 0.04778 0.05100 0.05844 0.06288 Eigenvalues --- 0.06441 0.07003 0.07670 0.08209 0.08833 Eigenvalues --- 0.09783 0.09860 0.10441 0.11030 0.12146 Eigenvalues --- 0.12686 0.12842 0.13526 0.13875 0.14128 Eigenvalues --- 0.14363 0.15722 0.16696 0.21273 0.21405 Eigenvalues --- 0.23449 0.25193 0.25638 0.25639 0.25754 Eigenvalues --- 0.36780 0.37230 0.37239 0.37284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.22034528D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.93465 -2.85889 0.92424 Iteration 1 RMS(Cart)= 0.04977576 RMS(Int)= 0.00138450 Iteration 2 RMS(Cart)= 0.00153625 RMS(Int)= 0.00019898 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00019898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35743 -0.00213 -0.02055 -0.00591 -0.02646 4.33096 R2 4.35358 -0.00245 -0.02969 -0.00883 -0.03847 4.31511 R3 4.24393 0.00003 0.00781 -0.00927 -0.00146 4.24247 R4 4.14195 0.00251 0.01936 -0.00287 0.01649 4.15844 R5 2.69203 0.00001 0.00022 -0.00111 -0.00089 2.69113 R6 2.69027 0.00015 0.00032 -0.00071 -0.00039 2.68988 R7 3.62552 0.00012 -0.00402 0.00668 0.00259 3.62811 R8 2.68902 0.00009 -0.00037 -0.00098 -0.00135 2.68767 R9 2.69220 -0.00006 -0.00050 -0.00078 -0.00128 2.69092 R10 3.62628 -0.00012 -0.00454 0.00220 -0.00229 3.62399 R11 2.06271 0.00002 -0.00027 0.00042 0.00015 2.06287 R12 2.06482 -0.00021 -0.00041 0.00043 0.00002 2.06484 R13 2.95758 -0.00070 0.00279 -0.00420 -0.00144 2.95614 R14 2.06402 0.00001 0.00025 0.00026 0.00050 2.06452 R15 2.06351 -0.00023 -0.00090 0.00068 -0.00022 2.06329 A1 1.58176 0.00014 0.01917 0.00579 0.02504 1.60680 A2 1.66749 0.00130 0.01279 0.00744 0.01957 1.68707 A3 1.92080 -0.00135 -0.03470 -0.01190 -0.04662 1.87418 A4 1.64894 0.00142 0.00833 0.00889 0.01656 1.66550 A5 1.92791 -0.00132 -0.03099 -0.01101 -0.04198 1.88593 A6 2.50228 0.00006 0.02891 0.00389 0.03326 2.53553 A7 1.93091 0.00004 -0.02829 -0.00138 -0.02965 1.90126 A8 2.39070 -0.00050 0.01821 -0.00195 0.01583 2.40653 A9 1.77175 0.00008 0.00192 -0.00105 0.00068 1.77243 A10 1.75944 0.00027 0.00281 0.00087 0.00347 1.76290 A11 1.75447 -0.00041 -0.00164 -0.00100 -0.00277 1.75170 A12 1.75810 0.00051 0.00614 0.00522 0.01168 1.76978 A13 2.36520 -0.00068 0.01736 -0.00495 0.01200 2.37720 A14 1.95643 0.00015 -0.03124 0.00306 -0.02828 1.92815 A15 1.76633 0.00015 0.00140 -0.00230 -0.00073 1.76560 A16 1.76334 0.00031 0.00612 0.00053 0.00638 1.76972 A17 1.75659 0.00058 0.00710 0.00431 0.01173 1.76832 A18 1.76252 -0.00051 0.00035 0.00082 0.00098 1.76350 A19 1.88969 0.00028 -0.00199 -0.00153 -0.00321 1.88647 A20 1.82231 0.00035 0.00078 0.00700 0.00778 1.83009 A21 2.03310 -0.00039 0.00341 0.00118 0.00421 2.03731 A22 1.89384 -0.00017 -0.00618 0.00224 -0.00399 1.88985 A23 1.92835 -0.00021 -0.00543 0.00010 -0.00528 1.92308 A24 1.88995 0.00016 0.00900 -0.00854 0.00059 1.89054 A25 2.03321 -0.00027 0.00389 0.00081 0.00441 2.03763 A26 1.81889 0.00024 -0.00176 0.00448 0.00277 1.82166 A27 1.89026 0.00031 -0.00022 -0.00015 -0.00017 1.89009 A28 1.89173 0.00018 0.00756 -0.00502 0.00265 1.89437 A29 1.92740 -0.00030 -0.00496 -0.00178 -0.00669 1.92070 A30 1.89583 -0.00014 -0.00499 0.00213 -0.00289 1.89294 D1 1.30284 -0.00082 0.02735 0.00710 0.03446 1.33730 D2 -2.63814 -0.00096 0.00791 0.00337 0.01140 -2.62674 D3 -0.54745 -0.00041 0.03729 0.00913 0.04651 -0.50094 D4 2.95322 0.00065 0.03753 0.01674 0.05451 3.00774 D5 -0.98776 0.00051 0.01808 0.01300 0.03146 -0.95630 D6 1.10294 0.00106 0.04747 0.01877 0.06656 1.16950 D7 -0.65360 0.00077 0.05877 0.01855 0.07716 -0.57644 D8 1.68860 0.00063 0.03933 0.01481 0.05411 1.74271 D9 -2.50389 0.00118 0.06872 0.02057 0.08921 -2.41468 D10 2.62127 0.00104 -0.00342 -0.00091 -0.00445 2.61681 D11 -1.30436 0.00088 -0.02191 -0.00202 -0.02392 -1.32828 D12 0.56072 0.00043 -0.03107 -0.00120 -0.03228 0.52843 D13 0.95261 -0.00030 -0.01752 -0.00900 -0.02691 0.92570 D14 -2.97302 -0.00046 -0.03601 -0.01011 -0.04637 -3.01939 D15 -1.10794 -0.00091 -0.04516 -0.00929 -0.05474 -1.16268 D16 -1.71200 -0.00058 -0.03819 -0.01317 -0.05133 -1.76333 D17 0.64556 -0.00073 -0.05668 -0.01427 -0.07079 0.57477 D18 2.51064 -0.00118 -0.06583 -0.01345 -0.07916 2.43148 D19 2.58655 -0.00018 -0.04636 -0.01870 -0.06501 2.52154 D20 -1.68134 -0.00007 -0.05388 -0.01340 -0.06721 -1.74855 D21 0.40154 0.00016 -0.04021 -0.01844 -0.05837 0.34317 D22 0.60029 -0.00012 -0.01632 -0.01663 -0.03295 0.56734 D23 2.61559 -0.00001 -0.02383 -0.01133 -0.03515 2.58044 D24 -1.58472 0.00022 -0.01017 -0.01637 -0.02630 -1.61103 D25 -1.20190 -0.00042 -0.02021 -0.01854 -0.03866 -1.24056 D26 0.81340 -0.00031 -0.02773 -0.01324 -0.04086 0.77254 D27 2.89627 -0.00008 -0.01406 -0.01827 -0.03201 2.86426 D28 -0.45096 -0.00025 0.01732 -0.00875 0.00836 -0.44260 D29 1.63178 0.00000 0.02764 -0.01138 0.01623 1.64800 D30 -2.63526 0.00010 0.02105 -0.00684 0.01420 -2.62106 D31 -2.91207 0.00014 -0.00740 -0.00414 -0.01180 -2.92387 D32 -0.82933 0.00039 0.00292 -0.00677 -0.00393 -0.83326 D33 1.18682 0.00049 -0.00366 -0.00223 -0.00596 1.18086 D34 1.56328 -0.00020 -0.01550 -0.00595 -0.02165 1.54163 D35 -2.63717 0.00005 -0.00519 -0.00858 -0.01378 -2.65095 D36 -0.62101 0.00015 -0.01177 -0.00404 -0.01581 -0.63682 D37 0.03350 0.00002 0.01508 0.01829 0.03342 0.06691 D38 -2.00949 -0.00025 0.00951 0.01569 0.02511 -1.98438 D39 2.19887 -0.00002 0.01391 0.01720 0.03093 2.22980 D40 -2.13182 0.00012 0.01939 0.01937 0.03901 -2.09282 D41 2.10837 -0.00016 0.01383 0.01678 0.03070 2.13907 D42 0.03355 0.00008 0.01822 0.01828 0.03652 0.07007 D43 2.07949 0.00035 0.02463 0.02177 0.04654 2.12603 D44 0.03650 0.00007 0.01906 0.01918 0.03824 0.07473 D45 -2.03833 0.00031 0.02345 0.02068 0.04405 -1.99427 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.180955 0.001800 NO RMS Displacement 0.049997 0.001200 NO Predicted change in Energy=-1.671324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.007296 0.434548 -0.284743 2 15 0 -0.177965 0.000045 1.959058 3 1 0 1.119332 0.066815 2.542655 4 1 0 -0.990150 0.407583 3.054686 5 15 0 0.810904 -1.654251 -0.710947 6 1 0 0.771805 -2.569903 -1.798537 7 1 0 2.175998 -1.744651 -0.315924 8 17 0 -2.133796 -0.059536 -0.808190 9 17 0 1.632780 1.877145 -0.552135 10 6 0 -0.460985 -1.898891 1.962544 11 1 0 0.046060 -2.315509 2.834881 12 1 0 -1.537888 -2.021384 2.101101 13 6 0 -0.039870 -2.675393 0.671493 14 1 0 -0.939314 -3.076080 0.198207 15 1 0 0.614038 -3.509722 0.933070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.291847 0.000000 3 H 3.065730 1.424087 0.000000 4 H 3.481166 1.423423 2.197319 0.000000 5 P 2.283459 3.292945 3.693659 4.655636 0.000000 6 H 3.453302 4.650400 5.091071 5.960175 1.422252 7 H 3.084907 3.709535 3.545338 5.100746 1.423972 8 Cl 2.245021 3.389171 4.671934 4.055606 3.350199 9 Cl 2.200553 3.620551 3.621967 4.695587 3.629251 10 C 3.271250 1.919914 2.588035 2.606264 2.970708 11 H 4.159053 2.485769 2.629216 2.921861 3.687160 12 H 3.750543 2.440439 3.408278 2.666312 3.682286 13 C 3.253796 2.972350 3.516347 4.010908 1.917731 14 H 3.664207 3.625299 4.428571 4.505326 2.431342 15 H 4.174494 3.741442 3.954454 4.734972 2.486830 6 7 8 9 10 6 H 0.000000 7 H 2.202485 0.000000 8 Cl 3.965507 4.653629 0.000000 9 Cl 4.697982 3.669917 4.243041 0.000000 10 C 4.014444 3.488393 3.722699 4.996590 0.000000 11 H 4.696806 3.845788 4.807614 5.618533 1.091621 12 H 4.565385 4.439768 3.559204 5.682546 1.092667 13 C 2.602114 2.598335 3.662881 5.002063 1.564323 14 H 2.677897 3.426689 3.396934 5.631441 2.174271 15 H 2.893066 2.667429 4.741979 5.679966 2.193233 11 12 13 14 15 11 H 0.000000 12 H 1.770263 0.000000 13 C 2.194800 2.171535 0.000000 14 H 2.915729 2.256475 1.092497 0.000000 15 H 2.316383 2.865351 1.091844 1.772279 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 -0.702637 0.292897 -0.038347 2 15 0 0.585034 -0.848056 -1.552511 3 1 0 0.271190 -2.234899 -1.473828 4 1 0 0.958636 -0.731176 -2.921048 5 15 0 0.601041 -0.388492 1.708168 6 1 0 0.975880 0.136913 2.975545 7 1 0 0.323244 -1.745786 2.037223 8 17 0 0.302935 2.284336 -0.289568 9 17 0 -2.633447 -0.753251 0.103020 10 6 0 2.299432 -0.832298 -0.688415 11 1 0 2.797652 -1.778762 -0.906636 12 1 0 2.854577 -0.030971 -1.181984 13 6 0 2.308449 -0.560194 0.852035 14 1 0 2.799993 0.398633 1.032545 15 1 0 2.872969 -1.340342 1.366632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0728587 0.7552455 0.7051561 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 994.6776676915 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.77D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001240 -0.000062 0.002383 Ang= -0.31 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.93842276 A.U. after 21 cycles NFock= 21 Conv=0.16D-08 -V/T= 2.0039 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 -0.004311106 -0.002727412 -0.000137188 2 15 0.002267665 0.000435759 -0.001481150 3 1 -0.000317172 -0.000162803 0.000449838 4 1 -0.000705066 -0.000256360 -0.000251875 5 15 0.001762238 0.002148565 0.001703435 6 1 -0.000701325 0.000145733 -0.000255370 7 1 -0.000137816 -0.000751416 -0.000031726 8 17 0.000636794 0.001017011 -0.000292248 9 17 0.001248204 0.000324412 0.000138651 10 6 -0.000119575 0.000213024 0.000370702 11 1 0.000196467 0.000063015 -0.000101010 12 1 0.000192986 -0.000221399 0.000310737 13 6 0.000030614 -0.000075438 -0.000578637 14 1 0.000117614 -0.000181905 0.000030371 15 1 -0.000160522 0.000029214 0.000125471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311106 RMS 0.001058127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164344 RMS 0.000468883 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 7 8 9 DE= -6.20D-04 DEPred=-1.67D-04 R= 3.71D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.4000D+00 9.2280D-01 Trust test= 3.71D+00 RLast= 3.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00776 0.01854 0.02857 0.04246 Eigenvalues --- 0.04755 0.04820 0.05135 0.05625 0.05964 Eigenvalues --- 0.06485 0.07076 0.07807 0.08232 0.08882 Eigenvalues --- 0.09922 0.09943 0.10384 0.10626 0.11103 Eigenvalues --- 0.12698 0.12935 0.13498 0.13604 0.14125 Eigenvalues --- 0.14364 0.15550 0.16045 0.21243 0.21360 Eigenvalues --- 0.22734 0.24176 0.25638 0.25639 0.25656 Eigenvalues --- 0.36708 0.37230 0.37235 0.37254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.59438956D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59818 -0.49222 -0.43208 0.32612 Iteration 1 RMS(Cart)= 0.03823896 RMS(Int)= 0.00082124 Iteration 2 RMS(Cart)= 0.00092888 RMS(Int)= 0.00019442 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00019442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33096 -0.00086 -0.02100 0.00032 -0.02067 4.31029 R2 4.31511 -0.00097 -0.02693 -0.00233 -0.02915 4.28596 R3 4.24247 -0.00076 -0.00306 -0.00560 -0.00866 4.23382 R4 4.15844 0.00113 0.01675 -0.00059 0.01617 4.17461 R5 2.69113 -0.00010 -0.00127 0.00036 -0.00091 2.69022 R6 2.68988 0.00013 -0.00061 0.00127 0.00066 2.69054 R7 3.62811 -0.00015 0.00159 -0.00146 0.00002 3.62813 R8 2.68767 0.00013 -0.00112 0.00127 0.00015 2.68781 R9 2.69092 -0.00010 -0.00158 0.00055 -0.00104 2.68988 R10 3.62399 -0.00015 -0.00127 -0.00208 -0.00332 3.62067 R11 2.06287 -0.00001 -0.00003 0.00030 0.00027 2.06313 R12 2.06484 -0.00013 -0.00075 0.00063 -0.00011 2.06473 R13 2.95614 -0.00003 -0.00009 0.00181 0.00165 2.95779 R14 2.06452 -0.00004 -0.00009 0.00039 0.00030 2.06482 R15 2.06329 -0.00009 -0.00064 0.00065 0.00001 2.06329 A1 1.60680 -0.00074 0.01127 -0.00087 0.01044 1.61724 A2 1.68707 0.00108 0.01481 0.00717 0.02142 1.70848 A3 1.87418 -0.00058 -0.02372 -0.00922 -0.03311 1.84107 A4 1.66550 0.00116 0.01464 0.00491 0.01895 1.68445 A5 1.88593 -0.00072 -0.02150 -0.00915 -0.03074 1.85519 A6 2.53553 -0.00038 0.00983 0.00554 0.01579 2.55133 A7 1.90126 0.00051 -0.00924 0.00242 -0.00689 1.89438 A8 2.40653 -0.00059 -0.00027 0.00065 0.00008 2.40661 A9 1.77243 0.00069 0.00045 0.00425 0.00472 1.77715 A10 1.76290 0.00008 0.00398 -0.00175 0.00202 1.76493 A11 1.75170 -0.00056 -0.00470 -0.00340 -0.00813 1.74357 A12 1.76978 -0.00027 0.00939 -0.00405 0.00588 1.77566 A13 2.37720 -0.00094 -0.00339 -0.00492 -0.00861 2.36859 A14 1.92815 0.00081 -0.00706 0.00834 0.00120 1.92935 A15 1.76560 0.00067 -0.00058 0.00077 0.00047 1.76607 A16 1.76972 0.00009 0.00531 -0.00074 0.00434 1.77406 A17 1.76832 -0.00010 0.00966 -0.00351 0.00661 1.77494 A18 1.76350 -0.00066 -0.00281 -0.00013 -0.00295 1.76054 A19 1.88647 0.00016 -0.00198 -0.00191 -0.00372 1.88275 A20 1.83009 0.00022 0.00784 0.00000 0.00795 1.83804 A21 2.03731 -0.00052 -0.00043 -0.00063 -0.00156 2.03575 A22 1.88985 -0.00012 -0.00355 0.00111 -0.00248 1.88737 A23 1.92308 0.00011 -0.00496 0.00192 -0.00297 1.92010 A24 1.89054 0.00017 0.00342 -0.00043 0.00312 1.89366 A25 2.03763 -0.00052 -0.00014 -0.00170 -0.00224 2.03539 A26 1.82166 0.00029 0.00490 -0.00031 0.00462 1.82628 A27 1.89009 0.00018 0.00019 0.00005 0.00043 1.89052 A28 1.89437 0.00016 0.00406 0.00036 0.00459 1.89896 A29 1.92070 0.00006 -0.00567 0.00100 -0.00464 1.91606 A30 1.89294 -0.00014 -0.00305 0.00068 -0.00240 1.89054 D1 1.33730 -0.00069 0.01034 0.00902 0.01937 1.35668 D2 -2.62674 -0.00047 0.00031 0.01071 0.01124 -2.61550 D3 -0.50094 -0.00051 0.01811 0.01027 0.02849 -0.47244 D4 3.00774 0.00045 0.02671 0.01421 0.04109 3.04883 D5 -0.95630 0.00066 0.01668 0.01590 0.03296 -0.92334 D6 1.16950 0.00063 0.03447 0.01546 0.05021 1.21971 D7 -0.57644 0.00042 0.03290 0.02039 0.05308 -0.52336 D8 1.74271 0.00064 0.02287 0.02208 0.04494 1.78765 D9 -2.41468 0.00060 0.04067 0.02164 0.06220 -2.35248 D10 2.61681 0.00054 0.00351 -0.00713 -0.00376 2.61305 D11 -1.32828 0.00077 -0.00452 -0.00111 -0.00557 -1.33385 D12 0.52843 0.00059 -0.01004 0.00173 -0.00827 0.52016 D13 0.92570 -0.00053 -0.01265 -0.01449 -0.02754 0.89816 D14 -3.01939 -0.00030 -0.02068 -0.00847 -0.02935 -3.04875 D15 -1.16268 -0.00048 -0.02621 -0.00564 -0.03205 -1.19473 D16 -1.76333 -0.00046 -0.02102 -0.01862 -0.03963 -1.80296 D17 0.57477 -0.00023 -0.02906 -0.01260 -0.04144 0.53332 D18 2.43148 -0.00041 -0.03458 -0.00976 -0.04414 2.38734 D19 2.52154 0.00022 -0.03561 -0.02388 -0.05954 2.46200 D20 -1.74855 0.00026 -0.03669 -0.02346 -0.06018 -1.80873 D21 0.34317 0.00032 -0.02703 -0.02438 -0.05129 0.29189 D22 0.56734 -0.00035 -0.02451 -0.02662 -0.05116 0.51618 D23 2.58044 -0.00031 -0.02560 -0.02621 -0.05181 2.52863 D24 -1.61103 -0.00025 -0.01593 -0.02713 -0.04291 -1.65394 D25 -1.24056 -0.00022 -0.02972 -0.02297 -0.05259 -1.29314 D26 0.77254 -0.00019 -0.03081 -0.02256 -0.05323 0.71931 D27 2.86426 -0.00012 -0.02114 -0.02348 -0.04434 2.81992 D28 -0.44260 -0.00058 -0.00137 -0.01829 -0.01987 -0.46247 D29 1.64800 -0.00048 0.00712 -0.01905 -0.01201 1.63599 D30 -2.62106 -0.00042 0.00614 -0.01840 -0.01230 -2.63336 D31 -2.92387 0.00018 -0.00271 -0.01094 -0.01388 -2.93775 D32 -0.83326 0.00028 0.00578 -0.01170 -0.00602 -0.83928 D33 1.18086 0.00034 0.00480 -0.01105 -0.00631 1.17455 D34 1.54163 0.00028 -0.00995 -0.00924 -0.01934 1.52229 D35 -2.65095 0.00038 -0.00147 -0.01000 -0.01148 -2.66243 D36 -0.63682 0.00044 -0.00245 -0.00935 -0.01178 -0.64860 D37 0.06691 0.00013 0.01908 0.02896 0.04797 0.11488 D38 -1.98438 -0.00002 0.00994 0.03018 0.04002 -1.94437 D39 2.22980 0.00002 0.01450 0.02855 0.04289 2.27269 D40 -2.09282 0.00022 0.02622 0.03042 0.05674 -2.03608 D41 2.13907 0.00007 0.01709 0.03164 0.04879 2.18786 D42 0.07007 0.00011 0.02165 0.03001 0.05167 0.12174 D43 2.12603 0.00020 0.03134 0.02823 0.05959 2.18561 D44 0.07473 0.00005 0.02220 0.02945 0.05164 0.12637 D45 -1.99427 0.00009 0.02676 0.02782 0.05451 -1.93976 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.146249 0.001800 NO RMS Displacement 0.038289 0.001200 NO Predicted change in Energy=-1.713366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.020209 0.420627 -0.288334 2 15 0 -0.206329 0.003701 1.946407 3 1 0 1.086368 0.102394 2.534489 4 1 0 -1.033497 0.410600 3.031468 5 15 0 0.797546 -1.651521 -0.714295 6 1 0 0.754306 -2.557785 -1.809665 7 1 0 2.162911 -1.740104 -0.321782 8 17 0 -2.140825 -0.020404 -0.861091 9 17 0 1.683454 1.812577 -0.488768 10 6 0 -0.436483 -1.902189 1.973172 11 1 0 0.123451 -2.295410 2.823934 12 1 0 -1.500539 -2.061681 2.163271 13 6 0 -0.043541 -2.674914 0.669974 14 1 0 -0.951187 -3.070750 0.208039 15 1 0 0.608229 -3.514327 0.920399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.280907 0.000000 3 H 3.048624 1.423603 0.000000 4 H 3.471014 1.423773 2.199047 0.000000 5 P 2.268031 3.290419 3.703273 4.651430 0.000000 6 H 3.432967 4.646731 5.104752 5.953496 1.422329 7 H 3.071790 3.714678 3.565393 5.107527 1.423424 8 Cl 2.240441 3.409532 4.686131 4.069885 3.363943 9 Cl 2.209110 3.573988 3.524389 4.662555 3.582690 10 C 3.268512 1.919923 2.579246 2.612548 2.967851 11 H 4.133244 2.482885 2.600087 2.950269 3.658970 12 H 3.789934 2.447001 3.393098 2.661591 3.705376 13 C 3.240567 2.971659 3.530800 4.009621 1.915975 14 H 3.647303 3.609569 4.430896 4.483115 2.433717 15 H 4.164113 3.754027 3.989308 4.749413 2.485581 6 7 8 9 10 6 H 0.000000 7 H 2.206029 0.000000 8 Cl 3.964831 4.665873 0.000000 9 Cl 4.659201 3.588776 4.257177 0.000000 10 C 4.019657 3.471301 3.805121 4.935055 0.000000 11 H 4.683701 3.789892 4.886922 5.503014 1.091762 12 H 4.595070 4.438442 3.704530 5.672830 1.092607 13 C 2.607468 2.593430 3.713378 4.945985 1.565194 14 H 2.691276 3.427671 3.444254 5.592294 2.178566 15 H 2.896473 2.666067 4.789415 5.614069 2.190603 11 12 13 14 15 11 H 0.000000 12 H 1.768742 0.000000 13 C 2.193502 2.174588 0.000000 14 H 2.932389 2.267805 1.092653 0.000000 15 H 2.311755 2.846369 1.091848 1.770874 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 -0.689752 0.310034 -0.038645 2 15 0 0.574642 -0.828483 -1.557731 3 1 0 0.223273 -2.206701 -1.496912 4 1 0 0.952250 -0.701361 -2.924619 5 15 0 0.592404 -0.376923 1.701508 6 1 0 0.962635 0.157360 2.966612 7 1 0 0.298243 -1.728970 2.035535 8 17 0 0.270251 2.319467 -0.283893 9 17 0 -2.587080 -0.811854 0.108589 10 6 0 2.283355 -0.884625 -0.684087 11 1 0 2.724205 -1.865400 -0.872967 12 1 0 2.892577 -0.134079 -1.193322 13 6 0 2.297310 -0.577610 0.850637 14 1 0 2.801663 0.377796 1.014088 15 1 0 2.854636 -1.354504 1.377852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0525329 0.7701251 0.7082128 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 996.0815032057 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.73D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000807 -0.000719 -0.003146 Ang= -0.38 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.93874190 A.U. after 20 cycles NFock= 20 Conv=0.39D-08 -V/T= 2.0039 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 -0.002814839 -0.000017001 -0.000977036 2 15 0.002042488 0.000677228 0.000062901 3 1 -0.000460967 0.000204686 0.000479182 4 1 -0.000639016 -0.000596384 -0.000193238 5 15 0.002458324 0.000747767 0.001088181 6 1 -0.000758078 -0.000032444 0.000053843 7 1 -0.000106305 -0.000674112 -0.000298334 8 17 0.000738362 0.000731843 -0.000195687 9 17 -0.000025365 -0.000287709 -0.000084766 10 6 0.000027966 -0.000322297 0.000461250 11 1 0.000109959 0.000207309 -0.000097664 12 1 0.000162588 -0.000353625 -0.000006001 13 6 -0.000532416 -0.000484476 -0.000308450 14 1 -0.000050863 0.000277951 0.000028091 15 1 -0.000151837 -0.000078736 -0.000012272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814839 RMS 0.000762809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846086 RMS 0.000334585 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 8 9 10 DE= -3.19D-04 DEPred=-1.71D-04 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 2.4000D+00 8.3768D-01 Trust test= 1.86D+00 RLast= 2.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00939 0.01954 0.02869 0.04198 Eigenvalues --- 0.04439 0.04755 0.05048 0.05823 0.06042 Eigenvalues --- 0.06544 0.07095 0.07787 0.08258 0.08868 Eigenvalues --- 0.08943 0.09974 0.10083 0.10472 0.11324 Eigenvalues --- 0.12702 0.12971 0.13608 0.14064 0.14229 Eigenvalues --- 0.14465 0.15750 0.17598 0.19759 0.21372 Eigenvalues --- 0.22763 0.23926 0.25637 0.25638 0.25646 Eigenvalues --- 0.36679 0.37231 0.37233 0.37258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.18095406D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19468 0.38111 -1.00156 0.40910 0.01666 Iteration 1 RMS(Cart)= 0.04564823 RMS(Int)= 0.00113846 Iteration 2 RMS(Cart)= 0.00134669 RMS(Int)= 0.00028338 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00028338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31029 0.00065 -0.01797 0.00280 -0.01512 4.29517 R2 4.28596 0.00061 -0.02312 -0.00150 -0.02438 4.26158 R3 4.23382 -0.00080 -0.00633 -0.00558 -0.01192 4.22190 R4 4.17461 -0.00019 0.01304 0.00123 0.01427 4.18888 R5 2.69022 -0.00020 -0.00134 -0.00039 -0.00173 2.68849 R6 2.69054 0.00005 -0.00048 0.00102 0.00054 2.69108 R7 3.62813 0.00041 0.00259 0.00172 0.00408 3.63221 R8 2.68781 0.00001 -0.00090 0.00074 -0.00017 2.68765 R9 2.68988 -0.00015 -0.00146 -0.00023 -0.00169 2.68819 R10 3.62067 0.00014 -0.00069 -0.00133 -0.00197 3.61870 R11 2.06313 -0.00009 0.00011 -0.00016 -0.00005 2.06308 R12 2.06473 -0.00011 -0.00051 0.00007 -0.00044 2.06429 R13 2.95779 -0.00013 -0.00063 0.00161 0.00078 2.95857 R14 2.06482 -0.00007 -0.00003 0.00010 0.00006 2.06488 R15 2.06329 -0.00004 -0.00030 0.00013 -0.00017 2.06313 A1 1.61724 -0.00069 0.00843 -0.00008 0.00816 1.62540 A2 1.70848 0.00066 0.01454 0.01123 0.02520 1.73369 A3 1.84107 0.00001 -0.02080 -0.01160 -0.03257 1.80850 A4 1.68445 0.00053 0.01481 0.00529 0.01941 1.70386 A5 1.85519 -0.00022 -0.01910 -0.01104 -0.03019 1.82500 A6 2.55133 -0.00049 0.00656 0.00510 0.01212 2.56344 A7 1.89438 0.00049 -0.00416 0.00159 -0.00256 1.89182 A8 2.40661 -0.00029 -0.00345 0.00038 -0.00319 2.40342 A9 1.77715 0.00035 0.00084 0.00426 0.00466 1.78181 A10 1.76493 -0.00011 0.00317 -0.00177 0.00121 1.76614 A11 1.74357 -0.00006 -0.00518 -0.00279 -0.00790 1.73567 A12 1.77566 -0.00038 0.00817 -0.00306 0.00597 1.78162 A13 2.36859 -0.00072 -0.00779 -0.00814 -0.01604 2.35254 A14 1.92935 0.00085 0.00006 0.01068 0.01080 1.94015 A15 1.76607 0.00039 -0.00081 -0.00144 -0.00231 1.76376 A16 1.77406 -0.00005 0.00410 0.00061 0.00456 1.77862 A17 1.77494 -0.00025 0.00828 -0.00333 0.00540 1.78034 A18 1.76054 -0.00024 -0.00281 0.00293 0.00019 1.76073 A19 1.88275 0.00003 -0.00210 -0.00212 -0.00392 1.87883 A20 1.83804 0.00019 0.00837 0.00193 0.01070 1.84875 A21 2.03575 -0.00017 -0.00113 -0.00096 -0.00335 2.03240 A22 1.88737 -0.00002 -0.00208 -0.00012 -0.00234 1.88504 A23 1.92010 0.00015 -0.00362 0.00143 -0.00195 1.91815 A24 1.89366 -0.00017 0.00103 -0.00010 0.00127 1.89494 A25 2.03539 -0.00023 -0.00114 -0.00252 -0.00469 2.03070 A26 1.82628 0.00019 0.00555 -0.00119 0.00457 1.83085 A27 1.89052 0.00000 0.00028 0.00123 0.00186 1.89238 A28 1.89896 -0.00004 0.00240 0.00144 0.00420 1.90316 A29 1.91606 0.00010 -0.00478 0.00049 -0.00411 1.91196 A30 1.89054 0.00000 -0.00187 0.00068 -0.00132 1.88921 D1 1.35668 -0.00009 0.00820 0.01590 0.02411 1.38079 D2 -2.61550 0.00013 0.00147 0.01563 0.01741 -2.59809 D3 -0.47244 -0.00032 0.01473 0.01676 0.03170 -0.44074 D4 3.04883 0.00038 0.02478 0.02196 0.04689 3.09572 D5 -0.92334 0.00061 0.01805 0.02169 0.04019 -0.88316 D6 1.21971 0.00016 0.03131 0.02282 0.05448 1.27419 D7 -0.52336 0.00034 0.02867 0.02908 0.05748 -0.46588 D8 1.78765 0.00057 0.02194 0.02881 0.05078 1.83843 D9 -2.35248 0.00012 0.03520 0.02994 0.06507 -2.28741 D10 2.61305 -0.00004 0.00254 -0.00876 -0.00634 2.60672 D11 -1.33385 0.00028 -0.00126 -0.00072 -0.00192 -1.33577 D12 0.52016 0.00046 -0.00460 0.00526 0.00066 0.52082 D13 0.89816 -0.00065 -0.01348 -0.02041 -0.03427 0.86389 D14 -3.04875 -0.00033 -0.01728 -0.01237 -0.02985 -3.07859 D15 -1.19473 -0.00015 -0.02062 -0.00640 -0.02727 -1.22200 D16 -1.80296 -0.00028 -0.01946 -0.02250 -0.04191 -1.84486 D17 0.53332 0.00004 -0.02326 -0.01446 -0.03749 0.49583 D18 2.38734 0.00022 -0.02660 -0.00848 -0.03491 2.35242 D19 2.46200 0.00029 -0.03417 -0.04340 -0.07772 2.38429 D20 -1.80873 0.00037 -0.03340 -0.04356 -0.07699 -1.88572 D21 0.29189 0.00019 -0.02669 -0.04285 -0.06947 0.22242 D22 0.51618 -0.00030 -0.02846 -0.04541 -0.07392 0.44225 D23 2.52863 -0.00022 -0.02769 -0.04557 -0.07320 2.45543 D24 -1.65394 -0.00041 -0.02098 -0.04486 -0.06567 -1.71961 D25 -1.29314 -0.00009 -0.03243 -0.04214 -0.07450 -1.36765 D26 0.71931 -0.00001 -0.03166 -0.04230 -0.07378 0.64553 D27 2.81992 -0.00019 -0.02495 -0.04159 -0.06625 2.75367 D28 -0.46247 -0.00059 -0.00871 -0.03462 -0.04355 -0.50602 D29 1.63599 -0.00064 -0.00235 -0.03517 -0.03769 1.59831 D30 -2.63336 -0.00055 -0.00165 -0.03443 -0.03611 -2.66947 D31 -2.93775 0.00017 -0.00407 -0.02226 -0.02649 -2.96424 D32 -0.83928 0.00012 0.00229 -0.02281 -0.02063 -0.85992 D33 1.17455 0.00021 0.00299 -0.02207 -0.01906 1.15549 D34 1.52229 0.00035 -0.00975 -0.02283 -0.03271 1.48958 D35 -2.66243 0.00030 -0.00339 -0.02338 -0.02685 -2.68928 D36 -0.64860 0.00039 -0.00269 -0.02264 -0.02528 -0.67388 D37 0.11488 0.00023 0.02387 0.05258 0.07630 0.19118 D38 -1.94437 0.00017 0.01568 0.05469 0.07031 -1.87406 D39 2.27269 0.00014 0.01930 0.05273 0.07182 2.34452 D40 -2.03608 0.00020 0.03070 0.05498 0.08575 -1.95033 D41 2.18786 0.00013 0.02251 0.05709 0.07976 2.26763 D42 0.12174 0.00010 0.02612 0.05513 0.08128 0.20301 D43 2.18561 0.00023 0.03469 0.05437 0.08894 2.27456 D44 0.12637 0.00017 0.02650 0.05648 0.08295 0.20932 D45 -1.93976 0.00014 0.03012 0.05452 0.08447 -1.85529 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.190761 0.001800 NO RMS Displacement 0.045683 0.001200 NO Predicted change in Energy=-1.942357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.033442 0.406691 -0.294157 2 15 0 -0.236488 0.007350 1.934160 3 1 0 1.045952 0.147317 2.533990 4 1 0 -1.087029 0.409486 3.003184 5 15 0 0.791574 -1.649874 -0.713089 6 1 0 0.740976 -2.543817 -1.818113 7 1 0 2.155331 -1.745989 -0.320004 8 17 0 -2.140343 0.015198 -0.925867 9 17 0 1.724849 1.750088 -0.425602 10 6 0 -0.402085 -1.906865 1.986663 11 1 0 0.224398 -2.271024 2.803235 12 1 0 -1.444037 -2.110637 2.243760 13 6 0 -0.055246 -2.673245 0.666252 14 1 0 -0.979416 -3.042417 0.215046 15 1 0 0.578658 -3.531446 0.897760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.272905 0.000000 3 H 3.038220 1.422688 0.000000 4 H 3.461576 1.424059 2.199656 0.000000 5 P 2.255132 3.288044 3.719964 4.645514 0.000000 6 H 3.409936 4.641491 5.126013 5.942096 1.422241 7 H 3.070086 3.725084 3.600085 5.118842 1.422528 8 Cl 2.234135 3.435765 4.705374 4.086854 3.378444 9 Cl 2.216659 3.528804 3.433506 4.632542 3.537428 10 C 3.269645 1.922081 2.572167 2.620676 2.963027 11 H 4.102497 2.481671 2.568232 2.990811 3.615530 12 H 3.842882 2.457620 3.373816 2.656162 3.735400 13 C 3.226278 2.970864 3.557619 4.003631 1.914934 14 H 3.612549 3.578879 4.433286 4.438573 2.436599 15 H 4.159839 3.776461 4.053259 4.768465 2.486057 6 7 8 9 10 6 H 0.000000 7 H 2.209357 0.000000 8 Cl 3.955586 4.682058 0.000000 9 Cl 4.620033 3.524063 4.266124 0.000000 10 C 4.023508 3.447748 3.898551 4.869925 0.000000 11 H 4.658125 3.709284 4.972425 5.370855 1.091734 12 H 4.632573 4.434106 3.879504 5.663261 1.092376 13 C 2.612047 2.592133 3.756355 4.891498 1.565606 14 H 2.709629 3.434187 3.463878 5.539999 2.182067 15 H 2.894430 2.675202 4.826724 5.564138 2.187882 11 12 13 14 15 11 H 0.000000 12 H 1.767034 0.000000 13 C 2.192415 2.175730 0.000000 14 H 2.956846 2.280300 1.092687 0.000000 15 H 2.311926 2.814552 1.091759 1.769983 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 -0.679488 0.321853 -0.043218 2 15 0 0.569231 -0.830533 -1.552790 3 1 0 0.188479 -2.200230 -1.498044 4 1 0 0.951788 -0.704365 -2.918688 5 15 0 0.590751 -0.340475 1.698458 6 1 0 0.952889 0.231498 2.949247 7 1 0 0.301534 -1.684701 2.063144 8 17 0 0.215090 2.351946 -0.307441 9 17 0 -2.532728 -0.882097 0.128770 10 6 0 2.271407 -0.940632 -0.666861 11 1 0 2.647281 -1.957291 -0.797267 12 1 0 2.935500 -0.263074 -1.208323 13 6 0 2.294172 -0.554505 0.850212 14 1 0 2.788489 0.413264 0.964399 15 1 0 2.866344 -1.298473 1.407947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0319820 0.7858865 0.7106924 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 997.3336402740 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.70D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.006423 -0.001543 -0.006819 Ang= 1.09 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.93900568 A.U. after 19 cycles NFock= 19 Conv=0.89D-08 -V/T= 2.0039 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 -0.000770490 0.002200799 -0.001458442 2 15 0.001167088 0.000538553 0.001506257 3 1 -0.000472600 0.000578113 0.000478277 4 1 -0.000587699 -0.000917384 -0.000065221 5 15 0.002478706 -0.000796230 0.000448041 6 1 -0.000758780 -0.000250197 0.000290442 7 1 0.000003166 -0.000547180 -0.000415562 8 17 0.000483386 0.000392131 -0.000164508 9 17 -0.000979773 -0.000590793 -0.000370133 10 6 0.000519357 -0.000579541 0.000270936 11 1 0.000163046 0.000361040 -0.000018357 12 1 0.000013698 -0.000344016 -0.000165680 13 6 -0.000935543 -0.000476632 -0.000052596 14 1 -0.000199876 0.000695386 -0.000204018 15 1 -0.000123686 -0.000264046 -0.000079437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478706 RMS 0.000763626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044372 RMS 0.000456843 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= -2.64D-04 DEPred=-1.94D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 2.4000D+00 1.1433D+00 Trust test= 1.36D+00 RLast= 3.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.01061 0.01953 0.02890 0.03977 Eigenvalues --- 0.04328 0.04756 0.05063 0.05934 0.06213 Eigenvalues --- 0.06578 0.07039 0.07613 0.08269 0.08832 Eigenvalues --- 0.09515 0.09998 0.10284 0.10441 0.11677 Eigenvalues --- 0.12668 0.12998 0.13630 0.14143 0.14256 Eigenvalues --- 0.14759 0.15864 0.18907 0.21292 0.21973 Eigenvalues --- 0.22865 0.24081 0.25632 0.25639 0.25652 Eigenvalues --- 0.36745 0.37231 0.37235 0.37267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.55473710D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.72874 0.00000 0.00431 0.00075 0.26620 Iteration 1 RMS(Cart)= 0.13728349 RMS(Int)= 0.07245775 Iteration 2 RMS(Cart)= 0.07145170 RMS(Int)= 0.00501883 Iteration 3 RMS(Cart)= 0.00376441 RMS(Int)= 0.00373080 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00373080 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00373080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29517 0.00204 0.01773 -0.04380 -0.02409 4.27108 R2 4.26158 0.00197 0.02782 -0.08988 -0.05873 4.20285 R3 4.22190 -0.00047 0.00369 -0.04592 -0.04224 4.17967 R4 4.18888 -0.00112 -0.01263 0.05553 0.04290 4.23178 R5 2.68849 -0.00017 0.00058 -0.00742 -0.00684 2.68165 R6 2.69108 0.00004 -0.00045 0.00258 0.00213 2.69322 R7 3.63221 0.00050 -0.00113 0.01978 0.01576 3.64797 R8 2.68765 -0.00004 0.00028 -0.00124 -0.00096 2.68669 R9 2.68819 -0.00008 0.00079 -0.00704 -0.00625 2.68194 R10 3.61870 0.00005 0.00283 -0.01181 -0.00932 3.60938 R11 2.06308 -0.00004 -0.00011 -0.00010 -0.00021 2.06287 R12 2.06429 0.00001 -0.00014 -0.00152 -0.00166 2.06263 R13 2.95857 -0.00020 -0.00037 -0.00291 -0.00690 2.95167 R14 2.06488 0.00001 -0.00045 0.00086 0.00040 2.06528 R15 2.06313 0.00012 0.00001 -0.00028 -0.00027 2.06285 A1 1.62540 -0.00055 -0.01657 0.03676 0.01704 1.64244 A2 1.73369 0.00019 -0.01852 0.10952 0.08998 1.82367 A3 1.80850 0.00060 0.03784 -0.14234 -0.10450 1.70401 A4 1.70386 -0.00013 -0.01400 0.07256 0.05614 1.76000 A5 1.82500 0.00033 0.03445 -0.12799 -0.09279 1.73221 A6 2.56344 -0.00057 -0.02580 0.05802 0.03302 2.59646 A7 1.89182 0.00034 0.01901 -0.02180 -0.00132 1.89050 A8 2.40342 0.00012 -0.01085 -0.00027 -0.00925 2.39418 A9 1.78181 -0.00006 -0.00302 0.01788 0.00447 1.78629 A10 1.76614 -0.00026 -0.00138 0.00174 -0.00124 1.76490 A11 1.73567 0.00042 0.00395 -0.03155 -0.02588 1.70979 A12 1.78162 -0.00044 -0.00622 0.02460 0.02653 1.80816 A13 2.35254 -0.00039 -0.00423 -0.06418 -0.06681 2.28573 A14 1.94015 0.00076 0.01393 0.04677 0.06206 2.00220 A15 1.76376 0.00005 0.00040 -0.01950 -0.02702 1.73674 A16 1.77862 -0.00016 -0.00442 0.02039 0.01563 1.79426 A17 1.78034 -0.00035 -0.00633 0.01771 0.01278 1.79311 A18 1.76073 0.00010 -0.00113 0.01125 0.01215 1.77288 A19 1.87883 -0.00011 0.00323 -0.01724 -0.00946 1.86937 A20 1.84875 -0.00002 -0.00580 0.04648 0.04734 1.89609 A21 2.03240 0.00023 -0.00171 -0.01576 -0.03610 1.99629 A22 1.88504 0.00010 0.00284 -0.00836 -0.00812 1.87691 A23 1.91815 0.00019 0.00280 -0.00503 0.00198 1.92013 A24 1.89494 -0.00040 -0.00140 0.00162 0.00640 1.90134 A25 2.03070 0.00012 -0.00122 -0.02281 -0.04043 1.99027 A26 1.83085 -0.00004 -0.00145 0.01200 0.01467 1.84552 A27 1.89238 -0.00018 -0.00041 0.01256 0.01781 1.91019 A28 1.90316 -0.00012 -0.00318 0.01930 0.02053 1.92369 A29 1.91196 0.00008 0.00420 -0.01706 -0.00791 1.90404 A30 1.88921 0.00014 0.00199 -0.00168 -0.00212 1.88710 D1 1.38079 0.00053 -0.03019 0.13851 0.10865 1.48943 D2 -2.59809 0.00076 -0.01511 0.10293 0.09079 -2.50730 D3 -0.44074 -0.00001 -0.03930 0.17269 0.13566 -0.30508 D4 3.09572 0.00032 -0.04725 0.22733 0.17946 -3.00801 D5 -0.88316 0.00055 -0.03217 0.19175 0.16160 -0.72155 D6 1.27419 -0.00022 -0.05637 0.26151 0.20647 1.48067 D7 -0.46588 0.00026 -0.06628 0.27919 0.21147 -0.25441 D8 1.83843 0.00049 -0.05120 0.24362 0.19361 2.03204 D9 -2.28741 -0.00028 -0.07539 0.31338 0.23848 -2.04893 D10 2.60672 -0.00060 0.00734 -0.04254 -0.03588 2.57084 D11 -1.33577 -0.00018 0.01650 -0.01470 0.00190 -1.33387 D12 0.52082 0.00020 0.02002 0.00375 0.02199 0.54281 D13 0.86389 -0.00070 0.02839 -0.16443 -0.13635 0.72755 D14 -3.07859 -0.00028 0.03756 -0.13658 -0.09856 3.10603 D15 -1.22200 0.00010 0.04108 -0.11814 -0.07847 -1.30047 D16 -1.84486 -0.00010 0.04651 -0.19639 -0.14956 -1.99442 D17 0.49583 0.00033 0.05568 -0.16854 -0.11177 0.38406 D18 2.35242 0.00071 0.05919 -0.15010 -0.09168 2.26074 D19 2.38429 0.00026 0.06365 -0.40723 -0.34509 2.03920 D20 -1.88572 0.00032 0.06555 -0.40223 -0.33569 -2.22142 D21 0.22242 -0.00006 0.05852 -0.37524 -0.31575 -0.09333 D22 0.44225 -0.00020 0.04317 -0.37960 -0.33728 0.10498 D23 2.45543 -0.00015 0.04507 -0.37460 -0.32788 2.12755 D24 -1.71961 -0.00053 0.03804 -0.34761 -0.30793 -2.02755 D25 -1.36765 0.00006 0.04504 -0.37869 -0.33459 -1.70224 D26 0.64553 0.00012 0.04694 -0.37369 -0.32519 0.32033 D27 2.75367 -0.00026 0.03991 -0.34670 -0.30525 2.44842 D28 -0.50602 -0.00051 0.00921 -0.24077 -0.23090 -0.73692 D29 1.59831 -0.00062 0.00345 -0.22124 -0.21892 1.37939 D30 -2.66947 -0.00056 0.00483 -0.21152 -0.20545 -2.87492 D31 -2.96424 0.00012 0.01732 -0.16449 -0.14632 -3.11056 D32 -0.85992 0.00001 0.01156 -0.14496 -0.13434 -0.99425 D33 1.15549 0.00007 0.01293 -0.13524 -0.12086 1.03463 D34 1.48958 0.00035 0.02381 -0.19354 -0.16970 1.31988 D35 -2.68928 0.00024 0.01805 -0.17401 -0.15772 -2.84700 D36 -0.67388 0.00030 0.01942 -0.16430 -0.14424 -0.81812 D37 0.19118 0.00040 -0.04551 0.41678 0.36831 0.55948 D38 -1.87406 0.00046 -0.04053 0.40182 0.36119 -1.51286 D39 2.34452 0.00032 -0.04349 0.40243 0.35633 2.70085 D40 -1.95033 0.00022 -0.05089 0.45593 0.40523 -1.54510 D41 2.26763 0.00028 -0.04591 0.44096 0.39812 2.66574 D42 0.20301 0.00014 -0.04887 0.44158 0.39325 0.59626 D43 2.27456 0.00022 -0.05511 0.46795 0.41014 2.68470 D44 0.20932 0.00028 -0.05013 0.45299 0.40303 0.61235 D45 -1.85529 0.00014 -0.05309 0.45360 0.39816 -1.45712 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.774966 0.001800 NO RMS Displacement 0.193348 0.001200 NO Predicted change in Energy=-1.693945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.071986 0.357861 -0.317889 2 15 0 -0.353195 0.005373 1.896832 3 1 0 0.863246 0.319845 2.556471 4 1 0 -1.306435 0.352579 2.897803 5 15 0 0.792639 -1.656945 -0.691243 6 1 0 0.711023 -2.510691 -1.825168 7 1 0 2.142245 -1.809165 -0.279443 8 17 0 -2.094002 0.108895 -1.178969 9 17 0 1.822708 1.544875 -0.191923 10 6 0 -0.238540 -1.917264 2.026634 11 1 0 0.634492 -2.146157 2.640691 12 1 0 -1.119105 -2.284203 2.557040 13 6 0 -0.132453 -2.651095 0.651881 14 1 0 -1.129705 -2.840158 0.246691 15 1 0 0.362721 -3.612934 0.797809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.260158 0.000000 3 H 3.022921 1.419065 0.000000 4 H 3.444499 1.425189 2.196610 0.000000 5 P 2.224053 3.282433 3.802674 4.617960 0.000000 6 H 3.333704 4.616971 5.218608 5.880043 1.421734 7 H 3.098435 3.775704 3.769739 5.163471 1.419221 8 Cl 2.211785 3.535771 4.768997 4.159293 3.418883 9 Cl 2.239361 3.386372 3.158312 4.556261 3.400297 10 C 3.271195 1.930422 2.549376 2.655471 2.918552 11 H 3.939849 2.481518 2.478021 3.174427 3.371368 12 H 4.042546 2.502929 3.272734 2.665301 3.820937 13 C 3.161950 2.942015 3.666793 3.929944 1.910003 14 H 3.415384 3.379790 4.392330 4.153698 2.444405 15 H 4.147404 3.848705 4.337069 4.787624 2.495595 6 7 8 9 10 6 H 0.000000 7 H 2.220315 0.000000 8 Cl 3.892039 4.736443 0.000000 9 Cl 4.511203 3.370364 4.286831 0.000000 10 C 4.011259 3.316296 4.221842 4.599690 0.000000 11 H 4.481365 3.303644 5.207661 4.802007 1.091624 12 H 4.754410 4.348299 4.542588 5.556339 1.091499 13 C 2.620484 2.598166 3.849316 4.705405 1.561956 14 H 2.790954 3.470651 3.414570 5.304493 2.194107 15 H 2.866402 2.753318 4.878027 5.451066 2.178720 11 12 13 14 15 11 H 0.000000 12 H 1.761010 0.000000 13 C 2.190555 2.176631 0.000000 14 H 3.053729 2.376323 1.092902 0.000000 15 H 2.370971 2.656356 1.091616 1.768685 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 -0.672537 0.317941 -0.058932 2 15 0 0.597702 -0.826028 -1.537492 3 1 0 0.191684 -2.185601 -1.516138 4 1 0 1.006464 -0.682501 -2.895239 5 15 0 0.627578 -0.169458 1.678466 6 1 0 0.938781 0.576630 2.848010 7 1 0 0.480791 -1.489896 2.177552 8 17 0 -0.139591 2.438008 -0.395500 9 17 0 -2.260043 -1.234290 0.232854 10 6 0 2.262358 -1.028988 -0.581325 11 1 0 2.416877 -2.098850 -0.429134 12 1 0 3.074463 -0.666055 -1.213888 13 6 0 2.314124 -0.281102 0.788965 14 1 0 2.641581 0.751410 0.643616 15 1 0 3.036086 -0.777853 1.439837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9677933 0.8479375 0.7181024 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.0347664059 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.62D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998104 0.027050 -0.010859 -0.054202 Ang= 7.06 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94025826 A.U. after 21 cycles NFock= 21 Conv=0.94D-08 -V/T= 2.0039 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 0.007237937 0.007360940 -0.001151893 2 15 -0.001976001 0.000044415 0.007193989 3 1 -0.000569028 0.001910364 0.000740020 4 1 -0.000802917 -0.001895412 0.000249009 5 15 0.000700576 -0.005901980 -0.003113514 6 1 -0.000611470 -0.000796092 0.000636778 7 1 0.000300828 -0.000196357 -0.000112790 8 17 -0.001441783 -0.000813481 -0.000949275 9 17 -0.002905500 -0.000087191 -0.001725242 10 6 0.000874781 -0.000939292 -0.002547458 11 1 0.001285053 0.000706823 -0.000534772 12 1 -0.001120165 0.000023687 -0.000392722 13 6 -0.000519824 -0.000438070 0.002207289 14 1 -0.000830946 0.001830010 -0.000400947 15 1 0.000378459 -0.000808363 -0.000098471 ------------------------------------------------------------------- Cartesian Forces: Max 0.007360940 RMS 0.002386738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006760843 RMS 0.001472749 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.25D-03 DEPred=-1.69D-04 R= 7.39D+00 TightC=F SS= 1.41D+00 RLast= 1.73D+00 DXNew= 2.4000D+00 5.2012D+00 Trust test= 7.39D+00 RLast= 1.73D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.01068 0.01965 0.03039 0.03941 Eigenvalues --- 0.04401 0.04796 0.05163 0.06069 0.06166 Eigenvalues --- 0.06617 0.07021 0.07755 0.08210 0.08482 Eigenvalues --- 0.09449 0.09949 0.10053 0.10366 0.12131 Eigenvalues --- 0.12456 0.13105 0.13735 0.14117 0.14319 Eigenvalues --- 0.15096 0.16052 0.18155 0.20611 0.22669 Eigenvalues --- 0.23620 0.25626 0.25633 0.25642 0.31082 Eigenvalues --- 0.37221 0.37231 0.37239 0.37663 RFO step: Lambda=-9.61785278D-04 EMin= 2.18352751D-04 Quartic linear search produced a step of 0.11882. Iteration 1 RMS(Cart)= 0.05684939 RMS(Int)= 0.00191778 Iteration 2 RMS(Cart)= 0.00212983 RMS(Int)= 0.00092523 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00092523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27108 0.00676 -0.00286 0.02136 0.01902 4.29010 R2 4.20285 0.00583 -0.00698 0.01522 0.00897 4.21182 R3 4.17967 0.00179 -0.00502 0.00034 -0.00468 4.17499 R4 4.23178 -0.00261 0.00510 0.00183 0.00692 4.23870 R5 2.68165 0.00028 -0.00081 -0.00003 -0.00085 2.68080 R6 2.69322 0.00025 0.00025 0.00133 0.00158 2.69480 R7 3.64797 0.00045 0.00187 0.00279 0.00402 3.65198 R8 2.68669 0.00001 -0.00011 0.00055 0.00044 2.68713 R9 2.68194 0.00027 -0.00074 -0.00011 -0.00085 2.68109 R10 3.60938 -0.00028 -0.00111 -0.00149 -0.00267 3.60671 R11 2.06287 0.00058 -0.00002 0.00078 0.00076 2.06363 R12 2.06263 0.00070 -0.00020 0.00047 0.00028 2.06291 R13 2.95167 -0.00143 -0.00082 -0.00690 -0.00862 2.94305 R14 2.06528 0.00059 0.00005 0.00078 0.00082 2.06611 R15 2.06285 0.00087 -0.00003 0.00088 0.00085 2.06370 A1 1.64244 0.00051 0.00202 -0.00238 -0.00129 1.64115 A2 1.82367 -0.00112 0.01069 0.00818 0.01865 1.84232 A3 1.70401 0.00254 -0.01242 0.00219 -0.01008 1.69393 A4 1.76000 -0.00263 0.00667 -0.00447 0.00180 1.76180 A5 1.73221 0.00263 -0.01103 0.00455 -0.00626 1.72596 A6 2.59646 -0.00120 0.00392 -0.00734 -0.00333 2.59313 A7 1.89050 -0.00008 -0.00016 0.00907 0.00939 1.89989 A8 2.39418 0.00157 -0.00110 -0.00242 -0.00315 2.39103 A9 1.78629 -0.00228 0.00053 -0.00526 -0.00741 1.77887 A10 1.76490 -0.00081 -0.00015 -0.00323 -0.00375 1.76114 A11 1.70979 0.00224 -0.00308 0.00148 -0.00107 1.70872 A12 1.80816 -0.00010 0.00315 0.00134 0.00631 1.81447 A13 2.28573 0.00090 -0.00794 -0.01440 -0.02195 2.26378 A14 2.00220 0.00008 0.00737 0.02162 0.02916 2.03136 A15 1.73674 -0.00124 -0.00321 -0.00920 -0.01433 1.72241 A16 1.79426 -0.00031 0.00186 0.00165 0.00342 1.79767 A17 1.79311 -0.00012 0.00152 -0.00189 -0.00024 1.79287 A18 1.77288 0.00056 0.00144 0.00082 0.00283 1.77572 A19 1.86937 -0.00047 -0.00112 -0.00043 -0.00034 1.86904 A20 1.89609 -0.00134 0.00562 0.00338 0.01053 1.90661 A21 1.99629 0.00231 -0.00429 -0.00452 -0.01343 1.98286 A22 1.87691 0.00097 -0.00097 0.00339 0.00174 1.87865 A23 1.92013 -0.00037 0.00023 0.00006 0.00121 1.92134 A24 1.90134 -0.00114 0.00076 -0.00134 0.00112 1.90246 A25 1.99027 0.00130 -0.00480 -0.00940 -0.01829 1.97199 A26 1.84552 -0.00031 0.00174 0.00177 0.00465 1.85017 A27 1.91019 -0.00091 0.00212 0.00353 0.00691 1.91710 A28 1.92369 -0.00106 0.00244 0.00183 0.00521 1.92890 A29 1.90404 0.00026 -0.00094 -0.00009 0.00036 1.90440 A30 1.88710 0.00068 -0.00025 0.00302 0.00212 1.88922 D1 1.48943 0.00274 0.01291 0.02641 0.03932 1.52875 D2 -2.50730 0.00314 0.01079 0.03213 0.04355 -2.46375 D3 -0.30508 0.00120 0.01612 0.02412 0.04061 -0.26447 D4 -3.00801 0.00001 0.02132 0.02216 0.04328 -2.96473 D5 -0.72155 0.00041 0.01920 0.02788 0.04751 -0.67404 D6 1.48067 -0.00154 0.02453 0.01986 0.04458 1.52524 D7 -0.25441 -0.00024 0.02513 0.02194 0.04679 -0.20763 D8 2.03204 0.00015 0.02300 0.02767 0.05102 2.08306 D9 -2.04893 -0.00179 0.02834 0.01965 0.04808 -2.00084 D10 2.57084 -0.00222 -0.00426 -0.01528 -0.01966 2.55118 D11 -1.33387 -0.00130 0.00023 0.00302 0.00330 -1.33056 D12 0.54281 -0.00129 0.00261 0.00598 0.00799 0.55081 D13 0.72755 -0.00084 -0.01620 -0.02257 -0.03875 0.68880 D14 3.10603 0.00007 -0.01171 -0.00428 -0.01579 3.09024 D15 -1.30047 0.00008 -0.00932 -0.00132 -0.01110 -1.31157 D16 -1.99442 0.00072 -0.01777 -0.01303 -0.03072 -2.02515 D17 0.38406 0.00163 -0.01328 0.00527 -0.00776 0.37630 D18 2.26074 0.00164 -0.01089 0.00822 -0.00307 2.25767 D19 2.03920 -0.00020 -0.04100 -0.06118 -0.10236 1.93683 D20 -2.22142 0.00002 -0.03989 -0.05573 -0.09513 -2.31655 D21 -0.09333 -0.00088 -0.03752 -0.05802 -0.09506 -0.18839 D22 0.10498 -0.00023 -0.04008 -0.06990 -0.11019 -0.00521 D23 2.12755 -0.00001 -0.03896 -0.06445 -0.10296 2.02459 D24 -2.02755 -0.00091 -0.03659 -0.06673 -0.10289 -2.13044 D25 -1.70224 0.00001 -0.03976 -0.06720 -0.10723 -1.80946 D26 0.32033 0.00022 -0.03864 -0.06175 -0.09999 0.22034 D27 2.44842 -0.00067 -0.03627 -0.06403 -0.09992 2.34850 D28 -0.73692 0.00073 -0.02744 -0.04735 -0.07430 -0.81122 D29 1.37939 -0.00003 -0.02601 -0.04948 -0.07555 1.30383 D30 -2.87492 0.00016 -0.02441 -0.04329 -0.06713 -2.94205 D31 -3.11056 0.00039 -0.01739 -0.02560 -0.04269 3.12994 D32 -0.99425 -0.00037 -0.01596 -0.02773 -0.04394 -1.03820 D33 1.03463 -0.00018 -0.01436 -0.02153 -0.03552 0.99910 D34 1.31988 0.00058 -0.02016 -0.02706 -0.04709 1.27278 D35 -2.84700 -0.00017 -0.01874 -0.02919 -0.04835 -2.89535 D36 -0.81812 0.00002 -0.01714 -0.02300 -0.03993 -0.85805 D37 0.55948 0.00107 0.04376 0.07277 0.11597 0.67546 D38 -1.51286 0.00135 0.04292 0.07545 0.11848 -1.39438 D39 2.70085 0.00099 0.04234 0.07072 0.11254 2.81339 D40 -1.54510 0.00036 0.04815 0.07640 0.12470 -1.42040 D41 2.66574 0.00064 0.04730 0.07908 0.12721 2.79295 D42 0.59626 0.00028 0.04673 0.07436 0.12127 0.71753 D43 2.68470 0.00007 0.04873 0.07305 0.12122 2.80592 D44 0.61235 0.00035 0.04789 0.07573 0.12373 0.73608 D45 -1.45712 -0.00001 0.04731 0.07101 0.11779 -1.33933 Item Value Threshold Converged? Maximum Force 0.006761 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.214040 0.001800 NO RMS Displacement 0.057111 0.001200 NO Predicted change in Energy=-6.312081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.071651 0.351504 -0.323684 2 15 0 -0.380934 0.000581 1.897824 3 1 0 0.803332 0.364738 2.588750 4 1 0 -1.370804 0.314125 2.875270 5 15 0 0.802814 -1.667214 -0.680931 6 1 0 0.701963 -2.512236 -1.820123 7 1 0 2.144750 -1.856423 -0.261031 8 17 0 -2.065831 0.113681 -1.244405 9 17 0 1.830428 1.528211 -0.154526 10 6 0 -0.186417 -1.917611 2.029875 11 1 0 0.742941 -2.109447 2.570256 12 1 0 -1.005840 -2.322025 2.627106 13 6 0 -0.161075 -2.638475 0.649586 14 1 0 -1.175920 -2.756904 0.260419 15 1 0 0.275898 -3.631688 0.772834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.270221 0.000000 3 H 3.041060 1.418617 0.000000 4 H 3.452898 1.426027 2.193519 0.000000 5 P 2.228798 3.291319 3.849629 4.614856 0.000000 6 H 3.322471 4.616281 5.265493 5.859300 1.421967 7 H 3.129106 3.806337 3.854116 5.187176 1.418770 8 Cl 2.209308 3.567251 4.794602 4.182698 3.423188 9 Cl 2.243024 3.381703 3.151850 4.571822 3.397622 10 C 3.271283 1.932546 2.549718 2.664228 2.896506 11 H 3.885194 2.483441 2.474991 3.230272 3.281672 12 H 4.089942 2.513337 3.239332 2.672840 3.826633 13 C 3.145668 2.927637 3.702665 3.890368 1.908588 14 H 3.350043 3.304062 4.368434 4.038149 2.447234 15 H 4.145957 3.858809 4.421217 4.764589 2.500046 6 7 8 9 10 6 H 0.000000 7 H 2.223172 0.000000 8 Cl 3.858442 4.751561 0.000000 9 Cl 4.513630 3.400866 4.285973 0.000000 10 C 3.995658 3.268997 4.287103 4.551150 0.000000 11 H 4.409007 3.169428 5.232890 4.673288 1.092025 12 H 4.767663 4.299342 4.695194 5.532288 1.091645 13 C 2.619205 2.599550 3.845733 4.687638 1.557397 14 H 2.813354 3.479889 3.361056 5.250954 2.194198 15 H 2.856244 2.777238 4.856000 5.468191 2.175304 11 12 13 14 15 11 H 0.000000 12 H 1.762571 0.000000 13 C 2.187713 2.173558 0.000000 14 H 3.071901 2.412313 1.093337 0.000000 15 H 2.401264 2.606989 1.092065 1.770760 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 -0.682039 0.295194 -0.066256 2 15 0 0.630662 -0.839694 -1.530068 3 1 0 0.253915 -2.207322 -1.518650 4 1 0 1.056786 -0.688509 -2.882516 5 15 0 0.651233 -0.096763 1.676240 6 1 0 0.937393 0.721670 2.803303 7 1 0 0.592504 -1.399694 2.234656 8 17 0 -0.270523 2.434028 -0.436503 9 17 0 -2.186123 -1.333462 0.274877 10 6 0 2.280205 -1.010212 -0.537763 11 1 0 2.395181 -2.066456 -0.285476 12 1 0 3.117168 -0.730617 -1.180421 13 6 0 2.322464 -0.143734 0.755649 14 1 0 2.562500 0.895042 0.513340 15 1 0 3.100188 -0.528632 1.418676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9573203 0.8559330 0.7166074 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.3987437977 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.63D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.012711 -0.003373 -0.022014 Ang= 2.94 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94117463 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0039 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 0.009128828 0.006976265 -0.000041386 2 15 -0.002274313 -0.000035636 0.006959558 3 1 -0.000466613 0.002003935 0.000619880 4 1 -0.000776964 -0.002143831 0.000101835 5 15 -0.000930609 -0.005774033 -0.004186558 6 1 -0.000383179 -0.000565655 0.000644330 7 1 0.000315093 -0.000017783 0.000116026 8 17 -0.001673318 -0.000934665 -0.001041908 9 17 -0.003257579 -0.000402370 -0.001722050 10 6 -0.000098879 -0.000254120 -0.002422087 11 1 0.001229357 0.000833704 -0.000599897 12 1 -0.001119560 0.000320092 -0.000059186 13 6 0.000437356 -0.001051977 0.002267388 14 1 -0.000567668 0.001716897 -0.000323906 15 1 0.000438047 -0.000670821 -0.000312039 ------------------------------------------------------------------- Cartesian Forces: Max 0.009128828 RMS 0.002525814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006123492 RMS 0.001438713 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.16D-04 DEPred=-6.31D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 4.0363D+00 1.5761D+00 Trust test= 1.45D+00 RLast= 5.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01076 0.01526 0.02871 0.03498 Eigenvalues --- 0.04439 0.04752 0.04822 0.05259 0.06101 Eigenvalues --- 0.06534 0.06920 0.07855 0.08053 0.08178 Eigenvalues --- 0.08344 0.09517 0.09893 0.10067 0.10406 Eigenvalues --- 0.12238 0.12614 0.13372 0.13881 0.14121 Eigenvalues --- 0.14353 0.15612 0.16187 0.19162 0.20352 Eigenvalues --- 0.23057 0.23853 0.25635 0.25641 0.25673 Eigenvalues --- 0.36641 0.37232 0.37240 0.37254 RFO step: Lambda=-3.99904355D-03 EMin= 5.36982024D-04 Quartic linear search produced a step of 1.23257. Iteration 1 RMS(Cart)= 0.09706441 RMS(Int)= 0.00405222 Iteration 2 RMS(Cart)= 0.00457695 RMS(Int)= 0.00132741 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00132741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29010 0.00612 0.02344 0.12080 0.14507 4.43517 R2 4.21182 0.00494 0.01105 0.11401 0.12545 4.33727 R3 4.17499 0.00206 -0.00577 0.04384 0.03807 4.21306 R4 4.23870 -0.00312 0.00853 -0.04996 -0.04142 4.19728 R5 2.68080 0.00043 -0.00104 0.00696 0.00591 2.68671 R6 2.69480 0.00013 0.00195 0.00286 0.00482 2.69962 R7 3.65198 -0.00001 0.00495 -0.00265 0.00192 3.65390 R8 2.68713 -0.00015 0.00054 0.00076 0.00131 2.68843 R9 2.68109 0.00032 -0.00105 0.00524 0.00419 2.68528 R10 3.60671 -0.00016 -0.00330 0.00664 0.00319 3.60990 R11 2.06363 0.00061 0.00094 0.00391 0.00484 2.06847 R12 2.06291 0.00068 0.00034 0.00396 0.00430 2.06721 R13 2.94305 -0.00058 -0.01062 -0.01713 -0.02894 2.91411 R14 2.06611 0.00045 0.00101 0.00260 0.00362 2.06972 R15 2.06370 0.00075 0.00105 0.00383 0.00488 2.06858 A1 1.64115 0.00100 -0.00159 -0.00998 -0.01348 1.62766 A2 1.84232 -0.00133 0.02298 -0.04634 -0.02491 1.81740 A3 1.69393 0.00250 -0.01242 0.09509 0.08238 1.77631 A4 1.76180 -0.00288 0.00222 -0.07903 -0.07677 1.68503 A5 1.72596 0.00270 -0.00771 0.09552 0.08705 1.81301 A6 2.59313 -0.00102 -0.00411 -0.04443 -0.04808 2.54505 A7 1.89989 -0.00026 0.01158 0.02662 0.03924 1.93913 A8 2.39103 0.00166 -0.00388 0.01347 0.00799 2.39902 A9 1.77887 -0.00230 -0.00914 -0.01987 -0.03160 1.74727 A10 1.76114 -0.00070 -0.00462 -0.01543 -0.02038 1.74076 A11 1.70872 0.00227 -0.00131 0.03891 0.03928 1.74800 A12 1.81447 -0.00016 0.00778 -0.03376 -0.02483 1.78965 A13 2.26378 0.00116 -0.02706 0.00815 -0.01890 2.24488 A14 2.03136 -0.00038 0.03594 0.02442 0.05907 2.09043 A15 1.72241 -0.00128 -0.01766 -0.00557 -0.02444 1.69797 A16 1.79767 -0.00021 0.00421 -0.00800 -0.00419 1.79349 A17 1.79287 0.00015 -0.00030 -0.02182 -0.02319 1.76969 A18 1.77572 0.00041 0.00349 -0.01102 -0.00674 1.76898 A19 1.86904 -0.00055 -0.00042 0.00152 0.00367 1.87270 A20 1.90661 -0.00148 0.01298 -0.03931 -0.02519 1.88143 A21 1.98286 0.00220 -0.01655 0.03694 0.01402 1.99689 A22 1.87865 0.00094 0.00214 0.01449 0.01571 1.89436 A23 1.92134 -0.00033 0.00150 -0.00002 0.00245 1.92379 A24 1.90246 -0.00083 0.00139 -0.01436 -0.01038 1.89208 A25 1.97199 0.00140 -0.02254 0.01470 -0.01277 1.95922 A26 1.85017 -0.00035 0.00573 -0.00753 0.00039 1.85057 A27 1.91710 -0.00107 0.00851 -0.01099 -0.00182 1.91528 A28 1.92890 -0.00125 0.00643 -0.01375 -0.00724 1.92166 A29 1.90440 0.00054 0.00045 0.00793 0.01097 1.91537 A30 1.88922 0.00067 0.00261 0.00903 0.01086 1.90008 D1 1.52875 0.00289 0.04846 0.05863 0.10634 1.63509 D2 -2.46375 0.00334 0.05368 0.09213 0.14607 -2.31769 D3 -0.26447 0.00139 0.05006 0.01605 0.06495 -0.19952 D4 -2.96473 0.00000 0.05335 -0.03330 0.01988 -2.94485 D5 -0.67404 0.00045 0.05856 0.00019 0.05960 -0.61444 D6 1.52524 -0.00150 0.05495 -0.07588 -0.02151 1.50373 D7 -0.20763 -0.00022 0.05767 -0.04541 0.01173 -0.19590 D8 2.08306 0.00024 0.06288 -0.01192 0.05145 2.13451 D9 -2.00084 -0.00171 0.05927 -0.08799 -0.02966 -2.03051 D10 2.55118 -0.00212 -0.02423 -0.05498 -0.07887 2.47231 D11 -1.33056 -0.00133 0.00407 -0.01502 -0.01050 -1.34106 D12 0.55081 -0.00171 0.00985 -0.02319 -0.01447 0.53634 D13 0.68880 -0.00060 -0.04776 0.00524 -0.04270 0.64610 D14 3.09024 0.00020 -0.01946 0.04520 0.02567 3.11591 D15 -1.31157 -0.00018 -0.01368 0.03703 0.02170 -1.28987 D16 -2.02515 0.00084 -0.03787 0.04884 0.01161 -2.01354 D17 0.37630 0.00163 -0.00957 0.08880 0.07997 0.45627 D18 2.25767 0.00126 -0.00379 0.08063 0.07601 2.33368 D19 1.93683 -0.00029 -0.12617 0.01917 -0.10697 1.82986 D20 -2.31655 -0.00024 -0.11725 0.01680 -0.09953 -2.41608 D21 -0.18839 -0.00088 -0.11717 -0.00523 -0.12179 -0.31018 D22 -0.00521 -0.00012 -0.13582 -0.01505 -0.15106 -0.15627 D23 2.02459 -0.00007 -0.12690 -0.01742 -0.14362 1.88098 D24 -2.13044 -0.00071 -0.12682 -0.03945 -0.16587 -2.29631 D25 -1.80946 -0.00001 -0.13216 -0.00326 -0.13518 -1.94465 D26 0.22034 0.00004 -0.12325 -0.00563 -0.12774 0.09260 D27 2.34850 -0.00060 -0.12316 -0.02766 -0.15000 2.19850 D28 -0.81122 0.00139 -0.09158 0.01978 -0.06925 -0.88047 D29 1.30383 0.00044 -0.09313 0.00642 -0.08531 1.21852 D30 -2.94205 0.00051 -0.08275 0.00738 -0.07323 -3.01529 D31 3.12994 0.00063 -0.05262 0.02272 -0.02912 3.10081 D32 -1.03820 -0.00032 -0.05416 0.00937 -0.04519 -1.08339 D33 0.99910 -0.00026 -0.04378 0.01033 -0.03311 0.96600 D34 1.27278 0.00069 -0.05805 0.04068 -0.01644 1.25634 D35 -2.89535 -0.00026 -0.05959 0.02733 -0.03251 -2.92786 D36 -0.85805 -0.00019 -0.04921 0.02829 -0.02042 -0.87847 D37 0.67546 0.00088 0.14294 0.00430 0.14839 0.82385 D38 -1.39438 0.00126 0.14604 0.01365 0.16097 -1.23341 D39 2.81339 0.00086 0.13872 0.00596 0.14521 2.95861 D40 -1.42040 0.00034 0.15370 -0.02259 0.13219 -1.28822 D41 2.79295 0.00072 0.15679 -0.01324 0.14477 2.93772 D42 0.71753 0.00031 0.14947 -0.02093 0.12901 0.84655 D43 2.80592 -0.00012 0.14941 -0.03162 0.11792 2.92384 D44 0.73608 0.00026 0.15251 -0.02227 0.13050 0.86658 D45 -1.33933 -0.00015 0.14519 -0.02996 0.11474 -1.22459 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.308459 0.001800 NO RMS Displacement 0.096268 0.001200 NO Predicted change in Energy=-3.130072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000111 0.396764 -0.325593 2 15 0 -0.393626 0.000957 1.954065 3 1 0 0.705655 0.432410 2.745768 4 1 0 -1.456261 0.197732 2.888363 5 15 0 0.842901 -1.708391 -0.679886 6 1 0 0.663896 -2.558647 -1.806376 7 1 0 2.163795 -2.019653 -0.258506 8 17 0 -1.979390 0.043352 -1.288933 9 17 0 1.805170 1.688839 -0.256268 10 6 0 -0.128441 -1.913300 2.016968 11 1 0 0.845176 -2.091818 2.484216 12 1 0 -0.905566 -2.337584 2.659403 13 6 0 -0.196841 -2.611691 0.643802 14 1 0 -1.226988 -2.610633 0.271818 15 1 0 0.144283 -3.647521 0.738378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.346989 0.000000 3 H 3.151608 1.421746 0.000000 4 H 3.534049 1.428575 2.179286 0.000000 5 P 2.295184 3.374695 4.041902 4.653155 0.000000 6 H 3.371658 4.670208 5.447034 5.842368 1.422658 7 H 3.244389 3.939383 4.143000 5.284353 1.420988 8 Cl 2.229455 3.610191 4.862061 4.212755 3.377109 9 Cl 2.221104 3.545310 3.435079 4.769595 3.556204 10 C 3.292485 1.933562 2.594074 2.641759 2.873763 11 H 3.847412 2.489056 2.541575 3.271389 3.187250 12 H 4.148097 2.495669 3.205676 2.604518 3.821501 13 C 3.166896 2.929410 3.807796 3.810125 1.910278 14 H 3.302509 3.216341 4.372144 3.845229 2.450351 15 H 4.184391 3.883122 4.581549 4.687232 2.501952 6 7 8 9 10 6 H 0.000000 7 H 2.221736 0.000000 8 Cl 3.745011 4.741703 0.000000 9 Cl 4.663312 3.725792 4.254047 0.000000 10 C 3.957553 3.231630 4.264209 4.677805 0.000000 11 H 4.319718 3.044090 5.174338 4.767097 1.094587 12 H 4.738698 4.246910 4.734059 5.662271 1.093921 13 C 2.597509 2.595625 3.736602 4.828326 1.542081 14 H 2.810166 3.482514 3.169494 5.287562 2.176838 15 H 2.816277 2.778877 4.716198 5.676672 2.171795 11 12 13 14 15 11 H 0.000000 12 H 1.776567 0.000000 13 C 2.177887 2.154083 0.000000 14 H 3.075343 2.424547 1.095251 0.000000 15 H 2.441190 2.551167 1.094648 1.781347 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 -0.704777 0.255492 -0.107068 2 15 0 0.674984 -1.099015 -1.437455 3 1 0 0.278647 -2.462396 -1.363489 4 1 0 1.212768 -1.075156 -2.760726 5 15 0 0.701911 0.136962 1.702641 6 1 0 1.036976 1.157697 2.635266 7 1 0 0.726928 -1.038205 2.501116 8 17 0 -0.169933 2.334475 -0.708933 9 17 0 -2.352663 -1.142318 0.406645 10 6 0 2.265367 -1.146296 -0.338771 11 1 0 2.302942 -2.131246 0.137236 12 1 0 3.131368 -1.046094 -0.999577 13 6 0 2.336038 -0.035396 0.728431 14 1 0 2.507160 0.935210 0.250713 15 1 0 3.159261 -0.239330 1.420506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9711336 0.8083154 0.6981805 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.8338007213 Hartrees. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.77D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997457 0.068854 0.004083 0.017957 Ang= 8.17 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94319707 A.U. after 21 cycles NFock= 21 Conv=0.71D-08 -V/T= 2.0039 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 0.004328674 -0.004021920 0.002786072 2 15 -0.001041537 0.001216747 -0.004376874 3 1 0.000424109 -0.000561230 -0.000149104 4 1 -0.000285913 -0.000939012 -0.001290124 5 15 -0.005586552 0.001812110 -0.000610072 6 1 0.000447300 0.001348223 -0.000255753 7 1 0.000457438 0.000362537 0.000151002 8 17 0.000656989 -0.000146951 0.000791221 9 17 -0.001203546 -0.000630958 0.000089809 10 6 0.000171020 -0.000038309 0.004734964 11 1 -0.000681803 0.000757916 0.000071715 12 1 0.001618828 0.000002957 0.001143678 13 6 -0.000047465 -0.000417299 -0.002117774 14 1 0.001203443 0.000305219 -0.001172395 15 1 -0.000460987 0.000949969 0.000203635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586552 RMS 0.001788520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005247886 RMS 0.001093331 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.02D-03 DEPred=-3.13D-03 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 4.0363D+00 2.1182D+00 Trust test= 6.46D-01 RLast= 7.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.01168 0.01735 0.03049 0.03692 Eigenvalues --- 0.04426 0.04834 0.04994 0.05319 0.06029 Eigenvalues --- 0.06498 0.06861 0.07777 0.07837 0.08001 Eigenvalues --- 0.08292 0.09580 0.09815 0.10023 0.10482 Eigenvalues --- 0.12234 0.12733 0.13393 0.13947 0.14183 Eigenvalues --- 0.14744 0.15572 0.16292 0.18703 0.20294 Eigenvalues --- 0.23499 0.23844 0.25636 0.25646 0.25689 Eigenvalues --- 0.36714 0.37233 0.37241 0.37255 RFO step: Lambda=-9.24867505D-04 EMin= 6.35120765D-04 Quartic linear search produced a step of -0.15312. Iteration 1 RMS(Cart)= 0.05811875 RMS(Int)= 0.00183972 Iteration 2 RMS(Cart)= 0.00222087 RMS(Int)= 0.00032302 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00032301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43517 -0.00391 -0.02221 -0.00309 -0.02536 4.40981 R2 4.33727 -0.00525 -0.01921 -0.01962 -0.03856 4.29871 R3 4.21306 -0.00091 -0.00583 -0.01035 -0.01618 4.19688 R4 4.19728 -0.00134 0.00634 -0.00508 0.00126 4.19854 R5 2.68671 0.00007 -0.00091 -0.00175 -0.00266 2.68405 R6 2.69962 -0.00076 -0.00074 -0.00219 -0.00292 2.69669 R7 3.65390 -0.00064 -0.00029 -0.00210 -0.00270 3.65120 R8 2.68843 -0.00066 -0.00020 -0.00339 -0.00359 2.68484 R9 2.68528 0.00039 -0.00064 -0.00086 -0.00151 2.68377 R10 3.60990 -0.00034 -0.00049 -0.00171 -0.00201 3.60790 R11 2.06847 -0.00070 -0.00074 -0.00117 -0.00191 2.06656 R12 2.06721 -0.00048 -0.00066 -0.00109 -0.00175 2.06546 R13 2.91411 0.00368 0.00443 0.00331 0.00756 2.92168 R14 2.06972 -0.00073 -0.00055 -0.00112 -0.00168 2.06805 R15 2.06858 -0.00103 -0.00075 -0.00188 -0.00262 2.06596 A1 1.62766 0.00121 0.00206 0.01007 0.01176 1.63943 A2 1.81740 -0.00095 0.00381 0.01127 0.01526 1.83266 A3 1.77631 0.00013 -0.01261 -0.01276 -0.02513 1.75118 A4 1.68503 -0.00094 0.01176 -0.00489 0.00651 1.69154 A5 1.81301 0.00071 -0.01333 -0.00596 -0.01870 1.79431 A6 2.54505 0.00043 0.00736 0.00550 0.01274 2.55779 A7 1.93913 -0.00041 -0.00601 0.00377 -0.00203 1.93710 A8 2.39902 -0.00041 -0.00122 0.00042 -0.00052 2.39850 A9 1.74727 0.00153 0.00484 -0.00762 -0.00385 1.74343 A10 1.74076 0.00084 0.00312 0.00198 0.00496 1.74572 A11 1.74800 -0.00126 -0.00601 -0.00656 -0.01272 1.73528 A12 1.78965 -0.00078 0.00380 0.00454 0.00936 1.79900 A13 2.24488 -0.00034 0.00289 -0.02070 -0.01768 2.22720 A14 2.09043 -0.00045 -0.00904 0.01776 0.00902 2.09944 A15 1.69797 -0.00010 0.00374 -0.01081 -0.00756 1.69041 A16 1.79349 0.00032 0.00064 0.00550 0.00611 1.79960 A17 1.76969 0.00116 0.00355 0.01069 0.01464 1.78433 A18 1.76898 -0.00025 0.00103 -0.00226 -0.00109 1.76789 A19 1.87270 0.00042 -0.00056 -0.00621 -0.00692 1.86579 A20 1.88143 0.00101 0.00386 0.01929 0.02376 1.90519 A21 1.99689 -0.00324 -0.00215 -0.02709 -0.03006 1.96683 A22 1.89436 -0.00099 -0.00240 -0.00199 -0.00453 1.88983 A23 1.92379 0.00158 -0.00037 0.00420 0.00353 1.92732 A24 1.89208 0.00124 0.00159 0.01284 0.01500 1.90708 A25 1.95922 0.00129 0.00195 -0.01698 -0.01604 1.94318 A26 1.85057 -0.00140 -0.00006 -0.00559 -0.00552 1.84505 A27 1.91528 -0.00011 0.00028 0.00914 0.00994 1.92521 A28 1.92166 0.00045 0.00111 0.00919 0.01068 1.93234 A29 1.91537 -0.00052 -0.00168 0.00036 -0.00118 1.91420 A30 1.90008 0.00025 -0.00166 0.00437 0.00254 1.90262 D1 1.63509 0.00048 -0.01628 0.05568 0.03966 1.67475 D2 -2.31769 0.00088 -0.02237 0.06766 0.04574 -2.27195 D3 -0.19952 0.00131 -0.00995 0.06528 0.05603 -0.14348 D4 -2.94485 -0.00026 -0.00304 0.05427 0.05112 -2.89373 D5 -0.61444 0.00014 -0.00913 0.06625 0.05720 -0.55724 D6 1.50373 0.00057 0.00329 0.06388 0.06750 1.57123 D7 -0.19590 -0.00054 -0.00180 0.06095 0.05915 -0.13675 D8 2.13451 -0.00014 -0.00788 0.07292 0.06523 2.19974 D9 -2.03051 0.00029 0.00454 0.07055 0.07553 -1.95498 D10 2.47231 0.00010 0.01208 -0.02649 -0.01454 2.45777 D11 -1.34106 -0.00073 0.00161 -0.01802 -0.01642 -1.35749 D12 0.53634 -0.00123 0.00222 -0.02205 -0.01980 0.51654 D13 0.64610 0.00098 0.00654 -0.03879 -0.03225 0.61386 D14 3.11591 0.00016 -0.00393 -0.03032 -0.03412 3.08179 D15 -1.28987 -0.00035 -0.00332 -0.03434 -0.03750 -1.32737 D16 -2.01354 0.00063 -0.00178 -0.03772 -0.03968 -2.05322 D17 0.45627 -0.00019 -0.01225 -0.02925 -0.04156 0.41471 D18 2.33368 -0.00070 -0.01164 -0.03327 -0.04493 2.28874 D19 1.82986 -0.00029 0.01638 -0.12432 -0.10779 1.72207 D20 -2.41608 -0.00071 0.01524 -0.12001 -0.10456 -2.52064 D21 -0.31018 -0.00049 0.01865 -0.10723 -0.08823 -0.39841 D22 -0.15627 0.00007 0.02313 -0.12440 -0.10123 -0.25750 D23 1.88098 -0.00035 0.02199 -0.12009 -0.09800 1.78298 D24 -2.29631 -0.00013 0.02540 -0.10731 -0.08167 -2.37798 D25 -1.94465 -0.00030 0.02070 -0.12578 -0.10511 -2.04976 D26 0.09260 -0.00072 0.01956 -0.12147 -0.10188 -0.00928 D27 2.19850 -0.00049 0.02297 -0.10869 -0.08556 2.11294 D28 -0.88047 0.00032 0.01060 -0.04367 -0.03346 -0.91394 D29 1.21852 0.00071 0.01306 -0.04573 -0.03299 1.18553 D30 -3.01529 0.00018 0.01121 -0.03902 -0.02800 -3.04328 D31 3.10081 0.00032 0.00446 -0.02093 -0.01655 3.08426 D32 -1.08339 0.00071 0.00692 -0.02299 -0.01607 -1.09946 D33 0.96600 0.00017 0.00507 -0.01628 -0.01108 0.95491 D34 1.25634 -0.00026 0.00252 -0.02896 -0.02664 1.22970 D35 -2.92786 0.00013 0.00498 -0.03102 -0.02616 -2.95402 D36 -0.87847 -0.00040 0.00313 -0.02431 -0.02117 -0.89964 D37 0.82385 -0.00037 -0.02272 0.10599 0.08271 0.90656 D38 -1.23341 0.00027 -0.02465 0.11766 0.09279 -1.14062 D39 2.95861 0.00001 -0.02224 0.10632 0.08367 3.04227 D40 -1.28822 0.00017 -0.02024 0.12997 0.10960 -1.17861 D41 2.93772 0.00081 -0.02217 0.14164 0.11968 3.05740 D42 0.84655 0.00054 -0.01975 0.13031 0.11056 0.95710 D43 2.92384 -0.00029 -0.01806 0.12222 0.10388 3.02771 D44 0.86658 0.00035 -0.01998 0.13389 0.11395 0.98053 D45 -1.22459 0.00009 -0.01757 0.12256 0.10483 -1.11976 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.243124 0.001800 NO RMS Displacement 0.058386 0.001200 NO Predicted change in Energy=-7.108438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.001206 0.374604 -0.322826 2 15 0 -0.432485 -0.008704 1.937824 3 1 0 0.634710 0.463095 2.747678 4 1 0 -1.523662 0.160087 2.841844 5 15 0 0.828280 -1.714283 -0.679376 6 1 0 0.631858 -2.542040 -1.817265 7 1 0 2.146478 -2.043027 -0.265585 8 17 0 -1.947977 0.068153 -1.342212 9 17 0 1.839628 1.612997 -0.171621 10 6 0 -0.081396 -1.906624 2.025973 11 1 0 0.932939 -2.024478 2.417310 12 1 0 -0.776911 -2.367681 2.731893 13 6 0 -0.213679 -2.602097 0.651493 14 1 0 -1.247447 -2.560981 0.294751 15 1 0 0.092112 -3.648204 0.737338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.333571 0.000000 3 H 3.136424 1.420339 0.000000 4 H 3.519428 1.427028 2.181571 0.000000 5 P 2.274781 3.368718 4.064867 4.630754 0.000000 6 H 3.337346 4.653097 5.465304 5.801297 1.420758 7 H 3.232709 3.955316 4.200695 5.289589 1.420191 8 Cl 2.220895 3.614037 4.853190 4.206521 3.365120 9 Cl 2.221773 3.498881 3.361013 4.743800 3.514460 10 C 3.275314 1.932132 2.578611 2.648976 2.860667 11 H 3.759264 2.481457 2.527073 3.314731 3.113942 12 H 4.178146 2.512756 3.163260 2.638056 3.826267 13 C 3.139463 2.903138 3.809089 3.760765 1.909216 14 H 3.249337 3.142923 4.324858 3.737404 2.444271 15 H 4.161153 3.868117 4.608542 4.641417 2.507802 6 7 8 9 10 6 H 0.000000 7 H 2.225040 0.000000 8 Cl 3.700585 4.730832 0.000000 9 Cl 4.629382 3.670081 4.254736 0.000000 10 C 3.960172 3.198947 4.327648 4.572470 0.000000 11 H 4.276698 2.944647 5.178106 4.555861 1.093576 12 H 4.765488 4.199581 4.889071 5.578751 1.092995 13 C 2.610231 2.593055 3.756712 4.760316 1.546084 14 H 2.827147 3.478646 3.175332 5.212449 2.187461 15 H 2.835652 2.793361 4.722055 5.617851 2.173427 11 12 13 14 15 11 H 0.000000 12 H 1.772099 0.000000 13 C 2.183228 2.168005 0.000000 14 H 3.089850 2.489665 1.094363 0.000000 15 H 2.483099 2.524518 1.093260 1.781111 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 -0.701372 0.247739 -0.103740 2 15 0 0.692502 -1.044797 -1.457262 3 1 0 0.301001 -2.409913 -1.433886 4 1 0 1.248662 -0.968368 -2.769228 5 15 0 0.698683 0.163777 1.687189 6 1 0 0.999118 1.207979 2.602577 7 1 0 0.756359 -1.001271 2.497299 8 17 0 -0.273694 2.349687 -0.679310 9 17 0 -2.255688 -1.252520 0.415488 10 6 0 2.255092 -1.144365 -0.325215 11 1 0 2.213456 -2.107995 0.190141 12 1 0 3.152035 -1.128004 -0.949606 13 6 0 2.324783 0.012360 0.698262 14 1 0 2.452521 0.972593 0.189079 15 1 0 3.167734 -0.146218 1.376129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9605188 0.8308511 0.7055574 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 994.1744063597 Hartrees. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.72D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.004144 -0.003647 -0.016815 Ang= -2.03 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94396992 A.U. after 20 cycles NFock= 20 Conv=0.77D-08 -V/T= 2.0039 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 0.005490607 -0.002092041 0.002551787 2 15 -0.000544331 0.001311947 -0.001045211 3 1 0.000342137 0.000310855 0.000330120 4 1 -0.000798859 -0.001081175 -0.000689080 5 15 -0.004343695 0.000473760 -0.001107412 6 1 0.000096871 0.000545634 -0.000285861 7 1 0.000525507 0.000424361 0.000047029 8 17 -0.000732367 -0.000351641 -0.000031346 9 17 -0.000925526 -0.000150669 -0.000193764 10 6 -0.001141260 0.000846444 0.000722920 11 1 0.000368828 0.000208535 -0.000222653 12 1 0.000225585 0.000457967 0.000372216 13 6 0.001252643 -0.000821184 -0.000035716 14 1 0.000017719 -0.000204995 0.000057703 15 1 0.000166141 0.000122202 -0.000470732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005490607 RMS 0.001292865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583218 RMS 0.000624859 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 Update second derivatives using D2CorX and points 14 15 DE= -7.73D-04 DEPred=-7.11D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 4.0363D+00 1.4534D+00 Trust test= 1.09D+00 RLast= 4.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00949 0.01782 0.03153 0.03689 Eigenvalues --- 0.04478 0.04866 0.04979 0.05301 0.05779 Eigenvalues --- 0.06233 0.06704 0.07222 0.07834 0.08099 Eigenvalues --- 0.08137 0.09252 0.09653 0.10024 0.10482 Eigenvalues --- 0.11251 0.12187 0.13055 0.13531 0.14005 Eigenvalues --- 0.14225 0.15579 0.16053 0.18614 0.20403 Eigenvalues --- 0.22474 0.24212 0.25602 0.25637 0.25676 Eigenvalues --- 0.36763 0.37233 0.37253 0.37267 RFO step: Lambda=-6.54292610D-04 EMin= 1.25784959D-03 Quartic linear search produced a step of 0.41122. Iteration 1 RMS(Cart)= 0.03751008 RMS(Int)= 0.00059299 Iteration 2 RMS(Cart)= 0.00069883 RMS(Int)= 0.00029271 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40981 -0.00148 -0.01043 -0.02049 -0.03096 4.37885 R2 4.29871 -0.00258 -0.01585 -0.02855 -0.04424 4.25447 R3 4.19688 0.00071 -0.00665 0.00288 -0.00377 4.19312 R4 4.19854 -0.00087 0.00052 -0.01229 -0.01177 4.18677 R5 2.68405 0.00055 -0.00109 0.00173 0.00064 2.68469 R6 2.69669 0.00005 -0.00120 -0.00125 -0.00245 2.69425 R7 3.65120 -0.00024 -0.00111 -0.00115 -0.00245 3.64875 R8 2.68484 -0.00010 -0.00148 -0.00193 -0.00341 2.68144 R9 2.68377 0.00040 -0.00062 0.00164 0.00102 2.68480 R10 3.60790 -0.00021 -0.00083 0.00194 0.00127 3.60916 R11 2.06656 0.00024 -0.00079 -0.00011 -0.00089 2.06567 R12 2.06546 -0.00010 -0.00072 -0.00091 -0.00163 2.06383 R13 2.92168 0.00145 0.00311 0.00990 0.01289 2.93457 R14 2.06805 -0.00005 -0.00069 -0.00065 -0.00134 2.06671 R15 2.06596 -0.00011 -0.00108 -0.00126 -0.00234 2.06362 A1 1.63943 0.00148 0.00484 0.01656 0.02063 1.66006 A2 1.83266 -0.00103 0.00627 -0.01744 -0.01110 1.82155 A3 1.75118 0.00043 -0.01033 0.00655 -0.00365 1.74753 A4 1.69154 -0.00120 0.00268 -0.01609 -0.01347 1.67807 A5 1.79431 0.00099 -0.00769 0.01221 0.00492 1.79923 A6 2.55779 0.00016 0.00524 0.00630 0.01144 2.56923 A7 1.93710 -0.00017 -0.00084 -0.00008 -0.00067 1.93643 A8 2.39850 0.00015 -0.00021 -0.00016 -0.00038 2.39813 A9 1.74343 -0.00052 -0.00158 -0.00189 -0.00450 1.73893 A10 1.74572 0.00029 0.00204 0.00632 0.00821 1.75393 A11 1.73528 0.00008 -0.00523 -0.00298 -0.00816 1.72712 A12 1.79900 0.00014 0.00385 -0.00369 0.00101 1.80001 A13 2.22720 0.00031 -0.00727 0.00306 -0.00435 2.22285 A14 2.09944 -0.00082 0.00371 -0.01568 -0.01185 2.08759 A15 1.69041 -0.00025 -0.00311 0.01059 0.00691 1.69732 A16 1.79960 0.00024 0.00251 0.00203 0.00440 1.80400 A17 1.78433 0.00066 0.00602 0.00949 0.01587 1.80020 A18 1.76789 0.00011 -0.00045 -0.00406 -0.00431 1.76357 A19 1.86579 -0.00023 -0.00284 -0.00579 -0.00860 1.85719 A20 1.90519 -0.00004 0.00977 -0.00080 0.00941 1.91460 A21 1.96683 -0.00020 -0.01236 0.00557 -0.00769 1.95914 A22 1.88983 0.00001 -0.00186 -0.00108 -0.00305 1.88678 A23 1.92732 0.00031 0.00145 -0.00267 -0.00143 1.92588 A24 1.90708 0.00014 0.00617 0.00434 0.01103 1.91811 A25 1.94318 0.00051 -0.00660 0.00850 0.00079 1.94396 A26 1.84505 -0.00013 -0.00227 -0.00327 -0.00529 1.83976 A27 1.92521 -0.00044 0.00409 -0.00526 -0.00074 1.92448 A28 1.93234 -0.00066 0.00439 -0.00217 0.00255 1.93489 A29 1.91420 0.00064 -0.00048 0.00250 0.00228 1.91648 A30 1.90262 0.00003 0.00104 -0.00072 0.00015 1.90276 D1 1.67475 0.00088 0.01631 0.02432 0.04080 1.71554 D2 -2.27195 0.00142 0.01881 0.03759 0.05681 -2.21514 D3 -0.14348 0.00106 0.02304 0.02847 0.05196 -0.09152 D4 -2.89373 -0.00007 0.02102 0.01032 0.03117 -2.86255 D5 -0.55724 0.00048 0.02352 0.02360 0.04719 -0.51005 D6 1.57123 0.00012 0.02776 0.01448 0.04234 1.61357 D7 -0.13675 -0.00048 0.02432 0.00768 0.03197 -0.10477 D8 2.19974 0.00006 0.02682 0.02095 0.04799 2.24773 D9 -1.95498 -0.00030 0.03106 0.01183 0.04314 -1.91184 D10 2.45777 -0.00036 -0.00598 -0.01324 -0.01946 2.43831 D11 -1.35749 -0.00086 -0.00675 -0.03362 -0.04042 -1.39791 D12 0.51654 -0.00115 -0.00814 -0.03644 -0.04479 0.47175 D13 0.61386 0.00059 -0.01326 0.00371 -0.00958 0.60428 D14 3.08179 0.00009 -0.01403 -0.01667 -0.03054 3.05125 D15 -1.32737 -0.00020 -0.01542 -0.01949 -0.03491 -1.36228 D16 -2.05322 0.00057 -0.01632 -0.00098 -0.01742 -2.07064 D17 0.41471 0.00007 -0.01709 -0.02136 -0.03839 0.37633 D18 2.28874 -0.00022 -0.01848 -0.02419 -0.04276 2.24598 D19 1.72207 -0.00036 -0.04432 -0.01303 -0.05720 1.66487 D20 -2.52064 -0.00050 -0.04300 -0.01787 -0.06066 -2.58129 D21 -0.39841 -0.00047 -0.03628 -0.00920 -0.04511 -0.44352 D22 -0.25750 -0.00008 -0.04163 -0.01168 -0.05328 -0.31078 D23 1.78298 -0.00021 -0.04030 -0.01652 -0.05673 1.72625 D24 -2.37798 -0.00018 -0.03359 -0.00785 -0.04119 -2.41917 D25 -2.04976 -0.00043 -0.04322 -0.01668 -0.05987 -2.10963 D26 -0.00928 -0.00057 -0.04190 -0.02152 -0.06333 -0.07261 D27 2.11294 -0.00054 -0.03518 -0.01285 -0.04778 2.06516 D28 -0.91394 0.00133 -0.01376 0.04518 0.03133 -0.88261 D29 1.18553 0.00073 -0.01356 0.04525 0.03158 1.21711 D30 -3.04328 0.00047 -0.01151 0.03986 0.02840 -3.01488 D31 3.08426 0.00087 -0.00681 0.03444 0.02753 3.11179 D32 -1.09946 0.00027 -0.00661 0.03450 0.02779 -1.07168 D33 0.95491 0.00001 -0.00456 0.02911 0.02461 0.97952 D34 1.22970 0.00041 -0.01095 0.03088 0.01981 1.24952 D35 -2.95402 -0.00019 -0.01076 0.03094 0.02006 -2.93395 D36 -0.89964 -0.00045 -0.00870 0.02555 0.01688 -0.88276 D37 0.90656 -0.00034 0.03401 -0.02417 0.00953 0.91609 D38 -1.14062 -0.00008 0.03816 -0.02406 0.01400 -1.12662 D39 3.04227 -0.00011 0.03440 -0.02340 0.01071 3.05298 D40 -1.17861 -0.00013 0.04507 -0.01867 0.02640 -1.15221 D41 3.05740 0.00013 0.04921 -0.01855 0.03087 3.08827 D42 0.95710 0.00010 0.04546 -0.01790 0.02758 0.98468 D43 3.02771 -0.00041 0.04272 -0.01841 0.02416 3.05187 D44 0.98053 -0.00016 0.04686 -0.01829 0.02863 1.00917 D45 -1.11976 -0.00018 0.04311 -0.01764 0.02534 -1.09442 Item Value Threshold Converged? Maximum Force 0.002583 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.106302 0.001800 NO RMS Displacement 0.037443 0.001200 NO Predicted change in Energy=-4.253989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.026837 0.361173 -0.310138 2 15 0 -0.456522 -0.007899 1.925818 3 1 0 0.584912 0.482681 2.758326 4 1 0 -1.576173 0.140491 2.795921 5 15 0 0.802457 -1.717310 -0.693533 6 1 0 0.580490 -2.521030 -1.841660 7 1 0 2.127777 -2.054202 -0.308157 8 17 0 -1.915711 0.084734 -1.346291 9 17 0 1.879725 1.560131 -0.115369 10 6 0 -0.063976 -1.895315 2.033979 11 1 0 0.963894 -1.976638 2.396944 12 1 0 -0.721331 -2.366569 2.767846 13 6 0 -0.209459 -2.605802 0.660823 14 1 0 -1.246597 -2.576377 0.315045 15 1 0 0.107331 -3.647252 0.747664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.317185 0.000000 3 H 3.121166 1.420677 0.000000 4 H 3.502276 1.425734 2.188331 0.000000 5 P 2.251371 3.371663 4.099099 4.613631 0.000000 6 H 3.310467 4.645978 5.493830 5.765591 1.418955 7 H 3.201248 3.982035 4.268433 5.307656 1.420733 8 Cl 2.218901 3.583923 4.822795 4.156478 3.325942 9 Cl 2.215543 3.476092 3.331000 4.736477 3.498057 10 C 3.254976 1.930836 2.569163 2.647980 2.867353 11 H 3.697530 2.472949 2.514453 3.330669 3.105537 12 H 4.180229 2.518423 3.134420 2.648941 3.837266 13 C 3.130742 2.900061 3.816972 3.737469 1.909888 14 H 3.262161 3.133032 4.322255 3.693878 2.440052 15 H 4.146432 3.866635 4.618138 4.623477 2.506975 6 7 8 9 10 6 H 0.000000 7 H 2.227927 0.000000 8 Cl 3.642309 4.690689 0.000000 9 Cl 4.617789 3.627961 4.254092 0.000000 10 C 3.978371 3.211639 4.333098 4.509743 0.000000 11 H 4.290586 2.945880 5.152978 4.433870 1.093103 12 H 4.792300 4.204377 4.935742 5.522445 1.092134 13 C 2.625571 2.589567 3.765473 4.724634 1.552906 14 H 2.827134 3.470944 3.207688 5.202870 2.194806 15 H 2.863014 2.781145 4.733399 5.568038 2.180192 11 12 13 14 15 11 H 0.000000 12 H 1.769067 0.000000 13 C 2.187858 2.181466 0.000000 14 H 3.095200 2.517173 1.093657 0.000000 15 H 2.498955 2.531397 1.092023 1.779622 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 -0.693487 0.249214 -0.101346 2 15 0 0.674835 -1.036130 -1.459629 3 1 0 0.254866 -2.393304 -1.464945 4 1 0 1.254337 -0.938566 -2.758619 5 15 0 0.689087 0.205744 1.674962 6 1 0 0.989363 1.274490 2.558731 7 1 0 0.709350 -0.935449 2.520983 8 17 0 -0.251069 2.340776 -0.695616 9 17 0 -2.236730 -1.249997 0.427238 10 6 0 2.213015 -1.201957 -0.304366 11 1 0 2.099955 -2.151041 0.226040 12 1 0 3.122050 -1.256284 -0.907243 13 6 0 2.318535 -0.027799 0.706444 14 1 0 2.486004 0.919736 0.186622 15 1 0 3.146160 -0.206508 1.396093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9606446 0.8424469 0.7138074 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 998.2270525573 Hartrees. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004226 0.000200 0.004151 Ang= 0.68 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94453314 A.U. after 19 cycles NFock= 19 Conv=0.77D-08 -V/T= 2.0039 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 0.003460657 -0.000703085 0.001230585 2 15 0.000207081 0.001526404 0.001296134 3 1 -0.000219993 0.000496070 0.000666084 4 1 -0.001056376 -0.000884361 -0.000361191 5 15 -0.001083175 -0.000540203 0.000075540 6 1 -0.000467158 -0.000185601 -0.000123869 7 1 0.000302096 0.000379577 -0.000257471 8 17 -0.001586483 -0.000242043 -0.000523748 9 17 0.000251443 0.000415304 -0.000179017 10 6 -0.000595157 0.000691292 -0.002892431 11 1 0.000923101 -0.000191642 -0.000473318 12 1 -0.000752535 0.000079039 -0.000275985 13 6 0.000973006 0.000004671 0.001283535 14 1 -0.000776330 -0.000298990 0.000771871 15 1 0.000419823 -0.000546433 -0.000236720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003460657 RMS 0.000958414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743581 RMS 0.000590035 Search for a local minimum. Step number 16 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 15 16 DE= -5.63D-04 DEPred=-4.25D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 4.0363D+00 7.9561D-01 Trust test= 1.32D+00 RLast= 2.65D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00693 0.01770 0.03171 0.03693 Eigenvalues --- 0.03918 0.04859 0.05053 0.05205 0.05911 Eigenvalues --- 0.06264 0.06666 0.07180 0.07824 0.08033 Eigenvalues --- 0.08100 0.09583 0.09692 0.10028 0.10459 Eigenvalues --- 0.11284 0.12253 0.13323 0.13886 0.14012 Eigenvalues --- 0.14278 0.15568 0.16006 0.18421 0.20690 Eigenvalues --- 0.23686 0.25478 0.25633 0.25644 0.26921 Eigenvalues --- 0.37010 0.37234 0.37252 0.37337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.16008073D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68368 -0.68368 Iteration 1 RMS(Cart)= 0.09066502 RMS(Int)= 0.00363453 Iteration 2 RMS(Cart)= 0.00446900 RMS(Int)= 0.00085258 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00085256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37885 0.00035 -0.02117 0.01063 -0.01076 4.36809 R2 4.25447 -0.00006 -0.03025 -0.00508 -0.03489 4.21958 R3 4.19312 0.00167 -0.00258 0.01164 0.00906 4.20218 R4 4.18677 0.00041 -0.00805 -0.00464 -0.01269 4.17408 R5 2.68469 0.00040 0.00044 0.00264 0.00308 2.68777 R6 2.69425 0.00052 -0.00167 0.00310 0.00143 2.69568 R7 3.64875 0.00033 -0.00167 0.00054 -0.00161 3.64714 R8 2.68144 0.00028 -0.00233 0.00009 -0.00224 2.67920 R9 2.68480 0.00012 0.00070 0.00162 0.00232 2.68711 R10 3.60916 -0.00046 0.00087 -0.00261 -0.00138 3.60779 R11 2.06567 0.00073 -0.00061 0.00300 0.00239 2.06806 R12 2.06383 0.00023 -0.00111 0.00066 -0.00046 2.06338 R13 2.93457 -0.00166 0.00881 -0.01166 -0.00300 2.93157 R14 2.06671 0.00048 -0.00091 0.00185 0.00094 2.06765 R15 2.06362 0.00063 -0.00160 0.00201 0.00041 2.06403 A1 1.66006 0.00083 0.01410 0.01355 0.02451 1.68456 A2 1.82155 -0.00086 -0.00759 -0.00972 -0.01699 1.80456 A3 1.74753 0.00054 -0.00249 0.00856 0.00643 1.75396 A4 1.67807 -0.00055 -0.00921 -0.02340 -0.03177 1.64629 A5 1.79923 0.00053 0.00336 0.01594 0.01951 1.81874 A6 2.56923 0.00001 0.00782 0.00179 0.00933 2.57856 A7 1.93643 0.00033 -0.00046 0.02515 0.02527 1.96169 A8 2.39813 0.00020 -0.00026 -0.00796 -0.00828 2.38985 A9 1.73893 -0.00161 -0.00308 -0.02571 -0.03231 1.70662 A10 1.75393 -0.00018 0.00562 0.00075 0.00577 1.75970 A11 1.72712 0.00076 -0.00558 0.00384 -0.00023 1.72690 A12 1.80001 0.00073 0.00069 0.00342 0.00573 1.80573 A13 2.22285 0.00043 -0.00297 -0.02064 -0.02329 2.19956 A14 2.08759 -0.00065 -0.00810 0.01561 0.00739 2.09498 A15 1.69732 -0.00014 0.00473 -0.00266 0.00092 1.69824 A16 1.80400 0.00016 0.00301 0.00660 0.00939 1.81338 A17 1.80020 -0.00017 0.01085 0.00324 0.01500 1.81520 A18 1.76357 0.00045 -0.00295 -0.00189 -0.00465 1.75892 A19 1.85719 -0.00041 -0.00588 -0.00480 -0.00989 1.84730 A20 1.91460 -0.00053 0.00643 0.00676 0.01435 1.92895 A21 1.95914 0.00174 -0.00526 -0.00484 -0.01360 1.94554 A22 1.88678 0.00064 -0.00208 0.00620 0.00369 1.89047 A23 1.92588 -0.00041 -0.00098 -0.00444 -0.00516 1.92072 A24 1.91811 -0.00103 0.00754 0.00141 0.01038 1.92849 A25 1.94396 -0.00026 0.00054 -0.02061 -0.02277 1.92120 A26 1.83976 0.00078 -0.00362 0.01075 0.00786 1.84762 A27 1.92448 -0.00025 -0.00050 0.00145 0.00184 1.92632 A28 1.93489 -0.00097 0.00174 -0.00018 0.00202 1.93691 A29 1.91648 0.00076 0.00156 0.00626 0.00879 1.92527 A30 1.90276 -0.00008 0.00010 0.00275 0.00239 1.90516 D1 1.71554 0.00056 0.02789 0.08233 0.10986 1.82540 D2 -2.21514 0.00113 0.03884 0.11918 0.15859 -2.05655 D3 -0.09152 0.00034 0.03553 0.08257 0.11812 0.02660 D4 -2.86255 0.00010 0.02131 0.06045 0.08101 -2.78155 D5 -0.51005 0.00067 0.03226 0.09730 0.12974 -0.38031 D6 1.61357 -0.00013 0.02895 0.06069 0.08927 1.70284 D7 -0.10477 -0.00022 0.02186 0.06201 0.08352 -0.02126 D8 2.24773 0.00035 0.03281 0.09885 0.13225 2.37998 D9 -1.91184 -0.00045 0.02949 0.06224 0.09178 -1.82006 D10 2.43831 -0.00070 -0.01330 -0.05428 -0.06821 2.37010 D11 -1.39791 -0.00080 -0.02764 -0.04772 -0.07565 -1.47356 D12 0.47175 -0.00055 -0.03062 -0.04685 -0.07833 0.39342 D13 0.60428 0.00013 -0.00655 -0.04343 -0.04987 0.55441 D14 3.05125 0.00003 -0.02088 -0.03687 -0.05732 2.99393 D15 -1.36228 0.00028 -0.02387 -0.03600 -0.05999 -1.42228 D16 -2.07064 0.00015 -0.01191 -0.03973 -0.05185 -2.12249 D17 0.37633 0.00005 -0.02624 -0.03317 -0.05929 0.31703 D18 2.24598 0.00030 -0.02923 -0.03230 -0.06197 2.18401 D19 1.66487 -0.00021 -0.03911 -0.12215 -0.16107 1.50380 D20 -2.58129 0.00005 -0.04147 -0.11403 -0.15491 -2.73621 D21 -0.44352 -0.00046 -0.03084 -0.11072 -0.14080 -0.58432 D22 -0.31078 -0.00035 -0.03643 -0.14307 -0.17956 -0.49033 D23 1.72625 -0.00009 -0.03879 -0.13495 -0.17340 1.55285 D24 -2.41917 -0.00060 -0.02816 -0.13164 -0.15928 -2.57845 D25 -2.10963 -0.00053 -0.04093 -0.14566 -0.18680 -2.29643 D26 -0.07261 -0.00028 -0.04330 -0.13754 -0.18064 -0.25325 D27 2.06516 -0.00079 -0.03267 -0.13423 -0.16652 1.89864 D28 -0.88261 0.00111 0.02142 -0.00563 0.01644 -0.86617 D29 1.21711 0.00028 0.02159 -0.01053 0.01121 1.22832 D30 -3.01488 0.00050 0.01942 -0.00054 0.01943 -2.99546 D31 3.11179 0.00076 0.01882 0.01683 0.03592 -3.13547 D32 -1.07168 -0.00007 0.01900 0.01193 0.03069 -1.04098 D33 0.97952 0.00015 0.01682 0.02192 0.03891 1.01843 D34 1.24952 0.00051 0.01354 0.00950 0.02324 1.27275 D35 -2.93395 -0.00032 0.01372 0.00459 0.01801 -2.91594 D36 -0.88276 -0.00010 0.01154 0.01459 0.02623 -0.85653 D37 0.91609 0.00010 0.00652 0.08759 0.09374 1.00983 D38 -1.12662 -0.00010 0.00957 0.08727 0.09691 -1.02971 D39 3.05298 0.00013 0.00732 0.07985 0.08675 3.13973 D40 -1.15221 -0.00023 0.01805 0.09971 0.11795 -1.03426 D41 3.08827 -0.00043 0.02111 0.09939 0.12112 -3.07380 D42 0.98468 -0.00020 0.01885 0.09197 0.11097 1.09565 D43 3.05187 -0.00012 0.01652 0.09393 0.11010 -3.12121 D44 1.00917 -0.00032 0.01957 0.09360 0.11327 1.12244 D45 -1.09442 -0.00009 0.01732 0.08618 0.10312 -0.99130 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.336239 0.001800 NO RMS Displacement 0.090869 0.001200 NO Predicted change in Energy=-4.789095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.085351 0.346476 -0.286926 2 15 0 -0.510416 -0.010418 1.917770 3 1 0 0.434501 0.535876 2.829720 4 1 0 -1.702875 0.051994 2.698169 5 15 0 0.770422 -1.737240 -0.704875 6 1 0 0.471236 -2.496640 -1.864128 7 1 0 2.095230 -2.131324 -0.370887 8 17 0 -1.835242 0.114717 -1.383485 9 17 0 1.956716 1.488700 -0.018137 10 6 0 0.003259 -1.867402 2.029968 11 1 0 1.067127 -1.868114 2.286532 12 1 0 -0.543401 -2.367982 2.831723 13 6 0 -0.218990 -2.600543 0.681005 14 1 0 -1.268414 -2.549354 0.375626 15 1 0 0.079149 -3.647931 0.765145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.311493 0.000000 3 H 3.141856 1.422307 0.000000 4 H 3.492172 1.426490 2.195409 0.000000 5 P 2.232908 3.391272 4.215834 4.571571 0.000000 6 H 3.274108 4.631166 5.588355 5.660110 1.417769 7 H 3.191576 4.065168 4.485071 5.348980 1.421959 8 Cl 2.223697 3.559369 4.804186 4.084281 3.267987 9 Cl 2.208830 3.475893 3.366794 4.778603 3.505080 10 C 3.205619 1.929984 2.569303 2.653576 2.843386 11 H 3.534259 2.464886 2.544492 3.395463 3.008933 12 H 4.182055 2.528736 3.064097 2.686727 3.825113 13 C 3.116799 2.885007 3.857609 3.647851 1.909159 14 H 3.264580 3.065773 4.294315 3.514253 2.446193 15 H 4.130639 3.861040 4.678994 4.538902 2.507898 6 7 8 9 10 6 H 0.000000 7 H 2.236198 0.000000 8 Cl 3.517108 4.638822 0.000000 9 Cl 4.636514 3.639806 4.258045 0.000000 10 C 3.972269 3.195325 4.354370 4.390233 0.000000 11 H 4.240060 2.861495 5.081771 4.167861 1.094368 12 H 4.805940 4.156332 5.059706 5.407983 1.091893 13 C 2.639111 2.585007 3.774523 4.684485 1.551319 14 H 2.836487 3.470754 3.242381 5.182894 2.195236 15 H 2.896943 2.766812 4.736985 5.524831 2.185365 11 12 13 14 15 11 H 0.000000 12 H 1.772260 0.000000 13 C 2.183636 2.187445 0.000000 14 H 3.093607 2.567285 1.094152 0.000000 15 H 2.541351 2.509299 1.092240 1.781719 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 -0.685249 0.246342 -0.098425 2 15 0 0.659347 -1.038056 -1.471517 3 1 0 0.201459 -2.380551 -1.576411 4 1 0 1.318933 -0.881164 -2.726589 5 15 0 0.702641 0.285974 1.650308 6 1 0 1.022969 1.422480 2.435046 7 1 0 0.699816 -0.785120 2.585572 8 17 0 -0.223043 2.328785 -0.726617 9 17 0 -2.221828 -1.237955 0.462574 10 6 0 2.112547 -1.312702 -0.231510 11 1 0 1.835245 -2.187504 0.364700 12 1 0 3.035490 -1.541727 -0.768123 13 6 0 2.311956 -0.081707 0.691245 14 1 0 2.522551 0.817552 0.104602 15 1 0 3.136482 -0.257973 1.385561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9567599 0.8564815 0.7217913 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.6958835307 Hartrees. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.64D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.010627 -0.001603 0.007465 Ang= 1.50 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94509897 A.U. after 20 cycles NFock= 20 Conv=0.67D-08 -V/T= 2.0039 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 -0.000096912 0.000282159 -0.000677651 2 15 0.001964754 0.002087949 0.003084246 3 1 -0.000619033 0.000000615 0.000635945 4 1 -0.000745901 -0.001157594 -0.000651045 5 15 0.001114502 -0.001396464 -0.000579861 6 1 -0.000486788 -0.000397685 0.000089257 7 1 -0.000170142 0.000181505 -0.000528196 8 17 -0.001540725 0.000206938 -0.000374624 9 17 0.001276460 0.000443913 0.000252768 10 6 -0.001096223 0.000893003 -0.002066524 11 1 0.000419433 -0.000181692 0.000166776 12 1 -0.001079117 0.000356428 -0.000152736 13 6 0.001027083 -0.000300723 0.000206487 14 1 -0.000418701 -0.000766913 0.000673644 15 1 0.000451309 -0.000251440 -0.000078486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084246 RMS 0.000949945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007285 RMS 0.000603306 Search for a local minimum. Step number 17 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 16 17 DE= -5.66D-04 DEPred=-4.79D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 4.0363D+00 2.1641D+00 Trust test= 1.18D+00 RLast= 7.21D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00504 0.01747 0.02989 0.03615 Eigenvalues --- 0.03877 0.04900 0.05128 0.05353 0.06045 Eigenvalues --- 0.06447 0.06695 0.07219 0.07738 0.07887 Eigenvalues --- 0.08002 0.09438 0.09723 0.10126 0.10349 Eigenvalues --- 0.11521 0.12307 0.13317 0.13962 0.14237 Eigenvalues --- 0.14526 0.15544 0.15979 0.18205 0.20217 Eigenvalues --- 0.23663 0.25014 0.25638 0.25644 0.25821 Eigenvalues --- 0.36892 0.37232 0.37254 0.37276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.12675342D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98130 0.34807 -0.32937 Iteration 1 RMS(Cart)= 0.03853993 RMS(Int)= 0.00076269 Iteration 2 RMS(Cart)= 0.00079147 RMS(Int)= 0.00038807 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00038807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36809 0.00162 -0.01000 0.00170 -0.00832 4.35977 R2 4.21958 0.00201 -0.01392 -0.00050 -0.01435 4.20523 R3 4.20218 0.00151 -0.00141 0.01684 0.01543 4.21761 R4 4.17408 0.00133 -0.00364 0.00060 -0.00304 4.17104 R5 2.68777 -0.00001 0.00015 0.00222 0.00237 2.69014 R6 2.69568 0.00022 -0.00083 0.00153 0.00069 2.69637 R7 3.64714 -0.00018 -0.00078 -0.00179 -0.00265 3.64450 R8 2.67920 0.00024 -0.00108 0.00086 -0.00022 2.67897 R9 2.68711 -0.00033 0.00029 0.00130 0.00159 2.68871 R10 3.60779 0.00011 0.00044 0.00056 0.00100 3.60878 R11 2.06806 0.00045 -0.00034 0.00189 0.00155 2.06961 R12 2.06338 0.00026 -0.00053 0.00097 0.00044 2.06382 R13 2.93157 -0.00035 0.00430 0.00181 0.00616 2.93773 R14 2.06765 0.00017 -0.00046 0.00087 0.00041 2.06806 R15 2.06403 0.00036 -0.00078 0.00121 0.00043 2.06446 A1 1.68456 0.00055 0.00634 0.01168 0.01657 1.70113 A2 1.80456 -0.00067 -0.00334 -0.02447 -0.02772 1.77684 A3 1.75396 0.00012 -0.00132 0.01331 0.01211 1.76607 A4 1.64629 0.00045 -0.00384 -0.01397 -0.01734 1.62896 A5 1.81874 -0.00035 0.00126 0.01370 0.01500 1.83374 A6 2.57856 0.00020 0.00359 0.00533 0.00876 2.58732 A7 1.96169 0.00112 -0.00069 0.02322 0.02275 1.98444 A8 2.38985 -0.00055 0.00003 -0.01378 -0.01398 2.37587 A9 1.70662 -0.00113 -0.00088 -0.00925 -0.01149 1.69513 A10 1.75970 -0.00020 0.00260 0.00377 0.00619 1.76589 A11 1.72690 0.00047 -0.00268 0.00284 0.00062 1.72752 A12 1.80573 0.00049 0.00022 -0.00808 -0.00747 1.79827 A13 2.19956 0.00071 -0.00100 0.00125 0.00012 2.19968 A14 2.09498 -0.00047 -0.00404 -0.00834 -0.01217 2.08281 A15 1.69824 -0.00048 0.00226 0.00973 0.01090 1.70914 A16 1.81338 -0.00011 0.00127 0.00097 0.00199 1.81537 A17 1.81520 -0.00029 0.00495 -0.00042 0.00539 1.82059 A18 1.75892 0.00063 -0.00133 -0.00093 -0.00200 1.75692 A19 1.84730 -0.00062 -0.00265 -0.00356 -0.00621 1.84109 A20 1.92895 -0.00072 0.00283 -0.01111 -0.00790 1.92105 A21 1.94554 0.00180 -0.00228 0.02043 0.01733 1.96287 A22 1.89047 0.00052 -0.00107 0.00077 -0.00042 1.89005 A23 1.92072 -0.00033 -0.00038 -0.00141 -0.00186 1.91886 A24 1.92849 -0.00066 0.00344 -0.00549 -0.00162 1.92687 A25 1.92120 0.00016 0.00069 0.00863 0.00781 1.92901 A26 1.84762 0.00038 -0.00189 0.00491 0.00331 1.85093 A27 1.92632 -0.00010 -0.00028 -0.00639 -0.00603 1.92029 A28 1.93691 -0.00077 0.00080 -0.00222 -0.00097 1.93594 A29 1.92527 0.00041 0.00059 -0.00248 -0.00155 1.92371 A30 1.90516 -0.00009 0.00000 -0.00233 -0.00257 1.90259 D1 1.82540 -0.00021 0.01138 0.03089 0.04234 1.86774 D2 -2.05655 0.00062 0.01575 0.06232 0.07842 -1.97813 D3 0.02660 -0.00048 0.01491 0.02648 0.04172 0.06831 D4 -2.78155 0.00031 0.00875 0.01591 0.02430 -2.75725 D5 -0.38031 0.00113 0.01312 0.04734 0.06038 -0.31993 D6 1.70284 0.00004 0.01228 0.01150 0.02367 1.72651 D7 -0.02126 0.00001 0.00897 0.01186 0.02068 -0.00058 D8 2.37998 0.00083 0.01333 0.04329 0.05676 2.43674 D9 -1.82006 -0.00026 0.01249 0.00744 0.02005 -1.80000 D10 2.37010 -0.00056 -0.00513 -0.03141 -0.03716 2.33294 D11 -1.47356 -0.00039 -0.01190 -0.04222 -0.05437 -1.52793 D12 0.39342 -0.00008 -0.01329 -0.03966 -0.05364 0.33978 D13 0.55441 0.00000 -0.00222 -0.00598 -0.00826 0.54615 D14 2.99393 0.00017 -0.00899 -0.01679 -0.02547 2.96847 D15 -1.42228 0.00047 -0.01038 -0.01423 -0.02473 -1.44701 D16 -2.12249 -0.00033 -0.00477 -0.01178 -0.01672 -2.13921 D17 0.31703 -0.00016 -0.01154 -0.02259 -0.03392 0.28311 D18 2.18401 0.00014 -0.01293 -0.02003 -0.03319 2.15082 D19 1.50380 0.00076 -0.01583 0.00185 -0.01390 1.48990 D20 -2.73621 0.00065 -0.01708 -0.00492 -0.02181 -2.75802 D21 -0.58432 0.00054 -0.01223 -0.00551 -0.01736 -0.60168 D22 -0.49033 -0.00024 -0.01419 -0.02067 -0.03490 -0.52523 D23 1.55285 -0.00035 -0.01544 -0.02743 -0.04281 1.51004 D24 -2.57845 -0.00045 -0.01059 -0.02802 -0.03835 -2.61680 D25 -2.29643 -0.00027 -0.01623 -0.02367 -0.03994 -2.33637 D26 -0.25325 -0.00038 -0.01748 -0.03043 -0.04785 -0.30110 D27 1.89864 -0.00048 -0.01262 -0.03102 -0.04340 1.85524 D28 -0.86617 0.00107 0.01001 0.05346 0.06334 -0.80283 D29 1.22832 0.00046 0.01019 0.05834 0.06840 1.29672 D30 -2.99546 0.00051 0.00899 0.05506 0.06412 -2.93134 D31 -3.13547 0.00061 0.00840 0.04803 0.05628 -3.07919 D32 -1.04098 0.00000 0.00858 0.05291 0.06134 -0.97964 D33 1.01843 0.00005 0.00738 0.04963 0.05706 1.07549 D34 1.27275 0.00061 0.00609 0.04741 0.05331 1.32606 D35 -2.91594 0.00000 0.00627 0.05229 0.05837 -2.85757 D36 -0.85653 0.00005 0.00507 0.04900 0.05409 -0.80245 D37 1.00983 -0.00031 0.00139 -0.02755 -0.02654 0.98329 D38 -1.02971 -0.00040 0.00280 -0.03755 -0.03487 -1.06458 D39 3.13973 -0.00005 0.00190 -0.03147 -0.02996 3.10977 D40 -1.03426 -0.00043 0.00649 -0.03475 -0.02831 -1.06257 D41 -3.07380 -0.00053 0.00790 -0.04476 -0.03664 -3.11044 D42 1.09565 -0.00018 0.00701 -0.03868 -0.03173 1.06391 D43 -3.12121 -0.00045 0.00590 -0.03134 -0.02559 3.13638 D44 1.12244 -0.00054 0.00731 -0.04134 -0.03392 1.08852 D45 -0.99130 -0.00019 0.00642 -0.03527 -0.02901 -1.02031 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.127535 0.001800 NO RMS Displacement 0.038463 0.001200 NO Predicted change in Energy=-3.386097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.123177 0.345935 -0.273827 2 15 0 -0.519032 0.001795 1.915190 3 1 0 0.385009 0.548342 2.869402 4 1 0 -1.744760 0.034858 2.644860 5 15 0 0.746801 -1.742244 -0.723967 6 1 0 0.403747 -2.483624 -1.882589 7 1 0 2.079652 -2.148958 -0.436816 8 17 0 -1.817147 0.138214 -1.356969 9 17 0 2.008066 1.460555 0.003019 10 6 0 0.005627 -1.850499 2.029984 11 1 0 1.068703 -1.837563 2.292925 12 1 0 -0.540757 -2.345510 2.835691 13 6 0 -0.199784 -2.610246 0.689345 14 1 0 -1.253838 -2.605613 0.395073 15 1 0 0.138188 -3.644624 0.785895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.307089 0.000000 3 H 3.160603 1.423561 0.000000 4 H 3.479179 1.426857 2.202272 0.000000 5 P 2.225314 3.407220 4.276678 4.551368 0.000000 6 H 3.266993 4.631625 5.636896 5.608621 1.417652 7 H 3.174720 4.112277 4.591113 5.375118 1.422802 8 Cl 2.231861 3.522887 4.783295 4.003817 3.242013 9 Cl 2.207222 3.488639 3.417981 4.805792 3.518128 10 C 3.185229 1.928584 2.569628 2.645089 2.853997 11 H 3.499985 2.459029 2.548000 3.397851 3.035513 12 H 4.165788 2.521435 3.038513 2.674358 3.833132 13 C 3.125861 2.902993 3.882178 3.634221 1.909686 14 H 3.324941 3.106327 4.330768 3.503517 2.449532 15 H 4.128898 3.873450 4.688591 4.532089 2.503825 6 7 8 9 10 6 H 0.000000 7 H 2.238509 0.000000 8 Cl 3.476016 4.611169 0.000000 9 Cl 4.656813 3.636917 4.269709 0.000000 10 C 3.983413 3.236627 4.330004 4.368229 0.000000 11 H 4.277205 2.927536 5.055052 4.123548 1.095188 12 H 4.813869 4.196961 5.037505 5.385783 1.092125 13 C 2.644831 2.583961 3.789103 4.681567 1.554581 14 H 2.819613 3.465938 3.303870 5.227566 2.197585 15 H 2.922200 2.738854 4.767082 5.492922 2.187285 11 12 13 14 15 11 H 0.000000 12 H 1.772842 0.000000 13 C 2.185765 2.189326 0.000000 14 H 3.096117 2.555925 1.094370 0.000000 15 H 2.530310 2.519986 1.092467 1.780455 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 -0.676421 0.263277 -0.093757 2 15 0 0.621125 -1.042400 -1.484526 3 1 0 0.127555 -2.367322 -1.650350 4 1 0 1.324804 -0.853781 -2.711383 5 15 0 0.705655 0.290227 1.650136 6 1 0 1.074967 1.432655 2.403929 7 1 0 0.627899 -0.750347 2.617361 8 17 0 -0.109291 2.322685 -0.740600 9 17 0 -2.272414 -1.156907 0.460962 10 6 0 2.034827 -1.403461 -0.223369 11 1 0 1.696662 -2.269932 0.354824 12 1 0 2.948396 -1.680668 -0.753732 13 6 0 2.303254 -0.203392 0.727685 14 1 0 2.612128 0.681499 0.162697 15 1 0 3.086187 -0.458368 1.445659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9576680 0.8531901 0.7254781 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.9425645803 Hartrees. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.64D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.000958 0.002675 0.020944 Ang= 2.42 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94546876 A.U. after 17 cycles NFock= 17 Conv=0.73D-08 -V/T= 2.0039 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 -0.003179995 0.000834309 -0.001677728 2 15 0.002110788 0.001991568 0.002478042 3 1 -0.000964549 -0.000493276 0.000539144 4 1 -0.000407236 -0.000641626 -0.000996183 5 15 0.003445458 -0.001284320 0.000124617 6 1 -0.000582172 -0.000510932 0.000441013 7 1 -0.000447972 -0.000071918 -0.000710249 8 17 -0.000660289 0.000512796 0.000134102 9 17 0.001333589 0.000048432 0.000393011 10 6 0.000126722 -0.000197301 -0.001810653 11 1 0.000018098 -0.000402678 -0.000125365 12 1 -0.000732261 -0.000148409 -0.000370938 13 6 -0.000155472 0.000667777 0.000593050 14 1 -0.000196110 -0.000220646 0.000667189 15 1 0.000291400 -0.000083776 0.000320949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445458 RMS 0.001102216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416592 RMS 0.000599393 Search for a local minimum. Step number 18 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 17 18 DE= -3.70D-04 DEPred=-3.39D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.0363D+00 8.7866D-01 Trust test= 1.09D+00 RLast= 2.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00476 0.01737 0.02851 0.03610 Eigenvalues --- 0.04053 0.04877 0.05164 0.05307 0.05996 Eigenvalues --- 0.06390 0.06669 0.07403 0.07775 0.07964 Eigenvalues --- 0.08037 0.09472 0.09716 0.10222 0.10395 Eigenvalues --- 0.11385 0.12139 0.13372 0.13638 0.14009 Eigenvalues --- 0.14280 0.15551 0.16190 0.17870 0.20471 Eigenvalues --- 0.24044 0.24696 0.25630 0.25656 0.25678 Eigenvalues --- 0.36863 0.37244 0.37254 0.37278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.07799887D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.65166 -0.52543 -0.79861 0.67238 Iteration 1 RMS(Cart)= 0.03932372 RMS(Int)= 0.00106327 Iteration 2 RMS(Cart)= 0.00094905 RMS(Int)= 0.00053197 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00053197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35977 0.00114 0.01404 -0.00568 0.00870 4.36846 R2 4.20523 0.00242 0.01599 0.00004 0.01566 4.22090 R3 4.21761 0.00047 0.01373 -0.00029 0.01344 4.23104 R4 4.17104 0.00120 0.00433 0.00673 0.01106 4.18211 R5 2.69014 -0.00045 0.00150 -0.00151 -0.00001 2.69013 R6 2.69637 -0.00017 0.00228 -0.00162 0.00065 2.69702 R7 3.64450 0.00024 -0.00028 -0.00137 -0.00124 3.64326 R8 2.67897 0.00004 0.00186 -0.00085 0.00101 2.67999 R9 2.68871 -0.00054 0.00064 -0.00161 -0.00097 2.68774 R10 3.60878 0.00016 -0.00038 0.00316 0.00226 3.61104 R11 2.06961 -0.00001 0.00191 -0.00049 0.00142 2.07102 R12 2.06382 0.00016 0.00132 0.00010 0.00143 2.06524 R13 2.93773 -0.00179 -0.00503 0.00025 -0.00464 2.93309 R14 2.06806 0.00000 0.00129 -0.00070 0.00058 2.06864 R15 2.06446 0.00020 0.00190 -0.00035 0.00156 2.06602 A1 1.70113 -0.00009 0.00002 0.00794 0.00960 1.71073 A2 1.77684 -0.00049 -0.01274 -0.00462 -0.01776 1.75908 A3 1.76607 0.00003 0.01115 -0.00754 0.00350 1.76957 A4 1.62896 0.00121 -0.00625 0.00907 0.00281 1.63177 A5 1.83374 -0.00099 0.00893 -0.01073 -0.00257 1.83117 A6 2.58732 0.00025 -0.00081 0.00886 0.00826 2.59558 A7 1.98444 0.00140 0.01846 0.02817 0.04637 2.03081 A8 2.37587 -0.00109 -0.00990 -0.02511 -0.03537 2.34050 A9 1.69513 -0.00046 -0.00854 -0.00667 -0.01396 1.68117 A10 1.76589 -0.00014 -0.00076 0.00530 0.00503 1.77093 A11 1.72752 -0.00001 0.00586 -0.00415 0.00182 1.72934 A12 1.79827 0.00040 -0.00482 0.00117 -0.00665 1.79161 A13 2.19968 0.00033 0.00006 -0.00697 -0.00643 2.19325 A14 2.08281 0.00028 0.00097 0.00684 0.00762 2.09043 A15 1.70914 -0.00057 0.00257 -0.00336 -0.00046 1.70868 A16 1.81537 -0.00029 -0.00048 0.00034 0.00008 1.81545 A17 1.82059 -0.00045 -0.00527 0.00212 -0.00361 1.81698 A18 1.75692 0.00064 0.00101 0.00205 0.00288 1.75980 A19 1.84109 -0.00012 0.00048 -0.00182 -0.00140 1.83969 A20 1.92105 -0.00022 -0.00966 0.00229 -0.00775 1.91330 A21 1.96287 0.00103 0.01475 -0.00036 0.01535 1.97822 A22 1.89005 0.00035 0.00224 0.00026 0.00250 1.89255 A23 1.91886 -0.00031 -0.00090 -0.00132 -0.00191 1.91695 A24 1.92687 -0.00072 -0.00716 0.00084 -0.00688 1.91999 A25 1.92901 0.00041 0.00168 0.00223 0.00517 1.93417 A26 1.85093 0.00024 0.00671 0.00219 0.00867 1.85960 A27 1.92029 0.00004 -0.00320 0.00009 -0.00367 1.91661 A28 1.93594 -0.00051 -0.00209 -0.00003 -0.00270 1.93324 A29 1.92371 -0.00026 -0.00144 -0.00431 -0.00591 1.91780 A30 1.90259 0.00010 -0.00147 0.00007 -0.00120 1.90139 D1 1.86774 -0.00079 0.01403 0.02213 0.03579 1.90353 D2 -1.97813 -0.00022 0.03292 0.04682 0.07861 -1.89952 D3 0.06831 -0.00088 0.00715 0.02348 0.03010 0.09842 D4 -2.75725 0.00037 0.00510 0.03256 0.03799 -2.71925 D5 -0.31993 0.00094 0.02399 0.05725 0.08082 -0.23912 D6 1.72651 0.00027 -0.00177 0.03391 0.03230 1.75882 D7 -0.00058 0.00026 0.00252 0.03281 0.03535 0.03477 D8 2.43674 0.00083 0.02141 0.05750 0.07817 2.51491 D9 -1.80000 0.00016 -0.00435 0.03415 0.02966 -1.77034 D10 2.33294 -0.00059 -0.01975 -0.02539 -0.04471 2.28822 D11 -1.52793 -0.00015 -0.01780 -0.02446 -0.04209 -1.57002 D12 0.33978 0.00034 -0.01472 -0.02197 -0.03650 0.30328 D13 0.54615 -0.00026 -0.00524 -0.02275 -0.02801 0.51814 D14 2.96847 0.00017 -0.00329 -0.02182 -0.02538 2.94308 D15 -1.44701 0.00067 -0.00022 -0.01933 -0.01979 -1.46681 D16 -2.13921 -0.00078 -0.00573 -0.03304 -0.03858 -2.17779 D17 0.28311 -0.00035 -0.00378 -0.03211 -0.03595 0.24716 D18 2.15082 0.00015 -0.00070 -0.02962 -0.03036 2.12046 D19 1.48990 0.00080 0.00907 -0.02348 -0.01478 1.47512 D20 -2.75802 0.00104 0.00702 -0.02304 -0.01640 -2.77442 D21 -0.60168 0.00068 0.00125 -0.02051 -0.02018 -0.62186 D22 -0.52523 -0.00054 -0.00958 -0.05017 -0.05982 -0.58505 D23 1.51004 -0.00031 -0.01164 -0.04974 -0.06144 1.44860 D24 -2.61680 -0.00066 -0.01741 -0.04721 -0.06522 -2.68202 D25 -2.33637 -0.00049 -0.00935 -0.05484 -0.06413 -2.40050 D26 -0.30110 -0.00025 -0.01140 -0.05440 -0.06575 -0.36685 D27 1.85524 -0.00061 -0.01717 -0.05188 -0.06953 1.78571 D28 -0.80283 0.00001 0.02228 0.01441 0.03702 -0.76581 D29 1.29672 -0.00023 0.02476 0.01692 0.04194 1.33866 D30 -2.93134 0.00004 0.02514 0.01828 0.04349 -2.88785 D31 -3.07919 0.00008 0.02269 0.02280 0.04576 -3.03343 D32 -0.97964 -0.00016 0.02517 0.02531 0.05068 -0.92896 D33 1.07549 0.00011 0.02555 0.02667 0.05223 1.12772 D34 1.32606 0.00031 0.02435 0.02118 0.04575 1.37181 D35 -2.85757 0.00007 0.02682 0.02368 0.05066 -2.80691 D36 -0.80245 0.00034 0.02720 0.02505 0.05221 -0.75023 D37 0.98329 -0.00002 -0.01187 0.00819 -0.00320 0.98009 D38 -1.06458 -0.00025 -0.01991 0.00411 -0.01550 -1.08008 D39 3.10977 0.00012 -0.01577 0.00691 -0.00835 3.10143 D40 -1.06257 -0.00031 -0.02132 0.01155 -0.00980 -1.07238 D41 -3.11044 -0.00055 -0.02935 0.00747 -0.02210 -3.13254 D42 1.06391 -0.00017 -0.02522 0.01027 -0.01495 1.04897 D43 3.13638 -0.00010 -0.01903 0.01153 -0.00742 3.12896 D44 1.08852 -0.00033 -0.02706 0.00745 -0.01971 1.06880 D45 -1.02031 0.00005 -0.02293 0.01025 -0.01257 -1.03288 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.127014 0.001800 NO RMS Displacement 0.039391 0.001200 NO Predicted change in Energy=-2.540323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.145992 0.349482 -0.268782 2 15 0 -0.525354 0.013602 1.917630 3 1 0 0.317797 0.556317 2.928112 4 1 0 -1.790553 0.005398 2.578016 5 15 0 0.736825 -1.752465 -0.739651 6 1 0 0.342263 -2.484691 -1.888312 7 1 0 2.071248 -2.181776 -0.499007 8 17 0 -1.813572 0.183415 -1.339076 9 17 0 2.057084 1.427051 0.021519 10 6 0 0.019429 -1.832588 2.025824 11 1 0 1.084111 -1.807306 2.284464 12 1 0 -0.521386 -2.327975 2.836069 13 6 0 -0.181747 -2.611973 0.698732 14 1 0 -1.240258 -2.638717 0.420954 15 1 0 0.181776 -3.636958 0.810727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.311692 0.000000 3 H 3.208182 1.423558 0.000000 4 H 3.460183 1.427202 2.207083 0.000000 5 P 2.233603 3.431213 4.354141 4.525995 0.000000 6 H 3.270159 4.634590 5.696163 5.540536 1.418188 7 H 3.188556 4.171590 4.724076 5.400492 1.422289 8 Cl 2.238972 3.506347 4.784421 3.921203 3.257524 9 Cl 2.213075 3.501722 3.497368 4.833331 3.525873 10 C 3.169017 1.927929 2.570995 2.638018 2.858134 11 H 3.471436 2.457773 2.566755 3.411123 3.044484 12 H 4.153827 2.515260 3.005303 2.668709 3.834068 13 C 3.132685 2.915034 3.906116 3.601471 1.910882 14 H 3.365526 3.128246 4.349899 3.456456 2.457906 15 H 4.130173 3.879672 4.699508 4.503348 2.502611 6 7 8 9 10 6 H 0.000000 7 H 2.238597 0.000000 8 Cl 3.473913 4.625113 0.000000 9 Cl 4.678653 3.646201 4.287170 0.000000 10 C 3.981197 3.272105 4.329747 4.335265 0.000000 11 H 4.291998 2.976974 5.048719 4.065545 1.095939 12 H 4.805229 4.226803 5.040700 5.354477 1.092880 13 C 2.642647 2.587592 3.824879 4.667407 1.552124 14 H 2.803714 3.467160 3.375029 5.249999 2.193688 15 H 2.939096 2.720857 4.816462 5.457455 2.181415 11 12 13 14 15 11 H 0.000000 12 H 1.775665 0.000000 13 C 2.182758 2.182709 0.000000 14 H 3.092993 2.538921 1.094679 0.000000 15 H 2.516691 2.511948 1.093291 1.780615 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 -0.675776 0.270053 -0.083933 2 15 0 0.616752 -0.991270 -1.526971 3 1 0 0.151027 -2.307151 -1.806388 4 1 0 1.361247 -0.696938 -2.708496 5 15 0 0.710259 0.257508 1.667562 6 1 0 1.107613 1.394894 2.415707 7 1 0 0.611350 -0.776544 2.639086 8 17 0 -0.094662 2.341798 -0.702944 9 17 0 -2.272837 -1.168488 0.443037 10 6 0 1.998646 -1.421527 -0.253331 11 1 0 1.629743 -2.297909 0.291598 12 1 0 2.911708 -1.703431 -0.783646 13 6 0 2.297319 -0.269317 0.742809 14 1 0 2.658526 0.617917 0.213030 15 1 0 3.057048 -0.587093 1.461917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9481437 0.8498830 0.7267762 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 999.8414848843 Hartrees. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.68D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012286 0.000241 0.003368 Ang= -1.46 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94589997 A.U. after 19 cycles NFock= 19 Conv=0.64D-08 -V/T= 2.0039 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 -0.003776012 0.000402537 -0.001070176 2 15 0.002239155 0.001344976 0.000079584 3 1 -0.000855807 -0.000500019 0.000418286 4 1 0.000024553 -0.000270512 -0.001267401 5 15 0.002361749 0.000171589 0.000086196 6 1 -0.000364598 -0.000507492 0.000629095 7 1 -0.000344842 -0.000121384 -0.000581241 8 17 0.000795303 0.000412434 0.000851983 9 17 0.000188748 -0.000691340 0.000339626 10 6 0.000488563 -0.000562613 0.000515223 11 1 -0.000473778 -0.000295590 0.000106429 12 1 0.000088824 -0.000096247 -0.000238681 13 6 -0.000507063 0.000391213 0.000089325 14 1 0.000263769 0.000083747 -0.000051168 15 1 -0.000128564 0.000238701 0.000092921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003776012 RMS 0.000895166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426504 RMS 0.000475802 Search for a local minimum. Step number 19 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 17 18 19 DE= -4.31D-04 DEPred=-2.54D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 4.0363D+00 8.9508D-01 Trust test= 1.70D+00 RLast= 2.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00380 0.01795 0.02567 0.03609 Eigenvalues --- 0.04036 0.04702 0.04933 0.05258 0.05533 Eigenvalues --- 0.06213 0.06630 0.07154 0.07772 0.07898 Eigenvalues --- 0.08120 0.09259 0.09783 0.10152 0.10359 Eigenvalues --- 0.11648 0.12451 0.13124 0.13435 0.14056 Eigenvalues --- 0.14289 0.15568 0.16324 0.18258 0.22715 Eigenvalues --- 0.23737 0.25467 0.25611 0.25651 0.27886 Eigenvalues --- 0.37130 0.37249 0.37252 0.37600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.21273845D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.78988 0.00000 0.00371 0.00290 0.20351 Iteration 1 RMS(Cart)= 0.07658165 RMS(Int)= 0.00347594 Iteration 2 RMS(Cart)= 0.00351419 RMS(Int)= 0.00064828 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00064818 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36846 -0.00069 0.00844 -0.01954 -0.01070 4.35776 R2 4.22090 0.00079 0.01593 -0.00742 0.00815 4.22905 R3 4.23104 -0.00113 -0.00717 0.01457 0.00740 4.23844 R4 4.18211 -0.00014 0.00333 0.01118 0.01451 4.19662 R5 2.69013 -0.00040 -0.00126 0.00023 -0.00104 2.68910 R6 2.69702 -0.00060 -0.00008 -0.00196 -0.00204 2.69498 R7 3.64326 0.00023 0.00165 -0.00160 0.00047 3.64373 R8 2.67999 -0.00015 0.00099 -0.00044 0.00055 2.68053 R9 2.68774 -0.00038 -0.00082 -0.00198 -0.00280 2.68494 R10 3.61104 0.00009 -0.00066 0.00355 0.00236 3.61340 R11 2.07102 -0.00044 -0.00094 0.00181 0.00087 2.07190 R12 2.06524 -0.00018 0.00003 0.00089 0.00093 2.06617 R13 2.93309 -0.00042 -0.00232 -0.00086 -0.00312 2.92997 R14 2.06864 -0.00025 -0.00013 0.00021 0.00007 2.06872 R15 2.06602 -0.00025 -0.00003 0.00108 0.00106 2.06708 A1 1.71073 -0.00008 -0.01475 0.03268 0.02023 1.73096 A2 1.75908 -0.00038 0.01532 -0.04281 -0.02805 1.73103 A3 1.76957 -0.00010 -0.00386 -0.00083 -0.00461 1.76496 A4 1.63177 0.00091 0.01235 0.00118 0.01323 1.64500 A5 1.83117 -0.00090 -0.00764 -0.00931 -0.01712 1.81405 A6 2.59558 0.00042 -0.00783 0.03091 0.02310 2.61868 A7 2.03081 0.00127 -0.01960 0.11083 0.09118 2.12199 A8 2.34050 -0.00143 0.01216 -0.09106 -0.07898 2.26152 A9 1.68117 0.00054 0.01293 -0.03553 -0.02179 1.65938 A10 1.77093 0.00009 -0.00522 0.01672 0.01244 1.78336 A11 1.72934 -0.00049 0.00120 0.00040 0.00077 1.73010 A12 1.79161 0.00004 0.00158 -0.01087 -0.01330 1.77831 A13 2.19325 0.00017 0.00702 -0.01621 -0.00913 2.18412 A14 2.09043 0.00048 0.00184 0.01067 0.01249 2.10292 A15 1.70868 -0.00046 -0.00379 0.00016 -0.00342 1.70526 A16 1.81545 -0.00033 -0.00327 0.00289 -0.00020 1.81525 A17 1.81698 -0.00044 -0.00670 -0.00040 -0.00753 1.80944 A18 1.75980 0.00049 0.00165 0.00598 0.00754 1.76734 A19 1.83969 0.00016 0.00539 -0.00761 -0.00265 1.83705 A20 1.91330 0.00041 -0.00159 -0.00337 -0.00542 1.90787 A21 1.97822 -0.00052 -0.00249 0.01624 0.01533 1.99355 A22 1.89255 -0.00015 -0.00058 0.00213 0.00175 1.89430 A23 1.91695 0.00019 0.00215 -0.00349 -0.00146 1.91550 A24 1.91999 -0.00006 -0.00260 -0.00440 -0.00771 1.91228 A25 1.93417 0.00068 0.00181 0.00584 0.00885 1.94302 A26 1.85960 -0.00049 -0.00306 0.01056 0.00718 1.86678 A27 1.91661 0.00008 0.00181 -0.00571 -0.00431 1.91230 A28 1.93324 0.00008 -0.00016 -0.00129 -0.00189 1.93135 A29 1.91780 -0.00047 -0.00071 -0.00571 -0.00672 1.91108 A30 1.90139 0.00013 0.00027 -0.00344 -0.00300 1.89839 D1 1.90353 -0.00054 -0.04740 0.11572 0.06840 1.97193 D2 -1.89952 -0.00042 -0.07729 0.21576 0.13711 -1.76241 D3 0.09842 -0.00057 -0.05005 0.10857 0.05876 0.15718 D4 -2.71925 0.00032 -0.03615 0.11682 0.08115 -2.63810 D5 -0.23912 0.00044 -0.06605 0.21685 0.14986 -0.08926 D6 1.75882 0.00030 -0.03881 0.10966 0.07152 1.83033 D7 0.03477 0.00044 -0.03552 0.11729 0.08213 0.11690 D8 2.51491 0.00056 -0.06542 0.21733 0.15084 2.66575 D9 -1.77034 0.00041 -0.03817 0.11013 0.07249 -1.69785 D10 2.28822 -0.00053 0.03524 -0.12030 -0.08460 2.20363 D11 -1.57002 -0.00008 0.04411 -0.12307 -0.07868 -1.64870 D12 0.30328 0.00036 0.04422 -0.11234 -0.06774 0.23553 D13 0.51814 -0.00027 0.01986 -0.08005 -0.06027 0.45786 D14 2.94308 0.00017 0.02873 -0.08281 -0.05436 2.88873 D15 -1.46681 0.00061 0.02885 -0.07209 -0.04342 -1.51023 D16 -2.17779 -0.00085 0.02587 -0.11303 -0.08710 -2.26489 D17 0.24716 -0.00041 0.03473 -0.11579 -0.08118 0.16597 D18 2.12046 0.00004 0.03485 -0.10506 -0.07025 2.05021 D19 1.47512 0.00084 0.05091 -0.08475 -0.03401 1.44111 D20 -2.77442 0.00095 0.05235 -0.08798 -0.03600 -2.81042 D21 -0.62186 0.00080 0.04613 -0.08469 -0.03926 -0.66111 D22 -0.58505 -0.00050 0.06781 -0.19095 -0.12315 -0.70820 D23 1.44860 -0.00039 0.06924 -0.19418 -0.12514 1.32346 D24 -2.68202 -0.00054 0.06302 -0.19089 -0.12840 -2.81042 D25 -2.40050 -0.00047 0.07261 -0.20619 -0.13344 -2.53393 D26 -0.36685 -0.00036 0.07404 -0.20942 -0.13542 -0.50227 D27 1.78571 -0.00051 0.06782 -0.20612 -0.13868 1.64703 D28 -0.76581 -0.00045 -0.03086 0.09394 0.06305 -0.70276 D29 1.33866 -0.00028 -0.03192 0.10221 0.07040 1.40905 D30 -2.88785 -0.00036 -0.03240 0.10108 0.06859 -2.81926 D31 -3.03343 -0.00026 -0.03446 0.11190 0.07744 -2.95599 D32 -0.92896 -0.00009 -0.03553 0.12018 0.08478 -0.84418 D33 1.12772 -0.00018 -0.03600 0.11905 0.08298 1.21070 D34 1.37181 0.00005 -0.02964 0.10698 0.07737 1.44917 D35 -2.80691 0.00022 -0.03071 0.11526 0.08471 -2.72220 D36 -0.75023 0.00014 -0.03119 0.11413 0.08291 -0.66732 D37 0.98009 -0.00028 -0.01504 0.00950 -0.00520 0.97488 D38 -1.08008 -0.00015 -0.01227 -0.00649 -0.01860 -1.09868 D39 3.10143 -0.00005 -0.01204 0.00236 -0.00933 3.09209 D40 -1.07238 -0.00029 -0.02171 0.01118 -0.01065 -1.08302 D41 -3.13254 -0.00015 -0.01894 -0.00482 -0.02404 3.12661 D42 1.04897 -0.00005 -0.01871 0.00403 -0.01478 1.03419 D43 3.12896 -0.00018 -0.02071 0.01343 -0.00717 3.12179 D44 1.06880 -0.00004 -0.01794 -0.00256 -0.02056 1.04824 D45 -1.03288 0.00006 -0.01770 0.00629 -0.01130 -1.04418 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.283895 0.001800 NO RMS Displacement 0.076830 0.001200 NO Predicted change in Energy=-3.406285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.178533 0.347119 -0.256685 2 15 0 -0.537732 0.033218 1.912692 3 1 0 0.179304 0.568661 3.019090 4 1 0 -1.864740 -0.053672 2.427786 5 15 0 0.712227 -1.765806 -0.765586 6 1 0 0.225493 -2.483076 -1.888392 7 1 0 2.046949 -2.228681 -0.614070 8 17 0 -1.804361 0.274219 -1.302321 9 17 0 2.142095 1.328961 0.078221 10 6 0 0.052265 -1.799119 2.023682 11 1 0 1.120034 -1.744171 2.266466 12 1 0 -0.466359 -2.296725 2.847621 13 6 0 -0.147096 -2.611770 0.718377 14 1 0 -1.210486 -2.688906 0.470059 15 1 0 0.257527 -3.619436 0.850279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.306027 0.000000 3 H 3.283257 1.423009 0.000000 4 H 3.397348 1.426121 2.216992 0.000000 5 P 2.237915 3.460066 4.478561 4.446323 0.000000 6 H 3.267213 4.621957 5.779153 5.375916 1.418478 7 H 3.202101 4.263952 4.951067 5.411549 1.420808 8 Cl 2.242886 3.463919 4.764054 3.744977 3.283748 9 Cl 2.220755 3.496527 3.616533 4.846323 3.511995 10 C 3.134064 1.928179 2.571644 2.623889 2.866475 11 H 3.409723 2.456106 2.607797 3.434048 3.059431 12 H 4.128257 2.511538 2.942230 2.676382 3.837474 13 C 3.132380 2.928301 3.938903 3.523670 1.912129 14 H 3.416867 3.153371 4.363578 3.347417 2.464905 15 H 4.118879 3.886263 4.716992 4.439281 2.500743 6 7 8 9 10 6 H 0.000000 7 H 2.237480 0.000000 8 Cl 3.473681 4.644436 0.000000 9 Cl 4.698144 3.625622 4.311948 0.000000 10 C 3.975189 3.334820 4.336829 4.235220 0.000000 11 H 4.313819 3.064541 5.036092 3.908602 1.096400 12 H 4.789906 4.278393 5.061820 5.255398 1.093370 13 C 2.636404 2.595382 3.893415 4.602125 1.550474 14 H 2.768879 3.463817 3.503445 5.247532 2.190892 15 H 2.965241 2.698249 4.903633 5.351103 2.175445 11 12 13 14 15 11 H 0.000000 12 H 1.777553 0.000000 13 C 2.180580 2.175974 0.000000 14 H 3.090457 2.521970 1.094718 0.000000 15 H 2.503223 2.502589 1.093850 1.779189 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 -0.672089 0.282849 -0.058853 2 15 0 0.606586 -0.840481 -1.614772 3 1 0 0.208080 -2.103712 -2.134764 4 1 0 1.417432 -0.323787 -2.668043 5 15 0 0.712663 0.162415 1.695063 6 1 0 1.160079 1.270250 2.459655 7 1 0 0.578724 -0.882083 2.648886 8 17 0 -0.099785 2.388367 -0.578276 9 17 0 -2.233217 -1.232312 0.387149 10 6 0 1.932754 -1.435745 -0.347960 11 1 0 1.507024 -2.333931 0.114758 12 1 0 2.843006 -1.718805 -0.883474 13 6 0 2.277652 -0.394931 0.748272 14 1 0 2.718388 0.502960 0.303354 15 1 0 2.995617 -0.828538 1.450425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9315561 0.8559956 0.7347197 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 999.4974162677 Hartrees. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.71D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 -0.034505 -0.001243 0.000516 Ang= -3.96 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94640596 A.U. after 19 cycles NFock= 19 Conv=0.94D-08 -V/T= 2.0039 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 -0.004171230 0.000841202 -0.000128605 2 15 0.002462806 -0.000310377 -0.001841372 3 1 -0.000696537 -0.000191090 0.000480946 4 1 0.000312820 0.000344768 -0.001233420 5 15 0.001486133 0.001313189 -0.000504741 6 1 -0.000139525 -0.000645733 0.000702723 7 1 0.000021553 -0.000227318 -0.000318037 8 17 0.001874068 0.000056927 0.001040666 9 17 -0.000958121 -0.001268756 0.000076311 10 6 0.000702082 -0.000786321 0.002012998 11 1 -0.000694943 -0.000192347 0.000330467 12 1 0.000613659 0.000067367 0.000017347 13 6 -0.000725786 0.000083137 0.000043389 14 1 0.000406074 0.000560634 -0.000562179 15 1 -0.000493054 0.000354716 -0.000116493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171230 RMS 0.001058902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148317 RMS 0.000638585 Search for a local minimum. Step number 20 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 19 20 DE= -5.06D-04 DEPred=-3.41D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 4.0363D+00 1.7043D+00 Trust test= 1.49D+00 RLast= 5.68D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00363 0.01804 0.02210 0.03598 Eigenvalues --- 0.03936 0.04146 0.04880 0.05234 0.05450 Eigenvalues --- 0.06328 0.06493 0.07059 0.07698 0.07874 Eigenvalues --- 0.08218 0.09258 0.09875 0.09991 0.10535 Eigenvalues --- 0.11754 0.12682 0.13173 0.13430 0.14129 Eigenvalues --- 0.14296 0.15593 0.16189 0.18288 0.22470 Eigenvalues --- 0.23793 0.25446 0.25615 0.25654 0.28311 Eigenvalues --- 0.37126 0.37246 0.37253 0.37532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.02114754D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.82285 -3.44497 0.95532 0.40095 0.26585 Iteration 1 RMS(Cart)= 0.05133310 RMS(Int)= 0.00250932 Iteration 2 RMS(Cart)= 0.00196611 RMS(Int)= 0.00139494 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00139493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00139493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35776 -0.00187 -0.02521 -0.00316 -0.02832 4.32944 R2 4.22905 -0.00017 0.00829 0.00529 0.01394 4.24299 R3 4.23844 -0.00215 -0.02101 0.00097 -0.02005 4.21839 R4 4.19662 -0.00139 0.01391 -0.00637 0.00754 4.20416 R5 2.68910 -0.00005 -0.00428 0.00380 -0.00048 2.68861 R6 2.69498 -0.00076 -0.00563 0.00026 -0.00537 2.68961 R7 3.64373 -0.00007 0.00506 -0.00485 0.00010 3.64383 R8 2.68053 -0.00018 0.00010 0.00124 0.00134 2.68187 R9 2.68494 0.00006 -0.00521 0.00301 -0.00219 2.68274 R10 3.61340 0.00041 0.00033 0.00803 0.00873 3.62213 R11 2.07190 -0.00061 -0.00238 0.00093 -0.00145 2.07044 R12 2.06617 -0.00031 -0.00080 0.00061 -0.00018 2.06599 R13 2.92997 0.00052 -0.00146 0.00004 -0.00234 2.92763 R14 2.06872 -0.00030 -0.00134 0.00078 -0.00055 2.06816 R15 2.06708 -0.00052 -0.00100 0.00021 -0.00078 2.06629 A1 1.73096 -0.00012 0.00375 0.00276 0.01137 1.74232 A2 1.73103 0.00001 0.00067 -0.00136 -0.00070 1.73033 A3 1.76496 -0.00011 -0.02386 0.00438 -0.02076 1.74420 A4 1.64500 0.00037 0.03956 -0.00577 0.03099 1.67598 A5 1.81405 -0.00081 -0.04221 -0.00221 -0.04337 1.77068 A6 2.61868 0.00046 0.02040 0.00260 0.02396 2.64265 A7 2.12199 0.00107 0.06910 0.02515 0.09414 2.21613 A8 2.26152 -0.00158 -0.07507 -0.02561 -0.09809 2.16343 A9 1.65938 0.00138 -0.00083 0.00008 0.00228 1.66166 A10 1.78336 0.00021 0.00884 -0.00048 0.00926 1.79263 A11 1.73010 -0.00081 -0.00190 0.00632 -0.00129 1.72881 A12 1.77831 -0.00019 -0.00999 -0.00222 -0.00821 1.77010 A13 2.18412 0.00006 -0.00010 0.00389 0.00259 2.18671 A14 2.10292 0.00068 0.01656 0.00198 0.01809 2.12102 A15 1.70526 -0.00048 -0.01299 -0.00493 -0.01455 1.69071 A16 1.81525 -0.00036 -0.00432 -0.00064 -0.00439 1.81085 A17 1.80944 -0.00038 -0.01545 -0.00605 -0.02430 1.78514 A18 1.76734 0.00035 0.01164 0.00328 0.01475 1.78209 A19 1.83705 0.00043 0.00421 0.00234 0.00597 1.84302 A20 1.90787 0.00072 0.00414 -0.00612 -0.00306 1.90481 A21 1.99355 -0.00173 -0.00488 -0.00221 -0.00434 1.98921 A22 1.89430 -0.00053 -0.00158 -0.00014 -0.00117 1.89313 A23 1.91550 0.00055 0.00306 0.00335 0.00563 1.92113 A24 1.91228 0.00058 -0.00458 0.00280 -0.00266 1.90962 A25 1.94302 0.00094 0.00860 0.00379 0.01556 1.95859 A26 1.86678 -0.00105 -0.00527 -0.00422 -0.01024 1.85654 A27 1.91230 0.00009 0.00163 0.00101 0.00140 1.91370 A28 1.93135 0.00045 0.00105 -0.00625 -0.00576 1.92559 A29 1.91108 -0.00065 -0.00397 0.00528 0.00030 1.91138 A30 1.89839 0.00021 -0.00245 0.00014 -0.00184 1.89654 D1 1.97193 -0.00011 0.00919 0.02317 0.03416 2.00609 D2 -1.76241 -0.00069 0.02796 0.02245 0.05149 -1.71092 D3 0.15718 -0.00031 -0.00093 0.00939 0.00847 0.16565 D4 -2.63810 0.00025 0.04856 0.01749 0.06802 -2.57008 D5 -0.08926 -0.00033 0.06733 0.01677 0.08536 -0.00390 D6 1.83033 0.00006 0.03844 0.00371 0.04234 1.87267 D7 0.11690 0.00079 0.05637 0.02379 0.08125 0.19815 D8 2.66575 0.00021 0.07514 0.02307 0.09858 2.76433 D9 -1.69785 0.00059 0.04625 0.01001 0.05557 -1.64229 D10 2.20363 -0.00045 -0.03876 -0.01986 -0.05704 2.14659 D11 -1.64870 0.00009 -0.01878 -0.01103 -0.02903 -1.67773 D12 0.23553 0.00041 -0.00769 -0.00967 -0.01491 0.22062 D13 0.45786 -0.00051 -0.04567 -0.01775 -0.06348 0.39439 D14 2.88873 0.00003 -0.02569 -0.00891 -0.03547 2.85326 D15 -1.51023 0.00035 -0.01460 -0.00756 -0.02135 -1.53158 D16 -2.26489 -0.00079 -0.07127 -0.01493 -0.08550 -2.35038 D17 0.16597 -0.00025 -0.05128 -0.00609 -0.05748 0.10849 D18 2.05021 0.00007 -0.04019 -0.00474 -0.04337 2.00684 D19 1.44111 0.00086 0.01406 -0.00237 0.01220 1.45331 D20 -2.81042 0.00082 0.01671 -0.00423 0.01251 -2.79790 D21 -0.66111 0.00089 0.01018 -0.00684 0.00366 -0.65745 D22 -0.70820 -0.00042 -0.05644 -0.02974 -0.08582 -0.79402 D23 1.32346 -0.00046 -0.05380 -0.03160 -0.08551 1.23795 D24 -2.81042 -0.00039 -0.06033 -0.03421 -0.09436 -2.90478 D25 -2.53393 -0.00038 -0.06291 -0.03039 -0.09336 -2.62729 D26 -0.50227 -0.00043 -0.06027 -0.03225 -0.09305 -0.59532 D27 1.64703 -0.00036 -0.06680 -0.03486 -0.10190 1.54513 D28 -0.70276 -0.00089 0.00828 0.00590 0.01409 -0.68867 D29 1.40905 -0.00045 0.01170 -0.00221 0.00957 1.41862 D30 -2.81926 -0.00075 0.00658 -0.00388 0.00241 -2.81685 D31 -2.95599 -0.00060 0.01985 0.00599 0.02556 -2.93043 D32 -0.84418 -0.00017 0.02327 -0.00213 0.02104 -0.82314 D33 1.21070 -0.00046 0.01815 -0.00380 0.01388 1.22458 D34 1.44917 -0.00022 0.02510 0.00735 0.03275 1.48193 D35 -2.72220 0.00022 0.02852 -0.00077 0.02823 -2.69397 D36 -0.66732 -0.00008 0.02340 -0.00244 0.02107 -0.64625 D37 0.97488 -0.00041 -0.01152 0.00231 -0.00881 0.96607 D38 -1.09868 0.00001 -0.01128 0.00924 -0.00219 -1.10087 D39 3.09209 -0.00012 -0.00656 0.00960 0.00348 3.09557 D40 -1.08302 -0.00022 -0.01599 -0.00158 -0.01755 -1.10057 D41 3.12661 0.00019 -0.01575 0.00534 -0.01093 3.11568 D42 1.03419 0.00006 -0.01103 0.00571 -0.00526 1.02893 D43 3.12179 -0.00026 -0.01324 -0.00514 -0.01791 3.10389 D44 1.04824 0.00015 -0.01300 0.00178 -0.01128 1.03695 D45 -1.04418 0.00002 -0.00828 0.00215 -0.00562 -1.04980 Item Value Threshold Converged? Maximum Force 0.002148 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.250465 0.001800 NO RMS Displacement 0.051449 0.001200 NO Predicted change in Energy=-1.831908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.167673 0.346918 -0.254405 2 15 0 -0.525446 0.043667 1.908117 3 1 0 0.086037 0.562292 3.083423 4 1 0 -1.889010 -0.084982 2.295245 5 15 0 0.707791 -1.767173 -0.783769 6 1 0 0.165232 -2.505090 -1.867834 7 1 0 2.044009 -2.237509 -0.690498 8 17 0 -1.821077 0.341612 -1.268264 9 17 0 2.173826 1.238142 0.106916 10 6 0 0.080398 -1.782749 2.031542 11 1 0 1.146027 -1.723542 2.279208 12 1 0 -0.439736 -2.277975 2.855833 13 6 0 -0.118617 -2.601194 0.731284 14 1 0 -1.183750 -2.685320 0.494262 15 1 0 0.290295 -3.606282 0.866157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.291043 0.000000 3 H 3.345765 1.422753 0.000000 4 H 3.304118 1.423280 2.222835 0.000000 5 P 2.245292 3.470773 4.557210 4.365028 0.000000 6 H 3.276754 4.607712 5.824951 5.235271 1.419186 7 H 3.223365 4.307977 5.090680 5.386713 1.419646 8 Cl 2.232278 3.443375 4.756361 3.589596 3.328195 9 Cl 2.224743 3.457913 3.698003 4.800633 3.460418 10 C 3.125484 1.928231 2.570156 2.613526 2.884413 11 H 3.415139 2.460601 2.644878 3.449143 3.094476 12 H 4.114923 2.509090 2.897473 2.687726 3.850252 13 C 3.121684 2.923309 3.947415 3.451317 1.916749 14 H 3.403134 3.143203 4.343167 3.240786 2.460546 15 H 4.110777 3.882427 4.725992 4.380778 2.505769 6 7 8 9 10 6 H 0.000000 7 H 2.233277 0.000000 8 Cl 3.522587 4.682368 0.000000 9 Cl 4.684642 3.568315 4.319044 0.000000 10 C 3.966624 3.387045 4.360876 4.148784 0.000000 11 H 4.332520 3.144787 5.064892 3.814026 1.095632 12 H 4.767662 4.329791 5.077255 5.172072 1.093272 13 C 2.616337 2.613557 3.944195 4.515045 1.549235 14 H 2.726121 3.467366 3.560197 5.178505 2.185391 15 H 2.950079 2.715184 4.959789 5.252863 2.174270 11 12 13 14 15 11 H 0.000000 12 H 1.776102 0.000000 13 C 2.183041 2.172854 0.000000 14 H 3.088513 2.509283 1.094425 0.000000 15 H 2.504735 2.501231 1.093435 1.777438 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 -0.688417 0.251470 -0.041614 2 15 0 0.645826 -0.648620 -1.672108 3 1 0 0.419480 -1.853042 -2.394854 4 1 0 1.416305 0.124583 -2.585477 5 15 0 0.694849 0.087475 1.719356 6 1 0 1.114934 1.169824 2.535529 7 1 0 0.622302 -1.006768 2.620891 8 17 0 -0.314251 2.417142 -0.432677 9 17 0 -2.064256 -1.459752 0.316530 10 6 0 2.007284 -1.274342 -0.458444 11 1 0 1.647644 -2.239344 -0.084495 12 1 0 2.933591 -1.441818 -1.014458 13 6 0 2.283968 -0.314792 0.725972 14 1 0 2.668502 0.641710 0.358546 15 1 0 3.029884 -0.759925 1.390101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9158568 0.8716265 0.7433722 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.0935411359 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.71D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998449 -0.036907 -0.002491 -0.041616 Ang= -6.38 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94699877 A.U. after 20 cycles NFock= 20 Conv=0.21D-08 -V/T= 2.0039 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 -0.000939078 0.000050769 0.001133001 2 15 0.002323236 -0.001637181 -0.001636835 3 1 -0.000617305 0.000811452 0.000115068 4 1 -0.000039799 0.000182239 -0.000461170 5 15 -0.000842573 0.001341171 -0.000435220 6 1 0.000032918 -0.000441577 0.000319166 7 1 0.000304302 -0.000138489 0.000255509 8 17 0.000627478 -0.000054331 0.000169487 9 17 -0.000771070 -0.000536092 0.000029067 10 6 0.000118453 -0.000337913 0.001549178 11 1 -0.000273145 0.000286919 -0.000045341 12 1 0.000447224 0.000022974 0.000157006 13 6 -0.000072954 0.000004303 -0.000220685 14 1 -0.000030246 0.000328555 -0.000725919 15 1 -0.000267439 0.000117201 -0.000202313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323236 RMS 0.000706086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659231 RMS 0.000390170 Search for a local minimum. Step number 21 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 20 21 DE= -5.93D-04 DEPred=-1.83D-05 R= 3.24D+01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 4.0363D+00 1.1313D+00 Trust test= 3.24D+01 RLast= 3.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00087 0.00414 0.01275 0.01963 0.03307 Eigenvalues --- 0.03661 0.04082 0.04866 0.05120 0.05458 Eigenvalues --- 0.06260 0.06427 0.07109 0.07636 0.07935 Eigenvalues --- 0.08263 0.09214 0.09634 0.09951 0.10638 Eigenvalues --- 0.11326 0.12246 0.13270 0.13549 0.13966 Eigenvalues --- 0.14348 0.15363 0.15986 0.17925 0.18928 Eigenvalues --- 0.23841 0.24583 0.25610 0.25623 0.25655 Eigenvalues --- 0.36842 0.37233 0.37255 0.37271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.50114773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10061 1.01635 -2.57047 1.08653 0.36698 Iteration 1 RMS(Cart)= 0.04073970 RMS(Int)= 0.00133532 Iteration 2 RMS(Cart)= 0.00104909 RMS(Int)= 0.00083484 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00083484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32944 -0.00166 -0.02439 -0.00179 -0.02636 4.30308 R2 4.24299 -0.00087 -0.00700 0.00355 -0.00309 4.23990 R3 4.21839 -0.00064 -0.01895 0.00570 -0.01325 4.20515 R4 4.20416 -0.00090 0.00201 -0.00153 0.00047 4.20463 R5 2.68861 0.00013 -0.00207 0.00287 0.00080 2.68942 R6 2.68961 -0.00011 -0.00403 0.00188 -0.00214 2.68747 R7 3.64383 -0.00039 0.00331 -0.00676 -0.00366 3.64017 R8 2.68187 -0.00002 -0.00065 0.00144 0.00079 2.68267 R9 2.68274 0.00035 -0.00252 0.00298 0.00046 2.68320 R10 3.62213 -0.00025 -0.00014 0.00321 0.00356 3.62569 R11 2.07044 -0.00026 -0.00180 0.00106 -0.00074 2.06971 R12 2.06599 -0.00010 -0.00122 0.00092 -0.00030 2.06569 R13 2.92763 0.00082 0.00077 0.00096 0.00113 2.92876 R14 2.06816 0.00016 -0.00097 0.00163 0.00066 2.06882 R15 2.06629 -0.00023 -0.00132 0.00058 -0.00074 2.06555 A1 1.74232 -0.00008 0.00371 0.00124 0.00674 1.74907 A2 1.73033 0.00027 0.00458 0.00171 0.00631 1.73664 A3 1.74420 -0.00023 -0.01677 -0.00037 -0.01793 1.72627 A4 1.67598 -0.00028 0.02017 -0.00494 0.01354 1.68953 A5 1.77068 0.00008 -0.02525 -0.00141 -0.02592 1.74476 A6 2.64265 0.00014 0.01300 0.00342 0.01717 2.65982 A7 2.21613 0.00010 0.03557 0.01734 0.05310 2.26923 A8 2.16343 -0.00061 -0.04154 -0.01783 -0.05763 2.10579 A9 1.66166 0.00085 0.00039 -0.00241 -0.00114 1.66052 A10 1.79263 0.00012 0.00524 -0.00145 0.00413 1.79676 A11 1.72881 0.00002 -0.00214 0.01127 0.00582 1.73464 A12 1.77010 -0.00020 -0.00327 -0.00404 -0.00344 1.76666 A13 2.18671 0.00015 -0.00064 0.00337 0.00181 2.18852 A14 2.12102 0.00015 0.00916 0.00210 0.01093 2.13194 A15 1.69071 -0.00001 -0.00861 -0.00362 -0.01019 1.68051 A16 1.81085 -0.00008 -0.00152 0.00050 -0.00074 1.81011 A17 1.78514 -0.00025 -0.00759 -0.00509 -0.01431 1.77083 A18 1.78209 -0.00013 0.00645 -0.00110 0.00527 1.78736 A19 1.84302 0.00006 0.00195 -0.00248 -0.00050 1.84252 A20 1.90481 0.00045 0.00780 -0.00156 0.00567 1.91048 A21 1.98921 -0.00109 -0.01198 -0.00382 -0.01480 1.97441 A22 1.89313 -0.00025 -0.00165 0.00211 0.00068 1.89381 A23 1.92113 0.00041 0.00240 0.00173 0.00372 1.92485 A24 1.90962 0.00043 0.00171 0.00404 0.00555 1.91517 A25 1.95859 0.00026 0.00107 -0.00040 0.00199 1.96057 A26 1.85654 -0.00067 -0.00682 -0.00279 -0.00981 1.84673 A27 1.91370 0.00002 0.00287 0.00078 0.00295 1.91665 A28 1.92559 0.00054 0.00160 -0.00184 -0.00032 1.92527 A29 1.91138 -0.00022 0.00168 0.00364 0.00489 1.91627 A30 1.89654 0.00007 -0.00085 0.00045 -0.00017 1.89637 D1 2.00609 0.00080 0.01228 0.03370 0.04706 2.05315 D2 -1.71092 -0.00012 0.01528 0.02818 0.04463 -1.66628 D3 0.16565 0.00006 0.00742 0.01589 0.02313 0.18878 D4 -2.57008 0.00055 0.03335 0.02917 0.06362 -2.50645 D5 -0.00390 -0.00037 0.03635 0.02364 0.06120 0.05730 D6 1.87267 -0.00018 0.02850 0.01135 0.03969 1.91237 D7 0.19815 0.00078 0.04094 0.03497 0.07645 0.27460 D8 2.76433 -0.00014 0.04394 0.02945 0.07402 2.83835 D9 -1.64229 0.00004 0.03608 0.01715 0.05252 -1.58977 D10 2.14659 -0.00011 -0.02160 -0.01967 -0.04046 2.10613 D11 -1.67773 0.00028 -0.00967 -0.00842 -0.01771 -1.69543 D12 0.22062 0.00016 -0.00443 -0.01154 -0.01470 0.20592 D13 0.39439 -0.00033 -0.02997 -0.02062 -0.05065 0.34374 D14 2.85326 0.00006 -0.01804 -0.00937 -0.02790 2.82536 D15 -1.53158 -0.00006 -0.01280 -0.01250 -0.02489 -1.55647 D16 -2.35038 -0.00035 -0.04368 -0.02006 -0.06327 -2.41365 D17 0.10849 0.00004 -0.03176 -0.00881 -0.04052 0.06797 D18 2.00684 -0.00008 -0.02651 -0.01194 -0.03751 1.96932 D19 1.45331 0.00021 -0.01018 -0.01917 -0.02883 1.42449 D20 -2.79790 0.00017 -0.00711 -0.01877 -0.02554 -2.82345 D21 -0.65745 0.00030 -0.00778 -0.01735 -0.02444 -0.68189 D22 -0.79402 -0.00014 -0.04643 -0.03932 -0.08549 -0.87951 D23 1.23795 -0.00018 -0.04336 -0.03892 -0.08221 1.15575 D24 -2.90478 -0.00005 -0.04403 -0.03751 -0.08111 -2.98589 D25 -2.62729 -0.00022 -0.05056 -0.03976 -0.09050 -2.71779 D26 -0.59532 -0.00026 -0.04749 -0.03936 -0.08722 -0.68254 D27 1.54513 -0.00013 -0.04816 -0.03795 -0.08612 1.45901 D28 -0.68867 -0.00039 -0.00521 0.00270 -0.00239 -0.69106 D29 1.41862 -0.00002 -0.00647 -0.00161 -0.00798 1.41064 D30 -2.81685 -0.00030 -0.00988 -0.00222 -0.01209 -2.82894 D31 -2.93043 -0.00047 0.00190 0.00209 0.00380 -2.92663 D32 -0.82314 -0.00010 0.00064 -0.00222 -0.00179 -0.82493 D33 1.22458 -0.00037 -0.00277 -0.00283 -0.00590 1.21868 D34 1.48193 -0.00028 0.00366 0.00337 0.00725 1.48918 D35 -2.69397 0.00010 0.00240 -0.00094 0.00167 -2.69230 D36 -0.64625 -0.00018 -0.00102 -0.00155 -0.00245 -0.64870 D37 0.96607 -0.00026 0.00769 0.01211 0.02004 0.98610 D38 -1.10087 0.00006 0.01433 0.01709 0.03130 -1.06957 D39 3.09557 -0.00022 0.01306 0.01539 0.02863 3.12420 D40 -1.10057 0.00009 0.01098 0.01656 0.02773 -1.07285 D41 3.11568 0.00041 0.01761 0.02155 0.03899 -3.12852 D42 1.02893 0.00013 0.01634 0.01984 0.03632 1.06525 D43 3.10389 -0.00011 0.01036 0.01045 0.02116 3.12505 D44 1.03695 0.00021 0.01700 0.01543 0.03242 1.06938 D45 -1.04980 -0.00007 0.01573 0.01372 0.02975 -1.02004 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.171285 0.001800 NO RMS Displacement 0.040791 0.001200 NO Predicted change in Energy=-2.010700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.162844 0.342686 -0.247073 2 15 0 -0.526214 0.042186 1.902356 3 1 0 0.003888 0.565662 3.114958 4 1 0 -1.905475 -0.127473 2.204605 5 15 0 0.698888 -1.766841 -0.791645 6 1 0 0.121430 -2.514531 -1.851259 7 1 0 2.033433 -2.247599 -0.728789 8 17 0 -1.815618 0.383036 -1.264855 9 17 0 2.191422 1.164452 0.153139 10 6 0 0.112683 -1.770099 2.036654 11 1 0 1.182556 -1.689080 2.256564 12 1 0 -0.377641 -2.267782 2.877365 13 6 0 -0.108895 -2.591205 0.741018 14 1 0 -1.177491 -2.661170 0.513563 15 1 0 0.287843 -3.601427 0.870617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.277091 0.000000 3 H 3.373164 1.423179 0.000000 4 H 3.241869 1.422146 2.225948 0.000000 5 P 2.243659 3.468587 4.602732 4.295085 0.000000 6 H 3.277013 4.587578 5.845059 5.124103 1.419606 7 H 3.231212 4.326411 5.177632 5.349274 1.419890 8 Cl 2.225269 3.436564 4.746232 3.507970 3.341952 9 Cl 2.224994 3.421226 3.730446 4.760478 3.422390 10 C 3.111557 1.926292 2.574948 2.607564 2.888412 11 H 3.381728 2.458179 2.685137 3.460817 3.087323 12 H 4.107162 2.511706 2.868870 2.714370 3.856358 13 C 3.107713 2.908196 3.951470 3.382271 1.918632 14 H 3.376124 3.108221 4.309913 3.131965 2.454423 15 H 4.101326 3.873382 4.741553 4.319551 2.509537 6 7 8 9 10 6 H 0.000000 7 H 2.233147 0.000000 8 Cl 3.534391 4.692846 0.000000 9 Cl 4.673049 3.527725 4.321769 0.000000 10 C 3.958551 3.400729 4.387972 4.059603 0.000000 11 H 4.322218 3.154087 5.067851 3.685763 1.095241 12 H 4.761287 4.337976 5.123730 5.079540 1.093116 13 C 2.603619 2.620681 3.972725 4.443199 1.549833 14 H 2.702052 3.467637 3.582899 5.110270 2.185946 15 H 2.935583 2.727275 4.986054 5.181890 2.178092 11 12 13 14 15 11 H 0.000000 12 H 1.776093 0.000000 13 C 2.185991 2.177339 0.000000 14 H 3.090766 2.526277 1.094773 0.000000 15 H 2.525556 2.499704 1.093044 1.777294 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 -0.716958 0.155245 -0.033491 2 15 0 0.709093 -0.482127 -1.690380 3 1 0 0.688815 -1.637568 -2.521032 4 1 0 1.348176 0.488454 -2.510164 5 15 0 0.683121 0.151587 1.719727 6 1 0 0.976561 1.272484 2.539948 7 1 0 0.776196 -0.950550 2.610074 8 17 0 -0.711806 2.354864 -0.370343 9 17 0 -1.751982 -1.786573 0.296154 10 6 0 2.144248 -0.973738 -0.503261 11 1 0 1.901455 -1.981666 -0.150154 12 1 0 3.081477 -1.018918 -1.064030 13 6 0 2.299180 -0.006444 0.697706 14 1 0 2.528777 1.004057 0.344576 15 1 0 3.114017 -0.344899 1.342868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9091183 0.8875173 0.7503241 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.8759250175 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.68D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996714 -0.013998 -0.005157 -0.079611 Ang= -9.29 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94720497 A.U. after 19 cycles NFock= 19 Conv=0.65D-08 -V/T= 2.0039 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 0.000842374 0.000118625 0.001188018 2 15 0.001249351 -0.001520260 -0.000247422 3 1 -0.000462150 0.001088557 -0.000292421 4 1 -0.000153552 -0.000147305 0.000067564 5 15 -0.001272001 0.000240119 -0.000815449 6 1 0.000191535 -0.000220851 -0.000027036 7 1 0.000141614 -0.000017068 0.000475411 8 17 -0.000419902 0.000033456 -0.000233008 9 17 0.000063865 0.000208050 -0.000144367 10 6 -0.000228229 0.000221826 0.000390720 11 1 0.000003637 -0.000069446 0.000057903 12 1 -0.000006533 0.000052547 -0.000074635 13 6 0.000154375 0.000020597 -0.000043605 14 1 -0.000103495 -0.000057565 -0.000172621 15 1 -0.000000888 0.000048717 -0.000129052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520260 RMS 0.000492947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995123 RMS 0.000223901 Search for a local minimum. Step number 22 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 21 22 DE= -2.06D-04 DEPred=-2.01D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 4.0363D+00 9.7398D-01 Trust test= 1.03D+00 RLast= 3.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00118 0.00415 0.01208 0.01962 0.03473 Eigenvalues --- 0.03649 0.04099 0.04874 0.05189 0.05478 Eigenvalues --- 0.06159 0.06481 0.07048 0.07591 0.07887 Eigenvalues --- 0.08200 0.09164 0.09624 0.09921 0.10677 Eigenvalues --- 0.11129 0.12101 0.13287 0.13520 0.13897 Eigenvalues --- 0.14328 0.15468 0.16076 0.17902 0.18646 Eigenvalues --- 0.23775 0.24450 0.25606 0.25625 0.25658 Eigenvalues --- 0.36823 0.37234 0.37251 0.37272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.57719297D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00823 -0.11008 0.08453 -0.10586 0.12317 Iteration 1 RMS(Cart)= 0.00935478 RMS(Int)= 0.00030113 Iteration 2 RMS(Cart)= 0.00005024 RMS(Int)= 0.00029757 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30308 -0.00046 0.00178 -0.00380 -0.00214 4.30094 R2 4.23990 -0.00011 -0.00352 0.00215 -0.00122 4.23869 R3 4.20515 0.00048 0.00015 0.00258 0.00273 4.20788 R4 4.20463 0.00011 -0.00238 0.00037 -0.00201 4.20262 R5 2.68942 -0.00002 0.00007 -0.00006 0.00001 2.68943 R6 2.68747 0.00019 0.00048 0.00030 0.00079 2.68826 R7 3.64017 -0.00032 0.00010 -0.00190 -0.00195 3.63821 R8 2.68267 0.00006 -0.00026 0.00033 0.00007 2.68273 R9 2.68320 0.00016 0.00040 0.00062 0.00101 2.68422 R10 3.62569 -0.00008 -0.00118 0.00023 -0.00075 3.62494 R11 2.06971 0.00001 -0.00005 -0.00011 -0.00016 2.06955 R12 2.06569 -0.00008 -0.00018 -0.00014 -0.00032 2.06537 R13 2.92876 0.00033 0.00087 0.00036 0.00115 2.92990 R14 2.06882 0.00014 -0.00001 0.00031 0.00030 2.06912 R15 2.06555 -0.00006 -0.00014 -0.00019 -0.00032 2.06523 A1 1.74907 -0.00005 -0.00263 -0.00045 -0.00320 1.74587 A2 1.73664 0.00003 0.00280 -0.00241 0.00061 1.73725 A3 1.72627 0.00010 0.00162 0.00173 0.00318 1.72945 A4 1.68953 -0.00037 -0.00362 -0.00142 -0.00523 1.68430 A5 1.74476 0.00047 0.00482 0.00160 0.00650 1.75126 A6 2.65982 -0.00017 -0.00372 0.00054 -0.00315 2.65667 A7 2.26923 -0.00038 -0.01644 0.00409 -0.01255 2.25668 A8 2.10579 0.00005 0.01524 -0.00753 0.00793 2.11372 A9 1.66052 0.00024 0.00186 0.00276 0.00528 1.66580 A10 1.79676 0.00004 -0.00174 -0.00002 -0.00226 1.79450 A11 1.73464 0.00055 -0.00006 0.00788 0.00821 1.74285 A12 1.76666 -0.00026 0.00186 -0.00464 -0.00061 1.76605 A13 2.18852 0.00027 0.00070 0.00567 0.00647 2.19499 A14 2.13194 -0.00018 -0.00291 -0.00218 -0.00512 2.12682 A15 1.68051 0.00002 0.00151 -0.00038 0.00151 1.68203 A16 1.81011 0.00002 0.00044 -0.00070 -0.00024 1.80987 A17 1.77083 -0.00004 0.00293 -0.00311 -0.00040 1.77043 A18 1.78736 -0.00019 -0.00194 -0.00153 -0.00354 1.78382 A19 1.84252 0.00006 -0.00039 0.00230 0.00195 1.84447 A20 1.91048 0.00010 0.00141 -0.00127 0.00022 1.91070 A21 1.97441 -0.00023 -0.00184 -0.00126 -0.00329 1.97112 A22 1.89381 -0.00004 -0.00021 0.00001 -0.00023 1.89358 A23 1.92485 0.00004 -0.00028 0.00130 0.00103 1.92588 A24 1.91517 0.00009 0.00130 -0.00094 0.00045 1.91562 A25 1.96057 0.00004 -0.00236 0.00278 0.00059 1.96116 A26 1.84673 -0.00016 -0.00023 -0.00182 -0.00213 1.84459 A27 1.91665 -0.00002 0.00041 -0.00130 -0.00091 1.91574 A28 1.92527 0.00017 0.00095 0.00050 0.00142 1.92670 A29 1.91627 -0.00002 0.00085 -0.00003 0.00078 1.91705 A30 1.89637 -0.00001 0.00039 -0.00027 0.00015 1.89652 D1 2.05315 0.00100 -0.00868 0.01556 0.00678 2.05993 D2 -1.66628 0.00032 -0.01694 0.00677 -0.00945 -1.67574 D3 0.18878 0.00018 -0.00540 0.00101 -0.00458 0.18420 D4 -2.50645 0.00061 -0.01249 0.01351 0.00086 -2.50559 D5 0.05730 -0.00007 -0.02074 0.00472 -0.01537 0.04193 D6 1.91237 -0.00021 -0.00920 -0.00105 -0.01050 1.90187 D7 0.27460 0.00049 -0.01342 0.01362 0.00000 0.27459 D8 2.83835 -0.00018 -0.02167 0.00483 -0.01624 2.82211 D9 -1.58977 -0.00033 -0.01014 -0.00093 -0.01136 -1.60113 D10 2.10613 -0.00005 0.01245 -0.00468 0.00785 2.11398 D11 -1.69543 0.00017 0.00936 0.00042 0.00977 -1.68566 D12 0.20592 -0.00011 0.00707 -0.00245 0.00481 0.21073 D13 0.34374 0.00000 0.01054 -0.00184 0.00878 0.35252 D14 2.82536 0.00021 0.00745 0.00326 0.01070 2.83606 D15 -1.55647 -0.00006 0.00516 0.00039 0.00574 -1.55073 D16 -2.41365 0.00015 0.01445 -0.00264 0.01187 -2.40178 D17 0.06797 0.00036 0.01136 0.00246 0.01379 0.08176 D18 1.96932 0.00008 0.00907 -0.00041 0.00883 1.97815 D19 1.42449 -0.00008 0.00093 0.00457 0.00558 1.43007 D20 -2.82345 -0.00005 0.00116 0.00520 0.00646 -2.81698 D21 -0.68189 -0.00003 0.00259 0.00218 0.00493 -0.67696 D22 -0.87951 0.00010 0.01754 -0.00267 0.01487 -0.86464 D23 1.15575 0.00013 0.01777 -0.00205 0.01576 1.17150 D24 -2.98589 0.00015 0.01920 -0.00507 0.01422 -2.97166 D25 -2.71779 -0.00002 0.01897 -0.00358 0.01530 -2.70249 D26 -0.68254 0.00001 0.01920 -0.00296 0.01618 -0.66635 D27 1.45901 0.00004 0.02064 -0.00598 0.01465 1.47366 D28 -0.69106 0.00007 -0.00711 0.00311 -0.00407 -0.69513 D29 1.41064 0.00020 -0.00743 0.00414 -0.00337 1.40727 D30 -2.82894 0.00009 -0.00689 0.00217 -0.00482 -2.83376 D31 -2.92663 -0.00021 -0.00955 -0.00186 -0.01135 -2.93798 D32 -0.82493 -0.00009 -0.00987 -0.00083 -0.01065 -0.83558 D33 1.21868 -0.00020 -0.00933 -0.00280 -0.01210 1.20657 D34 1.48918 -0.00017 -0.01025 0.00022 -0.01001 1.47918 D35 -2.69230 -0.00004 -0.01057 0.00125 -0.00930 -2.70160 D36 -0.64870 -0.00015 -0.01003 -0.00072 -0.01075 -0.65945 D37 0.98610 -0.00010 0.00155 -0.00415 -0.00268 0.98342 D38 -1.06957 -0.00003 0.00271 -0.00396 -0.00132 -1.07089 D39 3.12420 -0.00011 0.00107 -0.00392 -0.00289 3.12131 D40 -1.07285 -0.00005 0.00341 -0.00713 -0.00372 -1.07656 D41 -3.12852 0.00002 0.00457 -0.00694 -0.00236 -3.13087 D42 1.06525 -0.00006 0.00293 -0.00690 -0.00392 1.06133 D43 3.12505 -0.00007 0.00304 -0.00736 -0.00436 3.12069 D44 1.06938 0.00000 0.00420 -0.00717 -0.00299 1.06638 D45 -1.02004 -0.00008 0.00256 -0.00713 -0.00456 -1.02460 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.033630 0.001800 NO RMS Displacement 0.009353 0.001200 NO Predicted change in Energy=-2.794592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.163038 0.344332 -0.246793 2 15 0 -0.521154 0.038267 1.902206 3 1 0 0.018506 0.574434 3.105017 4 1 0 -1.898498 -0.123761 2.218994 5 15 0 0.699225 -1.764766 -0.790233 6 1 0 0.132395 -2.517696 -1.851922 7 1 0 2.035066 -2.241774 -0.715374 8 17 0 -1.817451 0.371204 -1.264240 9 17 0 2.185598 1.182248 0.144373 10 6 0 0.109276 -1.775773 2.037977 11 1 0 1.178532 -1.701484 2.262791 12 1 0 -0.387366 -2.272424 2.875367 13 6 0 -0.112890 -2.591533 0.738346 14 1 0 -1.181081 -2.657037 0.506928 15 1 0 0.280456 -3.603422 0.863781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.275960 0.000000 3 H 3.362806 1.423186 0.000000 4 H 3.247946 1.422563 2.224279 0.000000 5 P 2.243016 3.462583 4.594367 4.300757 0.000000 6 H 3.281552 4.588415 5.843413 5.140798 1.419642 7 H 3.226763 4.310983 5.156833 5.345037 1.420426 8 Cl 2.226714 3.437676 4.743674 3.519159 3.334773 9 Cl 2.223929 3.424204 3.719023 4.763355 3.430406 10 C 3.117357 1.925258 2.582690 2.606352 2.889105 11 H 3.393317 2.458797 2.689760 3.458213 3.091066 12 H 4.110747 2.510823 2.884800 2.707600 3.856814 13 C 3.109010 2.904668 3.954964 3.386829 1.918236 14 H 3.373866 3.105957 4.316419 3.140596 2.452412 15 H 4.102673 3.870762 4.748287 4.323480 2.508342 6 7 8 9 10 6 H 0.000000 7 H 2.233390 0.000000 8 Cl 3.534545 4.687301 0.000000 9 Cl 4.678720 3.533518 4.320461 0.000000 10 C 3.960088 3.392162 4.384795 4.080041 0.000000 11 H 4.323362 3.145636 5.070690 3.717228 1.095156 12 H 4.762097 4.331574 5.115687 5.100316 1.092949 13 C 2.602903 2.617126 3.961527 4.458394 1.550439 14 H 2.703481 3.465554 3.565424 5.119188 2.187637 15 H 2.928441 2.725155 4.972659 5.200937 2.179068 11 12 13 14 15 11 H 0.000000 12 H 1.775741 0.000000 13 C 2.187210 2.178078 0.000000 14 H 3.092556 2.527333 1.094932 0.000000 15 H 2.526091 2.502802 1.092874 1.777379 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 -0.708260 0.190921 -0.036533 2 15 0 0.685807 -0.541106 -1.679917 3 1 0 0.587062 -1.704383 -2.493856 4 1 0 1.374552 0.375640 -2.521875 5 15 0 0.689271 0.130718 1.716864 6 1 0 1.041453 1.235795 2.535494 7 1 0 0.725541 -0.973913 2.609100 8 17 0 -0.574991 2.385355 -0.390020 9 17 0 -1.860010 -1.680339 0.306572 10 6 0 2.097426 -1.089467 -0.491116 11 1 0 1.809827 -2.081847 -0.128021 12 1 0 3.030723 -1.182642 -1.052198 13 6 0 2.296639 -0.116670 0.699615 14 1 0 2.573595 0.878627 0.336908 15 1 0 3.092982 -0.485683 1.350798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9116870 0.8858451 0.7488829 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.8237169954 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.68D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.004760 0.000963 0.027868 Ang= 3.24 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94724994 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0039 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 0.000349110 0.000303048 0.000730341 2 15 0.000762399 -0.000988354 0.000103497 3 1 -0.000323874 0.000679451 -0.000251618 4 1 -0.000044088 -0.000018704 -0.000138996 5 15 -0.000505183 -0.000097234 -0.000718194 6 1 0.000165884 -0.000170099 -0.000039805 7 1 0.000035537 -0.000002679 0.000333166 8 17 -0.000340605 0.000078080 -0.000068883 9 17 0.000075016 0.000128157 -0.000006621 10 6 -0.000211242 0.000091340 0.000205229 11 1 0.000062712 -0.000075614 -0.000111776 12 1 -0.000041570 -0.000031495 -0.000036285 13 6 0.000069023 0.000158344 -0.000109823 14 1 -0.000075430 -0.000020715 0.000133925 15 1 0.000022310 -0.000033525 -0.000024156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988354 RMS 0.000307555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589099 RMS 0.000143517 Search for a local minimum. Step number 23 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 21 22 23 DE= -4.50D-05 DEPred=-2.79D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 4.0363D+00 2.0317D-01 Trust test= 1.61D+00 RLast= 6.77D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00123 0.00406 0.01002 0.01877 0.02448 Eigenvalues --- 0.03502 0.03974 0.04265 0.04902 0.05199 Eigenvalues --- 0.05527 0.06377 0.06834 0.07516 0.07743 Eigenvalues --- 0.08308 0.09161 0.09709 0.09981 0.10620 Eigenvalues --- 0.11669 0.12376 0.13348 0.13632 0.14019 Eigenvalues --- 0.14504 0.15253 0.15739 0.18098 0.18693 Eigenvalues --- 0.23977 0.24778 0.25612 0.25635 0.25679 Eigenvalues --- 0.36869 0.37237 0.37261 0.37292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.19063135D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55192 -1.26726 -0.30915 0.15602 -0.13154 Iteration 1 RMS(Cart)= 0.01196526 RMS(Int)= 0.00029794 Iteration 2 RMS(Cart)= 0.00014114 RMS(Int)= 0.00026199 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30094 -0.00034 -0.01154 -0.00265 -0.01406 4.28688 R2 4.23869 0.00027 -0.00203 0.00755 0.00539 4.24408 R3 4.20788 0.00034 0.00193 0.00172 0.00365 4.21153 R4 4.20262 0.00011 -0.00126 0.00053 -0.00074 4.20188 R5 2.68943 -0.00008 0.00013 -0.00086 -0.00073 2.68870 R6 2.68826 0.00001 0.00048 -0.00086 -0.00038 2.68787 R7 3.63821 -0.00015 -0.00402 -0.00069 -0.00457 3.63364 R8 2.68273 0.00005 0.00037 0.00023 0.00060 2.68334 R9 2.68422 0.00005 0.00139 -0.00018 0.00121 2.68543 R10 3.62494 0.00007 -0.00005 0.00327 0.00303 3.62797 R11 2.06955 0.00003 -0.00031 0.00012 -0.00019 2.06935 R12 2.06537 0.00000 -0.00045 0.00014 -0.00031 2.06506 R13 2.92990 0.00003 0.00175 -0.00054 0.00128 2.93118 R14 2.06912 0.00004 0.00068 -0.00023 0.00045 2.06958 R15 2.06523 0.00004 -0.00055 0.00028 -0.00028 2.06496 A1 1.74587 0.00001 -0.00066 -0.00017 -0.00073 1.74514 A2 1.73725 -0.00007 -0.00093 -0.00183 -0.00296 1.73429 A3 1.72945 -0.00001 -0.00027 -0.00067 -0.00078 1.72867 A4 1.68430 -0.00009 -0.00328 0.00139 -0.00174 1.68256 A5 1.75126 0.00026 0.00153 0.00148 0.00297 1.75423 A6 2.65667 -0.00006 0.00245 -0.00010 0.00231 2.65898 A7 2.25668 -0.00024 0.00533 0.00060 0.00568 2.26235 A8 2.11372 -0.00007 -0.01209 -0.00717 -0.01947 2.09425 A9 1.66580 0.00012 0.00495 0.00149 0.00578 1.67157 A10 1.79450 0.00009 -0.00092 0.00192 0.00138 1.79588 A11 1.74285 0.00037 0.01454 0.00689 0.02102 1.76387 A12 1.76605 -0.00007 -0.00347 0.00062 -0.00472 1.76134 A13 2.19499 0.00021 0.00929 0.00536 0.01458 2.20957 A14 2.12682 -0.00009 -0.00364 -0.00199 -0.00562 2.12120 A15 1.68203 -0.00010 -0.00065 -0.00272 -0.00376 1.67826 A16 1.80987 -0.00002 -0.00050 -0.00066 -0.00124 1.80863 A17 1.77043 0.00004 -0.00508 0.00009 -0.00476 1.76567 A18 1.78382 -0.00010 -0.00336 -0.00190 -0.00523 1.77860 A19 1.84447 0.00004 0.00238 0.00201 0.00433 1.84880 A20 1.91070 0.00007 0.00132 0.00027 0.00153 1.91224 A21 1.97112 -0.00007 -0.00719 -0.00166 -0.00869 1.96244 A22 1.89358 0.00003 0.00009 0.00136 0.00147 1.89504 A23 1.92588 -0.00006 0.00232 -0.00158 0.00075 1.92663 A24 1.91562 -0.00001 0.00133 -0.00022 0.00101 1.91663 A25 1.96116 0.00008 0.00226 0.00125 0.00337 1.96453 A26 1.84459 0.00005 -0.00491 0.00366 -0.00121 1.84338 A27 1.91574 -0.00002 -0.00117 -0.00043 -0.00156 1.91419 A28 1.92670 -0.00006 0.00201 -0.00347 -0.00142 1.92528 A29 1.91705 -0.00005 0.00171 -0.00064 0.00111 1.91816 A30 1.89652 0.00001 -0.00017 -0.00030 -0.00051 1.89602 D1 2.05993 0.00059 0.03208 0.01171 0.04385 2.10378 D2 -1.67574 0.00010 0.01481 0.00121 0.01541 -1.66033 D3 0.18420 0.00007 0.00700 0.00094 0.00813 0.19233 D4 -2.50559 0.00048 0.02846 0.01274 0.04131 -2.46428 D5 0.04193 -0.00001 0.01119 0.00225 0.01287 0.05480 D6 1.90187 -0.00004 0.00338 0.00197 0.00559 1.90746 D7 0.27459 0.00032 0.03057 0.01035 0.04109 0.31568 D8 2.82211 -0.00017 0.01330 -0.00014 0.01265 2.83476 D9 -1.60113 -0.00020 0.00549 -0.00042 0.00537 -1.59576 D10 2.11398 -0.00003 -0.00907 -0.00046 -0.00959 2.10439 D11 -1.68566 0.00015 0.00048 0.00451 0.00502 -1.68064 D12 0.21073 -0.00008 -0.00527 -0.00036 -0.00573 0.20500 D13 0.35252 0.00006 -0.00716 0.00116 -0.00609 0.34643 D14 2.83606 0.00024 0.00239 0.00613 0.00852 2.84459 D15 -1.55073 0.00002 -0.00337 0.00127 -0.00223 -1.55296 D16 -2.40178 0.00001 -0.00895 -0.00088 -0.00992 -2.41170 D17 0.08176 0.00019 0.00060 0.00409 0.00470 0.08645 D18 1.97815 -0.00003 -0.00516 -0.00077 -0.00606 1.97209 D19 1.43007 -0.00009 -0.00432 -0.00307 -0.00737 1.42270 D20 -2.81698 0.00000 -0.00228 -0.00027 -0.00255 -2.81953 D21 -0.67696 -0.00001 -0.00456 -0.00150 -0.00611 -0.68307 D22 -0.86464 0.00002 -0.01535 -0.00610 -0.02158 -0.88622 D23 1.17150 0.00011 -0.01332 -0.00330 -0.01676 1.15474 D24 -2.97166 0.00010 -0.01560 -0.00453 -0.02032 -2.99198 D25 -2.70249 -0.00015 -0.01728 -0.00999 -0.02720 -2.72969 D26 -0.66635 -0.00006 -0.01525 -0.00719 -0.02238 -0.68874 D27 1.47366 -0.00007 -0.01753 -0.00842 -0.02594 1.44772 D28 -0.69513 0.00006 0.00095 -0.00139 -0.00041 -0.69554 D29 1.40727 0.00007 0.00153 -0.00256 -0.00101 1.40626 D30 -2.83376 0.00009 -0.00195 -0.00113 -0.00304 -2.83680 D31 -2.93798 -0.00014 -0.00698 -0.00617 -0.01318 -2.95116 D32 -0.83558 -0.00014 -0.00640 -0.00735 -0.01378 -0.84936 D33 1.20657 -0.00011 -0.00989 -0.00591 -0.01580 1.19077 D34 1.47918 -0.00010 -0.00409 -0.00497 -0.00908 1.47010 D35 -2.70160 -0.00010 -0.00351 -0.00614 -0.00968 -2.71129 D36 -0.65945 -0.00007 -0.00700 -0.00471 -0.01171 -0.67116 D37 0.98342 -0.00003 0.00107 0.00234 0.00344 0.98686 D38 -1.07089 -0.00010 0.00447 -0.00075 0.00376 -1.06713 D39 3.12131 -0.00004 0.00236 0.00220 0.00457 3.12588 D40 -1.07656 0.00000 0.00115 0.00194 0.00306 -1.07350 D41 -3.13087 -0.00008 0.00455 -0.00115 0.00338 -3.12749 D42 1.06133 -0.00002 0.00244 0.00180 0.00420 1.06552 D43 3.12069 0.00001 -0.00124 0.00138 0.00014 3.12083 D44 1.06638 -0.00007 0.00216 -0.00171 0.00046 1.06684 D45 -1.02460 0.00000 0.00004 0.00124 0.00127 -1.02333 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.056875 0.001800 NO RMS Displacement 0.011978 0.001200 NO Predicted change in Energy=-4.376825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.166786 0.346856 -0.240908 2 15 0 -0.513653 0.033003 1.900278 3 1 0 -0.005834 0.593917 3.105207 4 1 0 -1.895484 -0.141208 2.188897 5 15 0 0.693879 -1.764628 -0.795651 6 1 0 0.126754 -2.530030 -1.848655 7 1 0 2.029817 -2.242549 -0.716296 8 17 0 -1.819326 0.380917 -1.251386 9 17 0 2.190318 1.179692 0.153848 10 6 0 0.118796 -1.777398 2.040848 11 1 0 1.189329 -1.705596 2.259818 12 1 0 -0.375612 -2.273628 2.879592 13 6 0 -0.113303 -2.588392 0.739165 14 1 0 -1.183386 -2.647209 0.513633 15 1 0 0.274572 -3.602930 0.858829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.268519 0.000000 3 H 3.359662 1.422801 0.000000 4 H 3.224146 1.422360 2.225043 0.000000 5 P 2.245869 3.457982 4.611836 4.271747 0.000000 6 H 3.295895 4.586257 5.858104 5.108596 1.419961 7 H 3.225196 4.300446 5.176224 5.316368 1.421069 8 Cl 2.228647 3.429112 4.723773 3.480511 3.335754 9 Cl 2.223540 3.417071 3.725149 4.751840 3.436553 10 C 3.117879 1.922837 2.602216 2.599300 2.894238 11 H 3.392902 2.460110 2.725960 3.459539 3.095940 12 H 4.110798 2.509713 2.900079 2.708189 3.861387 13 C 3.107197 2.894852 3.966963 3.356576 1.919841 14 H 3.369974 3.091094 4.313675 3.097360 2.453018 15 H 4.101444 3.863407 4.768476 4.296713 2.508481 6 7 8 9 10 6 H 0.000000 7 H 2.233054 0.000000 8 Cl 3.552123 4.688795 0.000000 9 Cl 4.693650 3.534776 4.323189 0.000000 10 C 3.961661 3.386770 4.387875 4.073862 0.000000 11 H 4.322998 3.138788 5.072878 3.709713 1.095055 12 H 4.761768 4.326369 5.118193 5.093044 1.092783 13 C 2.599586 2.613606 3.961011 4.455077 1.551115 14 H 2.703813 3.464267 3.562199 5.114342 2.187381 15 H 2.916065 2.722599 4.970760 5.200053 2.180367 11 12 13 14 15 11 H 0.000000 12 H 1.776463 0.000000 13 C 2.188278 2.179291 0.000000 14 H 3.092827 2.527811 1.095173 0.000000 15 H 2.529709 2.504648 1.092728 1.777134 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 -0.706489 0.199234 -0.030915 2 15 0 0.665761 -0.540722 -1.678815 3 1 0 0.532621 -1.672637 -2.530521 4 1 0 1.361849 0.391836 -2.496681 5 15 0 0.703632 0.119843 1.715277 6 1 0 1.093268 1.208857 2.539001 7 1 0 0.732654 -0.994120 2.597139 8 17 0 -0.544137 2.394071 -0.381915 9 17 0 -1.878303 -1.659610 0.309199 10 6 0 2.076321 -1.123101 -0.509005 11 1 0 1.775790 -2.110999 -0.144473 12 1 0 3.003237 -1.229118 -1.078006 13 6 0 2.297644 -0.152522 0.680513 14 1 0 2.584198 0.838900 0.313947 15 1 0 3.094853 -0.530186 1.325401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9131072 0.8865244 0.7490634 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1004.2027990880 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001886 -0.003261 0.006707 Ang= -0.88 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94729234 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0039 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 -0.000205824 0.000408907 0.000080952 2 15 -0.000333418 -0.000282360 0.000163017 3 1 0.000059293 -0.000066422 -0.000103992 4 1 0.000062250 0.000153945 -0.000117933 5 15 0.000028431 -0.000443942 -0.000137077 6 1 0.000152271 -0.000050453 -0.000142276 7 1 -0.000055943 -0.000026719 0.000204466 8 17 -0.000083732 0.000205539 0.000098028 9 17 0.000172911 0.000094503 -0.000015169 10 6 0.000213943 0.000246327 -0.000101959 11 1 0.000073211 -0.000104836 -0.000056893 12 1 -0.000066533 -0.000107365 -0.000033950 13 6 -0.000110175 0.000105968 -0.000125259 14 1 0.000009462 -0.000057109 0.000170651 15 1 0.000083855 -0.000075982 0.000117393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443942 RMS 0.000159979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625273 RMS 0.000118808 Search for a local minimum. Step number 24 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 21 22 23 24 DE= -4.24D-05 DEPred=-4.38D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.0363D+00 3.3226D-01 Trust test= 9.69D-01 RLast= 1.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00126 0.00402 0.00817 0.01819 0.02371 Eigenvalues --- 0.03498 0.04047 0.04326 0.04908 0.05209 Eigenvalues --- 0.05559 0.06424 0.06785 0.07465 0.07909 Eigenvalues --- 0.08333 0.09157 0.09714 0.09983 0.10606 Eigenvalues --- 0.11816 0.12467 0.13335 0.13723 0.14267 Eigenvalues --- 0.15177 0.15597 0.15847 0.18073 0.18868 Eigenvalues --- 0.24071 0.25098 0.25608 0.25635 0.25843 Eigenvalues --- 0.36895 0.37238 0.37261 0.37359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.61209948D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07061 0.01408 -0.13068 0.06476 -0.01877 Iteration 1 RMS(Cart)= 0.00481019 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28688 0.00000 -0.00049 -0.00171 -0.00221 4.28467 R2 4.24408 0.00063 0.00068 0.00466 0.00534 4.24942 R3 4.21153 0.00004 0.00072 -0.00064 0.00008 4.21161 R4 4.20188 0.00018 -0.00010 0.00077 0.00067 4.20255 R5 2.68870 -0.00010 -0.00010 -0.00048 -0.00057 2.68813 R6 2.68787 -0.00010 0.00004 -0.00037 -0.00033 2.68754 R7 3.63364 -0.00001 -0.00032 -0.00072 -0.00103 3.63260 R8 2.68334 0.00007 0.00004 0.00036 0.00040 2.68373 R9 2.68543 -0.00003 0.00011 0.00004 0.00015 2.68558 R10 3.62797 -0.00003 0.00015 -0.00021 -0.00006 3.62791 R11 2.06935 0.00006 -0.00002 0.00001 -0.00001 2.06934 R12 2.06506 0.00005 -0.00004 0.00005 0.00001 2.06507 R13 2.93118 -0.00020 0.00009 -0.00019 -0.00009 2.93109 R14 2.06958 -0.00004 0.00002 -0.00004 -0.00002 2.06955 R15 2.06496 0.00011 -0.00003 0.00020 0.00017 2.06513 A1 1.74514 -0.00018 -0.00042 -0.00220 -0.00261 1.74254 A2 1.73429 -0.00009 -0.00046 0.00128 0.00080 1.73509 A3 1.72867 0.00005 0.00065 -0.00090 -0.00025 1.72842 A4 1.68256 0.00032 -0.00061 0.00281 0.00221 1.68476 A5 1.75423 -0.00006 0.00114 -0.00066 0.00047 1.75471 A6 2.65898 -0.00011 -0.00044 -0.00130 -0.00174 2.65723 A7 2.26235 -0.00008 -0.00134 -0.00371 -0.00509 2.25726 A8 2.09425 -0.00004 0.00011 0.00020 0.00028 2.09453 A9 1.67157 0.00006 0.00095 0.00255 0.00349 1.67507 A10 1.79588 0.00007 -0.00011 0.00020 0.00008 1.79596 A11 1.76387 -0.00013 0.00189 0.00082 0.00271 1.76658 A12 1.76134 0.00017 -0.00038 0.00287 0.00243 1.76377 A13 2.20957 0.00010 0.00154 0.00370 0.00523 2.21480 A14 2.12120 -0.00007 -0.00099 -0.00186 -0.00286 2.11834 A15 1.67826 0.00006 0.00006 -0.00002 0.00003 1.67829 A16 1.80863 -0.00002 -0.00016 -0.00061 -0.00076 1.80786 A17 1.76567 0.00003 -0.00017 0.00015 -0.00003 1.76564 A18 1.77860 -0.00014 -0.00063 -0.00256 -0.00321 1.77539 A19 1.84880 0.00002 0.00061 0.00127 0.00188 1.85067 A20 1.91224 0.00003 -0.00019 0.00065 0.00045 1.91269 A21 1.96244 0.00013 -0.00029 -0.00118 -0.00146 1.96097 A22 1.89504 0.00004 0.00003 0.00024 0.00028 1.89532 A23 1.92663 -0.00005 0.00007 -0.00021 -0.00012 1.92651 A24 1.91663 -0.00015 -0.00020 -0.00067 -0.00088 1.91575 A25 1.96453 -0.00007 0.00049 -0.00066 -0.00016 1.96436 A26 1.84338 0.00014 -0.00001 0.00118 0.00117 1.84455 A27 1.91419 0.00007 -0.00030 0.00017 -0.00014 1.91405 A28 1.92528 -0.00006 -0.00007 0.00010 0.00002 1.92530 A29 1.91816 -0.00006 -0.00008 -0.00082 -0.00090 1.91726 A30 1.89602 -0.00001 -0.00005 0.00014 0.00009 1.89611 D1 2.10378 -0.00012 0.00215 -0.00076 0.00138 2.10515 D2 -1.66033 -0.00020 -0.00080 -0.00777 -0.00859 -1.66892 D3 0.19233 0.00003 -0.00072 -0.00271 -0.00343 0.18890 D4 -2.46428 0.00015 0.00134 0.00198 0.00332 -2.46096 D5 0.05480 0.00007 -0.00161 -0.00504 -0.00666 0.04814 D6 1.90746 0.00031 -0.00152 0.00003 -0.00149 1.90597 D7 0.31568 -0.00004 0.00091 0.00056 0.00147 0.31715 D8 2.83476 -0.00012 -0.00204 -0.00645 -0.00851 2.82626 D9 -1.59576 0.00012 -0.00196 -0.00139 -0.00334 -1.59910 D10 2.10439 0.00008 0.00078 0.00509 0.00587 2.11026 D11 -1.68064 0.00011 0.00145 0.00726 0.00871 -1.67193 D12 0.20500 -0.00005 0.00040 0.00356 0.00395 0.20894 D13 0.34643 0.00014 0.00145 0.00354 0.00499 0.35142 D14 2.84459 0.00016 0.00213 0.00572 0.00784 2.85242 D15 -1.55296 0.00001 0.00107 0.00201 0.00307 -1.54989 D16 -2.41170 0.00008 0.00161 0.00352 0.00513 -2.40657 D17 0.08645 0.00010 0.00228 0.00569 0.00797 0.09443 D18 1.97209 -0.00005 0.00123 0.00199 0.00321 1.97530 D19 1.42270 -0.00010 0.00151 0.00092 0.00243 1.42513 D20 -2.81953 -0.00003 0.00178 0.00222 0.00401 -2.81553 D21 -0.68307 -0.00012 0.00118 0.00103 0.00221 -0.68087 D22 -0.88622 0.00001 0.00206 0.00371 0.00575 -0.88046 D23 1.15474 0.00008 0.00233 0.00502 0.00733 1.16207 D24 -2.99198 -0.00001 0.00173 0.00382 0.00553 -2.98645 D25 -2.72969 -0.00008 0.00179 0.00256 0.00434 -2.72535 D26 -0.68874 -0.00001 0.00206 0.00386 0.00592 -0.68282 D27 1.44772 -0.00010 0.00146 0.00266 0.00412 1.45184 D28 -0.69554 0.00006 0.00000 -0.00376 -0.00375 -0.69929 D29 1.40626 0.00004 0.00019 -0.00326 -0.00306 1.40320 D30 -2.83680 0.00014 -0.00002 -0.00237 -0.00239 -2.83919 D31 -2.95116 -0.00008 -0.00159 -0.00773 -0.00931 -2.96047 D32 -0.84936 -0.00010 -0.00140 -0.00722 -0.00862 -0.85798 D33 1.19077 0.00000 -0.00161 -0.00634 -0.00795 1.18282 D34 1.47010 -0.00003 -0.00121 -0.00643 -0.00764 1.46246 D35 -2.71129 -0.00006 -0.00102 -0.00593 -0.00695 -2.71823 D36 -0.67116 0.00005 -0.00123 -0.00504 -0.00627 -0.67743 D37 0.98686 0.00003 -0.00107 0.00118 0.00012 0.98697 D38 -1.06713 -0.00006 -0.00133 0.00006 -0.00126 -1.06840 D39 3.12588 0.00003 -0.00117 0.00034 -0.00082 3.12506 D40 -1.07350 -0.00004 -0.00170 0.00048 -0.00123 -1.07473 D41 -3.12749 -0.00012 -0.00196 -0.00064 -0.00261 -3.13010 D42 1.06552 -0.00004 -0.00181 -0.00036 -0.00216 1.06336 D43 3.12083 0.00004 -0.00167 0.00073 -0.00094 3.11989 D44 1.06684 -0.00005 -0.00192 -0.00039 -0.00232 1.06453 D45 -1.02333 0.00004 -0.00177 -0.00011 -0.00187 -1.02520 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.018529 0.001800 NO RMS Displacement 0.004811 0.001200 NO Predicted change in Energy=-6.854348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.163709 0.349030 -0.241542 2 15 0 -0.511144 0.030766 1.899525 3 1 0 0.001537 0.596172 3.099931 4 1 0 -1.892709 -0.137018 2.192329 5 15 0 0.694365 -1.764783 -0.795459 6 1 0 0.135872 -2.535959 -1.849147 7 1 0 2.030884 -2.239617 -0.706491 8 17 0 -1.824013 0.383633 -1.248927 9 17 0 2.186158 1.186598 0.150737 10 6 0 0.118156 -1.780115 2.040572 11 1 0 1.188717 -1.712052 2.260568 12 1 0 -0.378739 -2.276503 2.877757 13 6 0 -0.115242 -2.588938 0.737830 14 1 0 -1.185451 -2.646346 0.512591 15 1 0 0.271552 -3.604052 0.856943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.267352 0.000000 3 H 3.354522 1.422497 0.000000 4 H 3.223170 1.422184 2.224741 0.000000 5 P 2.248694 3.455457 4.607404 4.274277 0.000000 6 H 3.302776 4.589035 5.858468 5.118944 1.420171 7 H 3.225463 4.290439 5.162247 5.312124 1.421150 8 Cl 2.228690 3.429415 4.721268 3.481098 3.341190 9 Cl 2.223893 3.416086 3.717380 4.749443 3.439677 10 C 3.121438 1.922291 2.604338 2.601225 2.894015 11 H 3.399890 2.461158 2.727971 3.461297 3.096202 12 H 4.113114 2.509574 2.906240 2.709116 3.860819 13 C 3.109443 2.892943 3.967124 3.359593 1.919810 14 H 3.370642 3.089531 4.314764 3.101364 2.453947 15 H 4.104285 3.861540 4.769253 4.299721 2.508408 6 7 8 9 10 6 H 0.000000 7 H 2.232611 0.000000 8 Cl 3.567272 4.694242 0.000000 9 Cl 4.696875 3.535236 4.322647 0.000000 10 C 3.962515 3.378762 4.390288 4.080379 0.000000 11 H 4.321696 3.129059 5.077893 3.721350 1.095049 12 H 4.761908 4.319084 5.118073 5.099844 1.092788 13 C 2.599676 2.610354 3.962736 4.460469 1.551066 14 H 2.708484 3.463582 3.562510 5.117630 2.187344 15 H 2.912414 2.720525 4.972697 5.207184 2.179737 11 12 13 14 15 11 H 0.000000 12 H 1.776640 0.000000 13 C 2.188143 2.178608 0.000000 14 H 3.092734 2.526179 1.095160 0.000000 15 H 2.528046 2.503787 1.092819 1.777255 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 -0.708060 0.196467 -0.028299 2 15 0 0.663671 -0.534952 -1.678834 3 1 0 0.526327 -1.666266 -2.530165 4 1 0 1.347188 0.401319 -2.502732 5 15 0 0.710925 0.116555 1.714320 6 1 0 1.099735 1.198807 2.547651 7 1 0 0.751168 -1.006113 2.584758 8 17 0 -0.558445 2.392703 -0.376469 9 17 0 -1.872534 -1.667805 0.309621 10 6 0 2.083913 -1.110503 -0.518292 11 1 0 1.794186 -2.101823 -0.154319 12 1 0 3.009311 -1.206528 -1.091531 13 6 0 2.302635 -0.140626 0.672214 14 1 0 2.580935 0.853453 0.306521 15 1 0 3.105235 -0.514451 1.312794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9126636 0.8863184 0.7480481 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.9293541601 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001190 -0.001568 -0.002378 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94730357 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0039 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 -0.000076515 0.000283137 0.000080103 2 15 -0.000284010 -0.000011654 0.000075663 3 1 0.000102455 -0.000123922 -0.000044250 4 1 0.000050273 0.000041859 -0.000100125 5 15 -0.000013518 -0.000374795 -0.000059223 6 1 0.000148861 -0.000061039 -0.000145767 7 1 -0.000023180 -0.000001923 0.000117974 8 17 -0.000044590 0.000183204 0.000140978 9 17 0.000090708 0.000074398 -0.000015656 10 6 0.000034983 0.000142895 -0.000136883 11 1 0.000038672 0.000011195 -0.000038884 12 1 -0.000030442 -0.000041318 0.000035526 13 6 -0.000057243 -0.000028720 -0.000092162 14 1 0.000024475 -0.000047585 0.000135711 15 1 0.000039070 -0.000045732 0.000046994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374795 RMS 0.000113859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539845 RMS 0.000100606 Search for a local minimum. Step number 25 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 21 22 23 24 25 DE= -1.12D-05 DEPred=-6.85D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 4.0363D+00 1.1023D-01 Trust test= 1.64D+00 RLast= 3.67D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00126 0.00412 0.00637 0.01573 0.02143 Eigenvalues --- 0.03500 0.04119 0.04609 0.04922 0.05241 Eigenvalues --- 0.05405 0.06520 0.06647 0.07001 0.07552 Eigenvalues --- 0.08304 0.09040 0.09765 0.10019 0.10753 Eigenvalues --- 0.10889 0.12208 0.12571 0.13556 0.13757 Eigenvalues --- 0.14471 0.15456 0.15806 0.18039 0.18840 Eigenvalues --- 0.24136 0.24860 0.25576 0.25623 0.25648 Eigenvalues --- 0.36838 0.37237 0.37264 0.37295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.01213767D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53504 -1.33550 -0.66531 0.35121 0.11457 Iteration 1 RMS(Cart)= 0.00835355 RMS(Int)= 0.00005089 Iteration 2 RMS(Cart)= 0.00004218 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28467 -0.00005 -0.00217 -0.00442 -0.00661 4.27807 R2 4.24942 0.00054 0.01019 0.00366 0.01386 4.26327 R3 4.21161 -0.00001 0.00110 -0.00082 0.00028 4.21189 R4 4.20255 0.00010 0.00176 -0.00012 0.00164 4.20419 R5 2.68813 -0.00005 -0.00112 -0.00011 -0.00123 2.68690 R6 2.68754 -0.00007 -0.00071 -0.00029 -0.00100 2.68654 R7 3.63260 -0.00005 -0.00117 -0.00129 -0.00247 3.63013 R8 2.68373 0.00008 0.00061 0.00057 0.00118 2.68491 R9 2.68558 -0.00001 -0.00005 0.00032 0.00028 2.68586 R10 3.62791 0.00001 0.00045 -0.00032 0.00016 3.62808 R11 2.06934 0.00003 0.00011 -0.00010 0.00001 2.06935 R12 2.06507 0.00006 0.00013 0.00007 0.00020 2.06527 R13 2.93109 -0.00009 -0.00055 0.00054 -0.00002 2.93107 R14 2.06955 -0.00005 -0.00016 -0.00011 -0.00027 2.06928 R15 2.06513 0.00006 0.00045 -0.00010 0.00035 2.06548 A1 1.74254 -0.00011 -0.00343 -0.00117 -0.00461 1.73793 A2 1.73509 -0.00014 -0.00037 -0.00242 -0.00276 1.73233 A3 1.72842 0.00004 0.00004 0.00062 0.00066 1.72909 A4 1.68476 0.00030 0.00393 0.00267 0.00658 1.69135 A5 1.75471 -0.00004 0.00126 0.00041 0.00166 1.75637 A6 2.65723 -0.00009 -0.00271 -0.00058 -0.00334 2.65390 A7 2.25726 -0.00005 -0.00692 0.00023 -0.00660 2.25066 A8 2.09453 -0.00001 -0.00055 -0.00171 -0.00231 2.09222 A9 1.67507 0.00003 0.00419 0.00169 0.00592 1.68099 A10 1.79596 0.00007 0.00098 0.00105 0.00198 1.79794 A11 1.76658 -0.00013 0.00386 -0.00121 0.00278 1.76936 A12 1.76377 0.00010 0.00346 0.00006 0.00356 1.76733 A13 2.21480 0.00012 0.00772 0.00473 0.01247 2.22728 A14 2.11834 -0.00010 -0.00438 -0.00320 -0.00759 2.11074 A15 1.67829 0.00004 -0.00024 0.00104 0.00080 1.67909 A16 1.80786 -0.00003 -0.00123 -0.00129 -0.00248 1.80538 A17 1.76564 0.00002 0.00083 0.00007 0.00082 1.76646 A18 1.77539 -0.00006 -0.00493 -0.00190 -0.00687 1.76852 A19 1.85067 -0.00008 0.00290 -0.00154 0.00138 1.85205 A20 1.91269 -0.00002 0.00025 0.00024 0.00049 1.91318 A21 1.96097 0.00017 -0.00076 0.00070 -0.00009 1.96089 A22 1.89532 0.00004 0.00075 -0.00051 0.00024 1.89556 A23 1.92651 -0.00002 -0.00094 0.00020 -0.00074 1.92577 A24 1.91575 -0.00009 -0.00199 0.00078 -0.00119 1.91457 A25 1.96436 -0.00009 -0.00008 -0.00094 -0.00101 1.96335 A26 1.84455 0.00012 0.00367 0.00045 0.00413 1.84868 A27 1.91405 0.00005 -0.00043 -0.00014 -0.00058 1.91347 A28 1.92530 -0.00006 -0.00088 0.00076 -0.00013 1.92517 A29 1.91726 0.00001 -0.00208 0.00001 -0.00207 1.91520 A30 1.89611 -0.00002 -0.00001 -0.00010 -0.00011 1.89600 D1 2.10515 -0.00016 0.00232 0.00087 0.00315 2.10830 D2 -1.66892 -0.00012 -0.01083 0.00022 -0.01059 -1.67951 D3 0.18890 0.00001 -0.00416 0.00088 -0.00326 0.18564 D4 -2.46096 0.00010 0.00564 0.00291 0.00852 -2.45245 D5 0.04814 0.00014 -0.00750 0.00226 -0.00522 0.04292 D6 1.90597 0.00027 -0.00083 0.00293 0.00211 1.90808 D7 0.31715 -0.00011 0.00169 0.00055 0.00222 0.31937 D8 2.82626 -0.00006 -0.01145 -0.00010 -0.01152 2.81474 D9 -1.59910 0.00007 -0.00478 0.00056 -0.00419 -1.60329 D10 2.11026 0.00006 0.00807 0.00150 0.00959 2.11985 D11 -1.67193 0.00004 0.01185 0.00137 0.01320 -1.65873 D12 0.20894 -0.00004 0.00436 -0.00122 0.00313 0.21207 D13 0.35142 0.00016 0.00816 0.00363 0.01184 0.36326 D14 2.85242 0.00014 0.01194 0.00349 0.01544 2.86786 D15 -1.54989 0.00006 0.00445 0.00091 0.00537 -1.54452 D16 -2.40657 0.00007 0.00762 0.00197 0.00960 -2.39697 D17 0.09443 0.00005 0.01140 0.00183 0.01320 0.10763 D18 1.97530 -0.00003 0.00391 -0.00075 0.00313 1.97844 D19 1.42513 -0.00006 0.00297 -0.00079 0.00215 1.42728 D20 -2.81553 -0.00007 0.00556 -0.00211 0.00344 -2.81209 D21 -0.68087 -0.00008 0.00267 -0.00045 0.00221 -0.67865 D22 -0.88046 0.00002 0.00739 -0.00127 0.00616 -0.87431 D23 1.16207 0.00002 0.00999 -0.00258 0.00744 1.16951 D24 -2.98645 0.00000 0.00710 -0.00092 0.00621 -2.98024 D25 -2.72535 -0.00004 0.00448 -0.00207 0.00241 -2.72294 D26 -0.68282 -0.00005 0.00707 -0.00339 0.00369 -0.67913 D27 1.45184 -0.00006 0.00419 -0.00173 0.00247 1.45431 D28 -0.69929 0.00011 -0.00367 0.00229 -0.00139 -0.70068 D29 1.40320 0.00006 -0.00242 0.00297 0.00055 1.40375 D30 -2.83919 0.00013 -0.00065 0.00303 0.00238 -2.83681 D31 -2.96047 -0.00004 -0.01207 -0.00313 -0.01520 -2.97567 D32 -0.85798 -0.00009 -0.01082 -0.00245 -0.01326 -0.87124 D33 1.18282 -0.00002 -0.00904 -0.00239 -0.01143 1.17139 D34 1.46246 0.00000 -0.00970 -0.00127 -0.01097 1.45149 D35 -2.71823 -0.00004 -0.00845 -0.00059 -0.00903 -2.72727 D36 -0.67743 0.00002 -0.00668 -0.00053 -0.00720 -0.68463 D37 0.98697 -0.00001 -0.00018 -0.00195 -0.00211 0.98486 D38 -1.06840 -0.00006 -0.00416 -0.00241 -0.00657 -1.07496 D39 3.12506 -0.00001 -0.00229 -0.00277 -0.00505 3.12001 D40 -1.07473 0.00000 -0.00272 -0.00060 -0.00330 -1.07803 D41 -3.13010 -0.00006 -0.00669 -0.00107 -0.00776 -3.13785 D42 1.06336 0.00000 -0.00482 -0.00142 -0.00624 1.05712 D43 3.11989 0.00001 -0.00181 -0.00059 -0.00239 3.11750 D44 1.06453 -0.00004 -0.00578 -0.00106 -0.00684 1.05768 D45 -1.02520 0.00002 -0.00391 -0.00142 -0.00533 -1.03053 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.030014 0.001800 NO RMS Displacement 0.008351 0.001200 NO Predicted change in Energy=-1.266596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.160215 0.354092 -0.241904 2 15 0 -0.507449 0.027938 1.896526 3 1 0 0.010929 0.597772 3.091606 4 1 0 -1.889299 -0.130551 2.190592 5 15 0 0.693146 -1.766825 -0.796303 6 1 0 0.151193 -2.549760 -1.850794 7 1 0 2.030753 -2.235569 -0.690609 8 17 0 -1.833588 0.398366 -1.237146 9 17 0 2.182038 1.197182 0.146685 10 6 0 0.116466 -1.783330 2.038712 11 1 0 1.187077 -1.719547 2.259772 12 1 0 -0.383314 -2.279002 2.874741 13 6 0 -0.117775 -2.591839 0.735938 14 1 0 -1.188246 -2.652026 0.513377 15 1 0 0.271508 -3.606086 0.856024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.263855 0.000000 3 H 3.345737 1.421844 0.000000 4 H 3.217518 1.421654 2.225566 0.000000 5 P 2.256028 3.451657 4.601366 4.274103 0.000000 6 H 3.319783 4.595731 5.861224 5.133125 1.420793 7 H 3.225924 4.273078 5.139324 5.300869 1.421296 8 Cl 2.228838 3.422829 4.709574 3.468752 3.356603 9 Cl 2.224763 3.415029 3.707502 4.745125 3.448385 10 C 3.125972 1.920984 2.605642 2.603428 2.893120 11 H 3.407757 2.461111 2.728596 3.463204 3.096094 12 H 4.116076 2.508842 2.911750 2.711438 3.859748 13 C 3.116402 2.891720 3.967285 3.363369 1.919897 14 H 3.380169 3.091730 4.318156 3.108434 2.457332 15 H 4.111063 3.859475 4.768453 4.304590 2.508156 6 7 8 9 10 6 H 0.000000 7 H 2.231029 0.000000 8 Cl 3.606573 4.708444 0.000000 9 Cl 4.706785 3.536626 4.321845 0.000000 10 C 3.964452 3.364254 4.392466 4.090209 0.000000 11 H 4.319614 3.111722 5.083149 3.736629 1.095055 12 H 4.763369 4.305963 5.116562 5.109518 1.092892 13 C 2.601018 2.603485 3.972203 4.471358 1.551057 14 H 2.719165 3.461931 3.575708 5.129296 2.187133 15 H 2.908120 2.713915 4.984819 5.217727 2.178354 11 12 13 14 15 11 H 0.000000 12 H 1.776881 0.000000 13 C 2.187603 2.177810 0.000000 14 H 3.092179 2.522518 1.095017 0.000000 15 H 2.523451 2.503029 1.093005 1.777222 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 -0.711017 0.191738 -0.017965 2 15 0 0.652313 -0.506050 -1.685137 3 1 0 0.507661 -1.626691 -2.548201 4 1 0 1.311207 0.448349 -2.507379 5 15 0 0.732993 0.095625 1.712717 6 1 0 1.126647 1.155228 2.573490 7 1 0 0.793884 -1.050728 2.550720 8 17 0 -0.585703 2.392181 -0.349722 9 17 0 -1.861708 -1.685118 0.302807 10 6 0 2.092532 -1.083398 -0.552610 11 1 0 1.819502 -2.083405 -0.199644 12 1 0 3.012084 -1.159329 -1.138333 13 6 0 2.315961 -0.129605 0.649944 14 1 0 2.585226 0.871134 0.296278 15 1 0 3.127700 -0.508900 1.275943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9116398 0.8852804 0.7462598 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.3037710291 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.006415 -0.004696 -0.004064 Ang= -1.02 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94731899 A.U. after 17 cycles NFock= 17 Conv=0.73D-08 -V/T= 2.0039 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 0.000117512 -0.000002062 0.000066168 2 15 -0.000174048 0.000312403 -0.000149279 3 1 0.000131302 -0.000137649 0.000083183 4 1 0.000003766 -0.000057840 -0.000034283 5 15 -0.000175823 -0.000102080 0.000065502 6 1 0.000137400 -0.000073800 -0.000097245 7 1 0.000071554 0.000043065 -0.000042622 8 17 0.000083051 0.000101079 0.000138956 9 17 -0.000142473 -0.000014101 -0.000033361 10 6 -0.000106663 -0.000159306 -0.000081471 11 1 0.000011796 0.000111000 0.000031180 12 1 0.000046476 0.000062707 0.000085274 13 6 0.000024391 -0.000156594 0.000090139 14 1 0.000015777 0.000052937 -0.000047430 15 1 -0.000044018 0.000020240 -0.000074713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312403 RMS 0.000103161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171399 RMS 0.000064780 Search for a local minimum. Step number 26 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 21 22 23 24 25 26 DE= -1.54D-05 DEPred=-1.27D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 4.0363D+00 1.7316D-01 Trust test= 1.22D+00 RLast= 5.77D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00388 0.00625 0.01481 0.02134 Eigenvalues --- 0.03502 0.04127 0.04659 0.04955 0.05108 Eigenvalues --- 0.05313 0.06000 0.06654 0.06844 0.07565 Eigenvalues --- 0.08239 0.08938 0.09821 0.09995 0.10317 Eigenvalues --- 0.11079 0.12139 0.12758 0.13477 0.13772 Eigenvalues --- 0.14447 0.15661 0.15873 0.18010 0.18691 Eigenvalues --- 0.24318 0.25243 0.25562 0.25631 0.25745 Eigenvalues --- 0.36847 0.37238 0.37267 0.37313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.37127495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49063 -0.75137 0.18174 0.15847 -0.07947 Iteration 1 RMS(Cart)= 0.00590281 RMS(Int)= 0.00002213 Iteration 2 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27807 -0.00011 -0.00173 -0.00182 -0.00355 4.27452 R2 4.26327 0.00017 0.00489 0.00186 0.00675 4.27003 R3 4.21189 -0.00013 0.00004 -0.00092 -0.00088 4.21101 R4 4.20419 -0.00015 0.00053 -0.00137 -0.00084 4.20336 R5 2.68690 0.00006 -0.00040 0.00009 -0.00030 2.68659 R6 2.68654 0.00000 -0.00031 -0.00019 -0.00050 2.68603 R7 3.63013 0.00002 -0.00074 0.00065 -0.00009 3.63004 R8 2.68491 0.00006 0.00043 0.00023 0.00066 2.68557 R9 2.68586 0.00005 0.00008 0.00022 0.00030 2.68616 R10 3.62808 0.00005 -0.00020 0.00054 0.00035 3.62842 R11 2.06935 0.00003 0.00001 0.00004 0.00005 2.06941 R12 2.06527 0.00001 0.00009 -0.00005 0.00004 2.06531 R13 2.93107 0.00007 0.00001 0.00007 0.00008 2.93115 R14 2.06928 -0.00001 -0.00014 -0.00003 -0.00017 2.06912 R15 2.06548 -0.00004 0.00012 -0.00018 -0.00005 2.06543 A1 1.73793 0.00003 -0.00178 -0.00028 -0.00206 1.73586 A2 1.73233 -0.00012 -0.00128 -0.00050 -0.00178 1.73055 A3 1.72909 0.00002 0.00070 -0.00003 0.00068 1.72976 A4 1.69135 0.00016 0.00238 0.00155 0.00392 1.69527 A5 1.75637 -0.00001 0.00097 0.00054 0.00151 1.75788 A6 2.65390 -0.00005 -0.00162 -0.00112 -0.00276 2.65114 A7 2.25066 0.00003 -0.00336 -0.00127 -0.00461 2.24605 A8 2.09222 0.00000 0.00096 -0.00004 0.00091 2.09313 A9 1.68099 -0.00001 0.00196 0.00109 0.00305 1.68403 A10 1.79794 0.00003 0.00066 0.00051 0.00117 1.79911 A11 1.76936 -0.00011 -0.00035 -0.00034 -0.00065 1.76870 A12 1.76733 0.00001 0.00144 0.00062 0.00205 1.76938 A13 2.22728 0.00011 0.00412 0.00333 0.00745 2.23473 A14 2.11074 -0.00009 -0.00294 -0.00242 -0.00536 2.10538 A15 1.67909 -0.00002 0.00080 -0.00032 0.00047 1.67956 A16 1.80538 -0.00006 -0.00094 -0.00107 -0.00199 1.80339 A17 1.76646 0.00001 0.00075 0.00029 0.00100 1.76745 A18 1.76852 0.00007 -0.00240 0.00032 -0.00210 1.76642 A19 1.85205 -0.00011 0.00000 -0.00062 -0.00062 1.85143 A20 1.91318 -0.00005 0.00002 -0.00009 -0.00008 1.91310 A21 1.96089 0.00007 0.00076 -0.00023 0.00052 1.96141 A22 1.89556 -0.00001 -0.00009 -0.00021 -0.00030 1.89526 A23 1.92577 0.00004 -0.00031 0.00011 -0.00020 1.92557 A24 1.91457 0.00005 -0.00040 0.00099 0.00060 1.91517 A25 1.96335 -0.00003 -0.00067 -0.00007 -0.00074 1.96261 A26 1.84868 -0.00003 0.00165 -0.00074 0.00091 1.84959 A27 1.91347 -0.00001 -0.00020 0.00008 -0.00013 1.91334 A28 1.92517 0.00002 0.00016 -0.00042 -0.00026 1.92490 A29 1.91520 0.00005 -0.00081 0.00085 0.00004 1.91524 A30 1.89600 0.00000 -0.00002 0.00025 0.00022 1.89622 D1 2.10830 -0.00015 -0.00174 -0.00214 -0.00389 2.10441 D2 -1.67951 -0.00001 -0.00492 -0.00355 -0.00848 -1.68799 D3 0.18564 -0.00001 -0.00171 -0.00213 -0.00383 0.18181 D4 -2.45245 0.00000 0.00012 -0.00069 -0.00058 -2.45303 D5 0.04292 0.00014 -0.00307 -0.00210 -0.00517 0.03775 D6 1.90808 0.00014 0.00015 -0.00068 -0.00053 1.90755 D7 0.31937 -0.00015 -0.00254 -0.00263 -0.00518 0.31419 D8 2.81474 -0.00001 -0.00572 -0.00404 -0.00977 2.80497 D9 -1.60329 -0.00001 -0.00251 -0.00262 -0.00512 -1.60841 D10 2.11985 0.00003 0.00456 0.00343 0.00800 2.12786 D11 -1.65873 -0.00006 0.00458 0.00260 0.00718 -1.65155 D12 0.21207 -0.00001 0.00134 0.00205 0.00338 0.21545 D13 0.36326 0.00011 0.00568 0.00369 0.00939 0.37265 D14 2.86786 0.00002 0.00571 0.00286 0.00857 2.87643 D15 -1.54452 0.00007 0.00247 0.00230 0.00477 -1.53975 D16 -2.39697 0.00006 0.00510 0.00345 0.00856 -2.38842 D17 0.10763 -0.00004 0.00512 0.00262 0.00773 0.11536 D18 1.97844 0.00002 0.00188 0.00206 0.00393 1.98236 D19 1.42728 0.00003 0.00145 0.00128 0.00273 1.43001 D20 -2.81209 -0.00007 0.00136 0.00064 0.00200 -2.81009 D21 -0.67865 0.00001 0.00139 0.00168 0.00307 -0.67558 D22 -0.87431 0.00003 0.00441 0.00235 0.00676 -0.86755 D23 1.16951 -0.00006 0.00431 0.00171 0.00603 1.17554 D24 -2.98024 0.00001 0.00434 0.00276 0.00710 -2.97314 D25 -2.72294 0.00002 0.00341 0.00173 0.00515 -2.71779 D26 -0.67913 -0.00007 0.00332 0.00110 0.00442 -0.67470 D27 1.45431 0.00001 0.00335 0.00214 0.00550 1.45980 D28 -0.70068 0.00008 0.00001 -0.00146 -0.00145 -0.70213 D29 1.40375 0.00006 0.00088 -0.00249 -0.00161 1.40214 D30 -2.83681 0.00003 0.00165 -0.00256 -0.00091 -2.83771 D31 -2.97567 -0.00004 -0.00489 -0.00499 -0.00987 -2.98554 D32 -0.87124 -0.00006 -0.00402 -0.00601 -0.01003 -0.88127 D33 1.17139 -0.00008 -0.00325 -0.00608 -0.00933 1.16206 D34 1.45149 0.00000 -0.00347 -0.00403 -0.00749 1.44401 D35 -2.72727 -0.00002 -0.00259 -0.00505 -0.00765 -2.73491 D36 -0.68463 -0.00004 -0.00183 -0.00512 -0.00695 -0.69158 D37 0.98486 -0.00005 -0.00155 -0.00047 -0.00201 0.98285 D38 -1.07496 0.00000 -0.00329 0.00078 -0.00251 -1.07747 D39 3.12001 -0.00004 -0.00285 0.00020 -0.00265 3.11736 D40 -1.07803 0.00002 -0.00184 0.00040 -0.00144 -1.07946 D41 -3.13785 0.00007 -0.00358 0.00164 -0.00193 -3.13978 D42 1.05712 0.00003 -0.00314 0.00106 -0.00208 1.05505 D43 3.11750 -0.00003 -0.00129 -0.00004 -0.00132 3.11618 D44 1.05768 0.00002 -0.00303 0.00121 -0.00182 1.05586 D45 -1.03053 -0.00002 -0.00259 0.00062 -0.00196 -1.03249 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.023555 0.001800 NO RMS Displacement 0.005903 0.001200 NO Predicted change in Energy=-3.624269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.157756 0.355959 -0.242524 2 15 0 -0.505319 0.026969 1.894912 3 1 0 0.021007 0.596738 3.086352 4 1 0 -1.886737 -0.124164 2.193556 5 15 0 0.693454 -1.768245 -0.796219 6 1 0 0.163658 -2.558163 -1.852149 7 1 0 2.032537 -2.230961 -0.680960 8 17 0 -1.839388 0.403942 -1.229822 9 17 0 2.177323 1.205099 0.142066 10 6 0 0.113805 -1.785848 2.037659 11 1 0 1.184250 -1.724129 2.260247 12 1 0 -0.387918 -2.280121 2.873379 13 6 0 -0.119850 -2.594070 0.734551 14 1 0 -1.190174 -2.653824 0.511602 15 1 0 0.269249 -3.608365 0.854567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.261976 0.000000 3 H 3.340373 1.421683 0.000000 4 H 3.216358 1.421388 2.226268 0.000000 5 P 2.259600 3.449933 4.595616 4.277749 0.000000 6 H 3.329119 4.601185 5.861957 5.147446 1.421141 7 H 3.224777 4.263107 5.121989 5.297372 1.421455 8 Cl 2.228372 3.418452 4.703998 3.464196 3.364773 9 Cl 2.224320 3.414239 3.699814 4.742587 3.452973 10 C 3.128659 1.920937 2.604820 2.605315 2.892605 11 H 3.412377 2.460581 2.724336 3.463422 3.095935 12 H 4.117710 2.508754 2.913571 2.712336 3.859706 13 C 3.120002 2.892209 3.966367 3.369127 1.920080 14 H 3.382959 3.093416 4.320005 3.116624 2.458190 15 H 4.114839 3.859784 4.767114 4.310548 2.508204 6 7 8 9 10 6 H 0.000000 7 H 2.229676 0.000000 8 Cl 3.629538 4.715482 0.000000 9 Cl 4.711039 3.536219 4.319479 0.000000 10 C 3.966051 3.357164 4.391648 4.098432 0.000000 11 H 4.318452 3.102768 5.084452 3.748769 1.095083 12 H 4.765728 4.300506 5.113435 5.117353 1.092914 13 C 2.602438 2.601594 3.975380 4.479033 1.551099 14 H 2.725680 3.462208 3.578263 5.134967 2.186914 15 H 2.905234 2.713719 4.988951 5.226648 2.178402 11 12 13 14 15 11 H 0.000000 12 H 1.776730 0.000000 13 C 2.187516 2.178305 0.000000 14 H 3.091922 2.522153 1.094929 0.000000 15 H 2.522600 2.504337 1.092976 1.777270 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 -0.711260 0.192331 -0.012303 2 15 0 0.643606 -0.495098 -1.688106 3 1 0 0.490709 -1.613397 -2.552521 4 1 0 1.292994 0.462914 -2.513244 5 15 0 0.744824 0.080492 1.711966 6 1 0 1.144972 1.124365 2.589380 7 1 0 0.809056 -1.079104 2.531568 8 17 0 -0.587425 2.393491 -0.336653 9 17 0 -1.865825 -1.683234 0.298881 10 6 0 2.093278 -1.077219 -0.570257 11 1 0 1.824987 -2.080787 -0.223733 12 1 0 3.008764 -1.146495 -1.163170 13 6 0 2.322636 -0.133087 0.638840 14 1 0 2.589044 0.870582 0.291646 15 1 0 3.138055 -0.516812 1.257261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9117101 0.8843218 0.7455247 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.0653338033 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003228 -0.002361 0.000372 Ang= -0.46 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94732325 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0039 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 0.000149987 -0.000155830 0.000073527 2 15 -0.000034221 0.000323241 -0.000141726 3 1 0.000079608 -0.000110441 0.000089401 4 1 -0.000033084 -0.000092068 -0.000002731 5 15 -0.000197366 0.000021502 0.000088157 6 1 0.000092093 -0.000076958 -0.000048378 7 1 0.000079273 0.000041797 -0.000048669 8 17 0.000039167 0.000055379 0.000075017 9 17 -0.000105663 -0.000007721 -0.000006283 10 6 -0.000074228 -0.000155833 -0.000096666 11 1 0.000013257 0.000104847 0.000026904 12 1 0.000027647 0.000047715 0.000046278 13 6 0.000026382 -0.000047009 0.000111706 14 1 -0.000017574 0.000037807 -0.000109129 15 1 -0.000045278 0.000013571 -0.000057409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323241 RMS 0.000094355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125110 RMS 0.000048960 Search for a local minimum. Step number 27 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 21 22 23 24 25 26 27 DE= -4.26D-06 DEPred=-3.62D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 4.0363D+00 1.2313D-01 Trust test= 1.17D+00 RLast= 4.10D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00356 0.00613 0.01408 0.02126 Eigenvalues --- 0.03308 0.03566 0.04180 0.04912 0.05156 Eigenvalues --- 0.05465 0.05790 0.06707 0.06889 0.07616 Eigenvalues --- 0.08188 0.08731 0.09689 0.09895 0.10234 Eigenvalues --- 0.11381 0.12234 0.13037 0.13400 0.13782 Eigenvalues --- 0.14633 0.15334 0.15767 0.18034 0.18767 Eigenvalues --- 0.24256 0.25214 0.25586 0.25639 0.25705 Eigenvalues --- 0.36858 0.37228 0.37297 0.37336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.72985898D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08424 -1.11504 -0.52435 0.58082 -0.02567 Iteration 1 RMS(Cart)= 0.00414593 RMS(Int)= 0.00001502 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27452 -0.00011 -0.00278 -0.00076 -0.00354 4.27098 R2 4.27003 0.00000 0.00407 0.00031 0.00438 4.27440 R3 4.21101 -0.00006 -0.00091 0.00012 -0.00080 4.21022 R4 4.20336 -0.00011 -0.00135 -0.00004 -0.00139 4.20197 R5 2.68659 0.00006 0.00001 0.00008 0.00009 2.68668 R6 2.68603 0.00004 -0.00034 0.00017 -0.00017 2.68587 R7 3.63004 -0.00001 0.00044 -0.00020 0.00024 3.63029 R8 2.68557 0.00005 0.00047 0.00020 0.00068 2.68624 R9 2.68616 0.00006 0.00026 0.00021 0.00047 2.68664 R10 3.62842 -0.00002 0.00048 -0.00077 -0.00029 3.62813 R11 2.06941 0.00003 0.00006 0.00015 0.00020 2.06961 R12 2.06531 0.00000 0.00003 -0.00003 -0.00001 2.06530 R13 2.93115 0.00003 0.00017 -0.00044 -0.00027 2.93088 R14 2.06912 0.00003 -0.00015 0.00020 0.00005 2.06916 R15 2.06543 -0.00003 -0.00017 0.00004 -0.00013 2.06529 A1 1.73586 0.00007 -0.00067 0.00012 -0.00054 1.73533 A2 1.73055 -0.00008 -0.00236 -0.00021 -0.00258 1.72797 A3 1.72976 0.00000 0.00083 -0.00031 0.00051 1.73027 A4 1.69527 0.00008 0.00278 0.00077 0.00354 1.69881 A5 1.75788 0.00001 0.00140 0.00008 0.00149 1.75937 A6 2.65114 -0.00002 -0.00186 -0.00029 -0.00216 2.64898 A7 2.24605 0.00006 -0.00182 0.00092 -0.00088 2.24517 A8 2.09313 0.00001 0.00040 -0.00059 -0.00015 2.09298 A9 1.68403 -0.00005 0.00133 -0.00042 0.00090 1.68493 A10 1.79911 0.00001 0.00120 0.00016 0.00140 1.80051 A11 1.76870 -0.00005 -0.00176 -0.00035 -0.00215 1.76655 A12 1.76938 -0.00003 0.00065 -0.00009 0.00057 1.76995 A13 2.23473 0.00010 0.00516 0.00177 0.00694 2.24166 A14 2.10538 -0.00007 -0.00413 -0.00101 -0.00513 2.10025 A15 1.67956 -0.00003 0.00037 -0.00050 -0.00013 1.67943 A16 1.80339 -0.00005 -0.00169 -0.00047 -0.00215 1.80124 A17 1.76745 -0.00001 0.00095 -0.00020 0.00075 1.76820 A18 1.76642 0.00008 -0.00041 0.00021 -0.00020 1.76623 A19 1.85143 -0.00009 -0.00164 0.00005 -0.00160 1.84983 A20 1.91310 -0.00005 -0.00031 -0.00007 -0.00038 1.91273 A21 1.96141 0.00006 0.00116 -0.00026 0.00091 1.96232 A22 1.89526 0.00000 -0.00045 0.00020 -0.00025 1.89501 A23 1.92557 0.00004 -0.00011 0.00037 0.00027 1.92584 A24 1.91517 0.00003 0.00120 -0.00027 0.00093 1.91610 A25 1.96261 -0.00001 -0.00060 -0.00031 -0.00090 1.96171 A26 1.84959 -0.00006 0.00018 -0.00058 -0.00040 1.84919 A27 1.91334 -0.00001 -0.00008 0.00017 0.00009 1.91343 A28 1.92490 0.00006 -0.00033 0.00079 0.00046 1.92536 A29 1.91524 0.00003 0.00064 -0.00010 0.00054 1.91578 A30 1.89622 0.00000 0.00018 0.00002 0.00021 1.89643 D1 2.10441 -0.00010 -0.00395 -0.00027 -0.00420 2.10021 D2 -1.68799 0.00004 -0.00370 0.00074 -0.00296 -1.69095 D3 0.18181 -0.00002 -0.00194 0.00020 -0.00175 0.18006 D4 -2.45303 -0.00003 -0.00168 0.00051 -0.00115 -2.45419 D5 0.03775 0.00012 -0.00142 0.00152 0.00009 0.03784 D6 1.90755 0.00006 0.00033 0.00097 0.00130 1.90885 D7 0.31419 -0.00013 -0.00544 -0.00031 -0.00574 0.30845 D8 2.80497 0.00002 -0.00519 0.00070 -0.00449 2.80048 D9 -1.60841 -0.00004 -0.00343 0.00015 -0.00329 -1.61170 D10 2.12786 0.00000 0.00488 0.00039 0.00528 2.13313 D11 -1.65155 -0.00006 0.00267 0.00078 0.00345 -1.64810 D12 0.21545 0.00000 0.00123 0.00040 0.00163 0.21708 D13 0.37265 0.00006 0.00689 0.00044 0.00733 0.37998 D14 2.87643 0.00000 0.00468 0.00082 0.00550 2.88193 D15 -1.53975 0.00006 0.00324 0.00044 0.00368 -1.53607 D16 -2.38842 0.00002 0.00588 0.00012 0.00599 -2.38242 D17 0.11536 -0.00004 0.00367 0.00050 0.00417 0.11953 D18 1.98236 0.00002 0.00223 0.00012 0.00235 1.98471 D19 1.43001 0.00004 0.00135 -0.00063 0.00072 1.43073 D20 -2.81009 -0.00003 -0.00023 -0.00041 -0.00063 -2.81072 D21 -0.67558 0.00002 0.00188 -0.00097 0.00091 -0.67467 D22 -0.86755 0.00001 0.00339 -0.00135 0.00204 -0.86550 D23 1.17554 -0.00006 0.00181 -0.00112 0.00069 1.17623 D24 -2.97314 -0.00001 0.00392 -0.00169 0.00223 -2.97091 D25 -2.71779 0.00003 0.00240 -0.00141 0.00099 -2.71680 D26 -0.67470 -0.00004 0.00082 -0.00118 -0.00036 -0.67507 D27 1.45980 0.00001 0.00293 -0.00175 0.00118 1.46098 D28 -0.70213 0.00005 0.00054 -0.00110 -0.00055 -0.70268 D29 1.40214 0.00007 -0.00008 -0.00068 -0.00076 1.40138 D30 -2.83771 0.00002 0.00019 -0.00088 -0.00069 -2.83840 D31 -2.98554 -0.00005 -0.00541 -0.00275 -0.00815 -2.99370 D32 -0.88127 -0.00003 -0.00603 -0.00233 -0.00837 -0.88964 D33 1.16206 -0.00007 -0.00576 -0.00253 -0.00829 1.15376 D34 1.44401 -0.00002 -0.00378 -0.00226 -0.00603 1.43797 D35 -2.73491 0.00000 -0.00440 -0.00184 -0.00625 -2.74116 D36 -0.69158 -0.00004 -0.00413 -0.00204 -0.00617 -0.69775 D37 0.98285 -0.00002 -0.00209 0.00167 -0.00043 0.98242 D38 -1.07747 0.00003 -0.00172 0.00206 0.00034 -1.07713 D39 3.11736 -0.00002 -0.00214 0.00160 -0.00054 3.11682 D40 -1.07946 0.00003 -0.00069 0.00152 0.00083 -1.07864 D41 -3.13978 0.00008 -0.00032 0.00192 0.00159 -3.13819 D42 1.05505 0.00003 -0.00075 0.00146 0.00071 1.05576 D43 3.11618 -0.00002 -0.00084 0.00121 0.00038 3.11656 D44 1.05586 0.00003 -0.00046 0.00161 0.00115 1.05701 D45 -1.03249 -0.00002 -0.00089 0.00115 0.00026 -1.03223 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.017607 0.001800 NO RMS Displacement 0.004146 0.001200 NO Predicted change in Energy=-2.174360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.156733 0.356338 -0.242559 2 15 0 -0.504198 0.027139 1.893528 3 1 0 0.026526 0.594128 3.084397 4 1 0 -1.885597 -0.121003 2.193335 5 15 0 0.693247 -1.770125 -0.796253 6 1 0 0.172975 -2.566298 -1.852703 7 1 0 2.034034 -2.227159 -0.675176 8 17 0 -1.843541 0.409311 -1.222282 9 17 0 2.174362 1.209265 0.139563 10 6 0 0.112336 -1.786698 2.036250 11 1 0 1.182873 -1.724781 2.258875 12 1 0 -0.389323 -2.279510 2.872866 13 6 0 -0.121595 -2.595522 0.733735 14 1 0 -1.191782 -2.654203 0.509719 15 1 0 0.266603 -3.610067 0.853922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.260105 0.000000 3 H 3.337983 1.421729 0.000000 4 H 3.214428 1.421299 2.227469 0.000000 5 P 2.261917 3.449487 4.592783 4.278747 0.000000 6 H 3.336859 4.606379 5.863846 5.156318 1.421499 7 H 3.222711 4.257079 5.111177 5.294124 1.421706 8 Cl 2.227950 3.412941 4.698807 3.456796 3.371459 9 Cl 2.223584 3.412991 3.696436 4.740344 3.456330 10 C 3.128505 1.921065 2.602750 2.605946 2.891506 11 H 3.411919 2.459453 2.719552 3.462933 3.094446 12 H 4.117250 2.508571 2.911267 2.712886 3.859257 13 C 3.121553 2.893070 3.965024 3.371258 1.919925 14 H 3.383455 3.094720 4.320289 3.119783 2.457740 15 H 4.116639 3.860594 4.765282 4.312721 2.508085 6 7 8 9 10 6 H 0.000000 7 H 2.228256 0.000000 8 Cl 3.649386 4.720793 0.000000 9 Cl 4.714822 3.534473 4.317186 0.000000 10 C 3.966789 3.352426 4.389299 4.101850 0.000000 11 H 4.316610 3.096048 5.082517 3.752754 1.095191 12 H 4.767539 4.296976 5.110259 5.120057 1.092910 13 C 2.603323 2.601434 3.977452 4.483399 1.550956 14 H 2.729712 3.462979 3.579068 5.137541 2.187141 15 H 2.902420 2.715582 4.991867 5.232191 2.178617 11 12 13 14 15 11 H 0.000000 12 H 1.776657 0.000000 13 C 2.187665 2.178858 0.000000 14 H 3.092306 2.523648 1.094955 0.000000 15 H 2.523440 2.505346 1.092907 1.777369 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 -0.710559 0.193774 -0.006590 2 15 0 0.634124 -0.483983 -1.691982 3 1 0 0.475980 -1.598483 -2.560425 4 1 0 1.279283 0.478596 -2.514966 5 15 0 0.755149 0.065079 1.711376 6 1 0 1.163876 1.093774 2.603222 7 1 0 0.818024 -1.105727 2.515433 8 17 0 -0.584477 2.395431 -0.323716 9 17 0 -1.870895 -1.679039 0.294278 10 6 0 2.089567 -1.075369 -0.586343 11 1 0 1.820849 -2.081222 -0.246499 12 1 0 3.001197 -1.142241 -1.185435 13 6 0 2.327233 -0.141275 0.628748 14 1 0 2.592477 0.865092 0.288458 15 1 0 3.145381 -0.530689 1.239842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9120381 0.8836895 0.7454699 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.0439014391 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003255 -0.002128 0.001169 Ang= -0.47 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94732554 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0039 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 0.000072146 -0.000182101 0.000022309 2 15 0.000025395 0.000197397 -0.000005882 3 1 -0.000002016 -0.000039128 0.000032013 4 1 -0.000017473 -0.000058765 0.000017718 5 15 -0.000082773 0.000098292 -0.000068045 6 1 0.000043589 -0.000028613 0.000002631 7 1 0.000025002 0.000031255 0.000017232 8 17 -0.000000590 0.000008553 -0.000001359 9 17 -0.000002235 0.000003466 0.000012668 10 6 -0.000016266 -0.000067779 -0.000019223 11 1 -0.000018284 0.000000134 -0.000009866 12 1 0.000002286 0.000000994 0.000004357 13 6 0.000016675 0.000028663 0.000046826 14 1 -0.000014871 0.000016626 -0.000043243 15 1 -0.000030584 -0.000008994 -0.000008138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197397 RMS 0.000052406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104076 RMS 0.000024759 Search for a local minimum. Step number 28 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 21 22 23 24 25 26 27 28 DE= -2.29D-06 DEPred=-2.17D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 4.0363D+00 8.4385D-02 Trust test= 1.05D+00 RLast= 2.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00322 0.00626 0.01464 0.02136 Eigenvalues --- 0.02477 0.03502 0.04198 0.04903 0.05159 Eigenvalues --- 0.05454 0.05836 0.06713 0.07141 0.07613 Eigenvalues --- 0.08138 0.08420 0.09702 0.09886 0.10335 Eigenvalues --- 0.11274 0.12297 0.12855 0.13422 0.13805 Eigenvalues --- 0.14615 0.15313 0.15792 0.18195 0.18766 Eigenvalues --- 0.23868 0.25149 0.25586 0.25639 0.25677 Eigenvalues --- 0.36859 0.37241 0.37281 0.37313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.01620073D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40167 -0.38634 -0.18725 0.37969 -0.20777 Iteration 1 RMS(Cart)= 0.00196544 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27098 -0.00001 -0.00080 0.00013 -0.00067 4.27031 R2 4.27440 -0.00010 0.00059 -0.00028 0.00031 4.27472 R3 4.21022 0.00001 -0.00036 0.00022 -0.00014 4.21007 R4 4.20197 -0.00001 -0.00072 0.00018 -0.00054 4.20143 R5 2.68668 0.00001 0.00012 -0.00009 0.00004 2.68671 R6 2.68587 0.00003 0.00003 0.00003 0.00006 2.68592 R7 3.63029 0.00002 0.00031 0.00012 0.00043 3.63071 R8 2.68624 0.00000 0.00016 0.00000 0.00016 2.68641 R9 2.68664 0.00001 0.00018 -0.00001 0.00016 2.68680 R10 3.62813 0.00002 -0.00015 0.00024 0.00009 3.62822 R11 2.06961 -0.00001 0.00008 -0.00008 0.00000 2.06961 R12 2.06530 0.00000 -0.00003 0.00003 -0.00001 2.06529 R13 2.93088 0.00000 -0.00012 0.00001 -0.00011 2.93077 R14 2.06916 0.00002 0.00006 0.00001 0.00006 2.06923 R15 2.06529 0.00000 -0.00008 0.00005 -0.00003 2.06526 A1 1.73533 0.00008 0.00000 0.00036 0.00036 1.73569 A2 1.72797 -0.00001 -0.00042 -0.00005 -0.00047 1.72749 A3 1.73027 -0.00001 0.00005 -0.00006 -0.00001 1.73026 A4 1.69881 -0.00001 0.00081 0.00011 0.00092 1.69973 A5 1.75937 0.00000 0.00043 0.00015 0.00058 1.75995 A6 2.64898 0.00000 -0.00070 -0.00022 -0.00091 2.64807 A7 2.24517 0.00004 -0.00035 -0.00002 -0.00038 2.24479 A8 2.09298 0.00002 0.00041 0.00027 0.00067 2.09365 A9 1.68493 -0.00006 0.00012 -0.00028 -0.00017 1.68477 A10 1.80051 -0.00002 0.00026 -0.00003 0.00022 1.80073 A11 1.76655 0.00002 -0.00079 0.00023 -0.00055 1.76600 A12 1.76995 -0.00002 0.00015 -0.00032 -0.00017 1.76978 A13 2.24166 0.00005 0.00184 0.00106 0.00290 2.24456 A14 2.10025 -0.00004 -0.00143 -0.00088 -0.00232 2.09794 A15 1.67943 -0.00004 -0.00018 -0.00035 -0.00052 1.67891 A16 1.80124 -0.00001 -0.00063 0.00001 -0.00062 1.80062 A17 1.76820 0.00001 0.00017 0.00011 0.00029 1.76849 A18 1.76623 0.00003 0.00040 -0.00009 0.00032 1.76654 A19 1.84983 0.00000 -0.00050 0.00006 -0.00044 1.84940 A20 1.91273 -0.00002 -0.00014 0.00007 -0.00008 1.91265 A21 1.96232 0.00002 0.00008 0.00009 0.00017 1.96248 A22 1.89501 0.00000 -0.00009 0.00006 -0.00003 1.89498 A23 1.92584 -0.00002 0.00021 -0.00026 -0.00006 1.92578 A24 1.91610 0.00001 0.00040 -0.00001 0.00040 1.91650 A25 1.96171 0.00002 -0.00023 0.00003 -0.00021 1.96151 A26 1.84919 -0.00003 -0.00061 0.00011 -0.00050 1.84869 A27 1.91343 0.00000 0.00011 0.00015 0.00026 1.91369 A28 1.92536 0.00002 0.00021 -0.00007 0.00014 1.92550 A29 1.91578 -0.00002 0.00039 -0.00008 0.00030 1.91608 A30 1.89643 0.00000 0.00012 -0.00014 -0.00002 1.89642 D1 2.10021 -0.00003 -0.00200 -0.00042 -0.00242 2.09778 D2 -1.69095 0.00004 -0.00128 0.00003 -0.00126 -1.69221 D3 0.18006 -0.00002 -0.00091 -0.00046 -0.00137 0.17868 D4 -2.45419 -0.00002 -0.00125 -0.00025 -0.00150 -2.45569 D5 0.03784 0.00005 -0.00053 0.00019 -0.00033 0.03750 D6 1.90885 -0.00002 -0.00016 -0.00029 -0.00045 1.90840 D7 0.30845 -0.00004 -0.00246 -0.00063 -0.00310 0.30536 D8 2.80048 0.00003 -0.00174 -0.00019 -0.00193 2.79855 D9 -1.61170 -0.00003 -0.00137 -0.00067 -0.00204 -1.61374 D10 2.13313 0.00000 0.00181 0.00074 0.00255 2.13569 D11 -1.64810 0.00000 0.00104 0.00106 0.00210 -1.64600 D12 0.21708 0.00001 0.00099 0.00048 0.00146 0.21855 D13 0.37998 0.00000 0.00209 0.00071 0.00280 0.38278 D14 2.88193 0.00000 0.00132 0.00103 0.00235 2.88428 D15 -1.53607 0.00001 0.00127 0.00045 0.00172 -1.53435 D16 -2.38242 0.00000 0.00195 0.00079 0.00274 -2.37968 D17 0.11953 0.00001 0.00118 0.00110 0.00229 0.12181 D18 1.98471 0.00001 0.00113 0.00052 0.00165 1.98637 D19 1.43073 0.00002 0.00047 0.00004 0.00050 1.43123 D20 -2.81072 0.00001 0.00002 0.00017 0.00019 -2.81053 D21 -0.67467 0.00003 0.00049 0.00027 0.00076 -0.67391 D22 -0.86550 -0.00001 0.00106 0.00009 0.00115 -0.86435 D23 1.17623 -0.00002 0.00061 0.00022 0.00083 1.17706 D24 -2.97091 0.00000 0.00108 0.00032 0.00141 -2.96950 D25 -2.71680 0.00001 0.00097 0.00015 0.00111 -2.71569 D26 -0.67507 0.00000 0.00052 0.00028 0.00080 -0.67427 D27 1.46098 0.00002 0.00099 0.00038 0.00137 1.46235 D28 -0.70268 0.00001 -0.00078 -0.00042 -0.00120 -0.70388 D29 1.40138 0.00003 -0.00106 -0.00041 -0.00147 1.39990 D30 -2.83840 0.00001 -0.00120 -0.00044 -0.00164 -2.84004 D31 -2.99370 -0.00004 -0.00275 -0.00146 -0.00421 -2.99790 D32 -0.88964 -0.00001 -0.00303 -0.00145 -0.00448 -0.89412 D33 1.15376 -0.00003 -0.00316 -0.00148 -0.00464 1.14912 D34 1.43797 -0.00003 -0.00224 -0.00147 -0.00372 1.43426 D35 -2.74116 -0.00001 -0.00252 -0.00147 -0.00399 -2.74514 D36 -0.69775 -0.00003 -0.00265 -0.00150 -0.00415 -0.70190 D37 0.98242 0.00000 0.00019 0.00026 0.00044 0.98287 D38 -1.07713 0.00001 0.00097 0.00015 0.00111 -1.07602 D39 3.11682 0.00001 0.00044 0.00042 0.00086 3.11767 D40 -1.07864 0.00000 0.00062 0.00030 0.00093 -1.07771 D41 -3.13819 0.00001 0.00140 0.00019 0.00159 -3.13660 D42 1.05576 0.00001 0.00088 0.00046 0.00134 1.05709 D43 3.11656 0.00000 0.00035 0.00040 0.00075 3.11731 D44 1.05701 0.00001 0.00113 0.00029 0.00142 1.05843 D45 -1.03223 0.00001 0.00060 0.00056 0.00116 -1.03107 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008900 0.001800 NO RMS Displacement 0.001965 0.001200 NO Predicted change in Energy=-5.241436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.156113 0.355757 -0.242685 2 15 0 -0.503602 0.027394 1.893533 3 1 0 0.029488 0.593445 3.083815 4 1 0 -1.884734 -0.119798 2.195167 5 15 0 0.693589 -1.770650 -0.796332 6 1 0 0.177685 -2.569492 -1.853023 7 1 0 2.035210 -2.224713 -0.672336 8 17 0 -1.845107 0.409183 -1.220277 9 17 0 2.172684 1.211038 0.138101 10 6 0 0.111675 -1.787148 2.035759 11 1 0 1.182283 -1.725601 2.258140 12 1 0 -0.389963 -2.279586 2.872603 13 6 0 -0.122717 -2.595607 0.733173 14 1 0 -1.192855 -2.652656 0.508341 15 1 0 0.263905 -3.610751 0.853239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.259751 0.000000 3 H 3.337383 1.421748 0.000000 4 H 3.214705 1.421328 2.227702 0.000000 5 P 2.262082 3.449870 4.591896 4.280435 0.000000 6 H 3.339273 4.609192 5.865023 5.161629 1.421584 7 H 3.220937 4.254555 5.106232 5.293317 1.421793 8 Cl 2.227875 3.411922 4.698219 3.456392 3.372889 9 Cl 2.223299 3.412486 3.694853 4.739756 3.457072 10 C 3.128150 1.921290 2.602383 2.605977 2.891303 11 H 3.411628 2.459296 2.718207 3.462538 3.093647 12 H 4.116825 2.508714 2.911160 2.712553 3.859297 13 C 3.120993 2.893379 3.964685 3.372204 1.919972 14 H 3.381465 3.094591 4.320226 3.120809 2.457392 15 H 4.116534 3.861007 4.765047 4.313255 2.508322 6 7 8 9 10 6 H 0.000000 7 H 2.227845 0.000000 8 Cl 3.655757 4.721706 0.000000 9 Cl 4.715613 3.532717 4.316342 0.000000 10 C 3.967247 3.350408 4.388011 4.103411 0.000000 11 H 4.315441 3.092619 5.081514 3.754905 1.095191 12 H 4.768418 4.295471 5.108678 5.121436 1.092906 13 C 2.603715 2.601859 3.976350 4.484810 1.550895 14 H 2.731545 3.463747 3.576089 5.137320 2.187215 15 H 2.900949 2.717721 4.990718 5.234931 2.178774 11 12 13 14 15 11 H 0.000000 12 H 1.776632 0.000000 13 C 2.187570 2.179094 0.000000 14 H 3.092331 2.524589 1.094989 0.000000 15 H 2.524075 2.505468 1.092890 1.777372 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 -0.709473 0.196029 -0.005364 2 15 0 0.630642 -0.484874 -1.692650 3 1 0 0.468257 -1.599478 -2.560209 4 1 0 1.277821 0.475461 -2.516720 5 15 0 0.757051 0.060064 1.711562 6 1 0 1.170638 1.083006 2.607909 7 1 0 0.815458 -1.114210 2.511040 8 17 0 -0.576270 2.397229 -0.322227 9 17 0 -1.877481 -1.671975 0.293595 10 6 0 2.086038 -1.080648 -0.588916 11 1 0 1.814781 -2.086005 -0.249622 12 1 0 2.996693 -1.149716 -1.189232 13 6 0 2.327389 -0.148288 0.626703 14 1 0 2.593615 0.858108 0.287155 15 1 0 3.145818 -0.539534 1.236218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9123036 0.8834018 0.7455721 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.0704251920 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000447 -0.000370 0.001743 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94732500 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0039 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 0.000013156 -0.000122526 -0.000006765 2 15 0.000017889 0.000110085 0.000040108 3 1 -0.000018973 -0.000025837 0.000015968 4 1 -0.000004831 -0.000032808 0.000008351 5 15 -0.000020485 0.000073609 -0.000082618 6 1 0.000016492 -0.000004311 0.000012784 7 1 -0.000007577 0.000013717 0.000056091 8 17 -0.000005429 -0.000005619 -0.000007670 9 17 0.000036958 -0.000004717 0.000020916 10 6 0.000012821 0.000000112 -0.000012144 11 1 -0.000007941 -0.000024024 -0.000006750 12 1 -0.000010021 -0.000013506 -0.000015712 13 6 -0.000007716 0.000040229 -0.000015355 14 1 -0.000007789 0.000000959 -0.000013998 15 1 -0.000006553 -0.000005363 0.000006794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122526 RMS 0.000034642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090150 RMS 0.000019491 Search for a local minimum. Step number 29 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 21 22 23 24 25 26 27 28 29 DE= 5.38D-07 DEPred=-5.24D-07 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.51D-02 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00271 0.00591 0.01485 0.01882 Eigenvalues --- 0.02133 0.03517 0.04302 0.04879 0.05179 Eigenvalues --- 0.05344 0.05816 0.06548 0.06843 0.07666 Eigenvalues --- 0.08251 0.08326 0.09675 0.09834 0.10575 Eigenvalues --- 0.10656 0.11814 0.12552 0.13403 0.14004 Eigenvalues --- 0.14571 0.15485 0.15793 0.17906 0.18830 Eigenvalues --- 0.23954 0.25203 0.25566 0.25641 0.25697 Eigenvalues --- 0.36860 0.37236 0.37253 0.37314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.32526791D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11998 -1.13045 -0.38172 0.51413 -0.12194 Iteration 1 RMS(Cart)= 0.00131006 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27031 0.00002 -0.00013 0.00008 -0.00005 4.27026 R2 4.27472 -0.00009 -0.00065 -0.00042 -0.00108 4.27364 R3 4.21007 0.00002 0.00023 -0.00025 -0.00002 4.21005 R4 4.20143 0.00003 -0.00006 0.00006 0.00000 4.20143 R5 2.68671 0.00000 0.00001 0.00000 0.00001 2.68672 R6 2.68592 0.00001 0.00014 -0.00006 0.00008 2.68600 R7 3.63071 0.00001 0.00021 0.00017 0.00037 3.63109 R8 2.68641 -0.00001 0.00006 -0.00004 0.00002 2.68643 R9 2.68680 -0.00001 0.00010 -0.00009 0.00000 2.68680 R10 3.62822 -0.00001 -0.00001 -0.00016 -0.00017 3.62805 R11 2.06961 0.00000 -0.00002 0.00001 -0.00001 2.06960 R12 2.06529 0.00000 0.00000 -0.00002 -0.00002 2.06527 R13 2.93077 -0.00001 -0.00016 0.00012 -0.00004 2.93072 R14 2.06923 0.00001 0.00010 -0.00004 0.00007 2.06929 R15 2.06526 0.00001 0.00003 -0.00002 0.00001 2.06528 A1 1.73569 0.00005 0.00066 0.00033 0.00099 1.73668 A2 1.72749 0.00000 -0.00014 0.00010 -0.00004 1.72745 A3 1.73026 -0.00002 -0.00020 -0.00025 -0.00045 1.72981 A4 1.69973 -0.00002 0.00026 0.00024 0.00050 1.70023 A5 1.75995 -0.00002 0.00025 -0.00050 -0.00025 1.75969 A6 2.64807 0.00002 -0.00032 0.00023 -0.00010 2.64798 A7 2.24479 0.00003 0.00059 0.00041 0.00099 2.24578 A8 2.09365 0.00001 0.00012 -0.00007 0.00004 2.09368 A9 1.68477 -0.00006 -0.00067 -0.00033 -0.00100 1.68377 A10 1.80073 -0.00002 0.00001 0.00002 0.00003 1.80076 A11 1.76600 0.00003 0.00000 -0.00026 -0.00025 1.76575 A12 1.76978 0.00000 -0.00057 0.00000 -0.00057 1.76920 A13 2.24456 0.00003 0.00178 0.00047 0.00225 2.24681 A14 2.09794 -0.00002 -0.00136 -0.00046 -0.00183 2.09611 A15 1.67891 -0.00003 -0.00067 -0.00018 -0.00085 1.67806 A16 1.80062 0.00001 -0.00019 0.00021 0.00001 1.80064 A17 1.76849 0.00000 0.00002 0.00006 0.00008 1.76857 A18 1.76654 -0.00001 0.00034 -0.00029 0.00004 1.76659 A19 1.84940 0.00001 -0.00006 0.00010 0.00003 1.84943 A20 1.91265 -0.00001 0.00001 -0.00003 -0.00002 1.91263 A21 1.96248 0.00002 -0.00004 0.00013 0.00010 1.96258 A22 1.89498 0.00000 0.00011 -0.00009 0.00002 1.89500 A23 1.92578 -0.00002 -0.00008 -0.00003 -0.00011 1.92567 A24 1.91650 -0.00001 0.00006 -0.00008 -0.00002 1.91648 A25 1.96151 0.00001 -0.00005 0.00001 -0.00004 1.96147 A26 1.84869 0.00000 -0.00041 0.00012 -0.00029 1.84840 A27 1.91369 0.00000 0.00027 -0.00007 0.00020 1.91389 A28 1.92550 0.00001 0.00024 -0.00004 0.00020 1.92571 A29 1.91608 -0.00002 0.00007 -0.00009 -0.00003 1.91606 A30 1.89642 0.00000 -0.00012 0.00007 -0.00005 1.89637 D1 2.09778 -0.00002 -0.00076 -0.00077 -0.00153 2.09625 D2 -1.69221 0.00003 0.00066 -0.00006 0.00060 -1.69161 D3 0.17868 -0.00001 -0.00041 -0.00030 -0.00071 0.17797 D4 -2.45569 -0.00002 -0.00040 -0.00044 -0.00084 -2.45653 D5 0.03750 0.00002 0.00102 0.00027 0.00129 0.03880 D6 1.90840 -0.00002 -0.00005 0.00003 -0.00002 1.90838 D7 0.30536 -0.00001 -0.00110 -0.00027 -0.00138 0.30398 D8 2.79855 0.00004 0.00031 0.00044 0.00076 2.79930 D9 -1.61374 0.00000 -0.00076 0.00020 -0.00055 -1.61430 D10 2.13569 0.00000 0.00083 0.00040 0.00123 2.13692 D11 -1.64600 0.00004 0.00110 0.00089 0.00199 -1.64401 D12 0.21855 0.00001 0.00068 0.00029 0.00097 0.21952 D13 0.38278 -0.00001 0.00082 0.00020 0.00102 0.38380 D14 2.88428 0.00003 0.00109 0.00069 0.00178 2.88606 D15 -1.53435 0.00000 0.00067 0.00009 0.00076 -1.53359 D16 -2.37968 -0.00001 0.00082 0.00011 0.00093 -2.37875 D17 0.12181 0.00003 0.00109 0.00060 0.00170 0.12351 D18 1.98637 0.00000 0.00067 0.00001 0.00068 1.98704 D19 1.43123 0.00001 -0.00025 0.00033 0.00008 1.43132 D20 -2.81053 0.00002 -0.00015 0.00026 0.00011 -2.81042 D21 -0.67391 0.00001 -0.00009 0.00023 0.00014 -0.67377 D22 -0.86435 -0.00001 -0.00063 0.00010 -0.00053 -0.86488 D23 1.17706 -0.00001 -0.00053 0.00003 -0.00050 1.17656 D24 -2.96950 -0.00001 -0.00048 0.00000 -0.00047 -2.96998 D25 -2.71569 0.00000 -0.00049 0.00015 -0.00034 -2.71603 D26 -0.67427 0.00001 -0.00039 0.00008 -0.00031 -0.67458 D27 1.46235 0.00000 -0.00033 0.00005 -0.00028 1.46207 D28 -0.70388 0.00000 -0.00094 -0.00019 -0.00113 -0.70502 D29 1.39990 0.00002 -0.00095 -0.00015 -0.00110 1.39881 D30 -2.84004 0.00002 -0.00118 -0.00003 -0.00122 -2.84126 D31 -2.99790 -0.00002 -0.00261 -0.00065 -0.00325 -3.00116 D32 -0.89412 -0.00001 -0.00261 -0.00061 -0.00322 -0.89733 D33 1.14912 0.00000 -0.00284 -0.00049 -0.00334 1.14579 D34 1.43426 -0.00003 -0.00250 -0.00080 -0.00330 1.43095 D35 -2.74514 -0.00001 -0.00250 -0.00076 -0.00326 -2.74841 D36 -0.70190 -0.00001 -0.00274 -0.00065 -0.00338 -0.70529 D37 0.98287 0.00001 0.00103 0.00012 0.00115 0.98402 D38 -1.07602 0.00000 0.00143 -0.00002 0.00141 -1.07461 D39 3.11767 0.00001 0.00139 -0.00003 0.00136 3.11903 D40 -1.07771 0.00000 0.00119 -0.00007 0.00112 -1.07660 D41 -3.13660 -0.00001 0.00158 -0.00021 0.00137 -3.13522 D42 1.05709 -0.00001 0.00154 -0.00022 0.00132 1.05842 D43 3.11731 0.00001 0.00106 0.00011 0.00117 3.11849 D44 1.05843 0.00000 0.00146 -0.00002 0.00143 1.05986 D45 -1.03107 0.00001 0.00142 -0.00003 0.00138 -1.02968 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005297 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-2.979091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.155588 0.354700 -0.242726 2 15 0 -0.503339 0.027987 1.893963 3 1 0 0.030203 0.593090 3.084498 4 1 0 -1.884314 -0.119921 2.196152 5 15 0 0.693660 -1.770860 -0.796725 6 1 0 0.180488 -2.571784 -1.853186 7 1 0 2.035812 -2.222672 -0.670271 8 17 0 -1.846071 0.408488 -1.219377 9 17 0 2.172134 1.210222 0.137656 10 6 0 0.111775 -1.786893 2.035237 11 1 0 1.182545 -1.725642 2.256897 12 1 0 -0.389401 -2.279475 2.872259 13 6 0 -0.123524 -2.595010 0.732629 14 1 0 -1.193699 -2.650762 0.507476 15 1 0 0.261796 -3.610652 0.852736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.259727 0.000000 3 H 3.338109 1.421753 0.000000 4 H 3.214746 1.421369 2.227761 0.000000 5 P 2.261513 3.450863 4.592638 4.281222 0.000000 6 H 3.340436 4.611676 5.866834 5.164511 1.421596 7 H 3.218833 4.253005 5.103849 5.292006 1.421794 8 Cl 2.227864 3.411832 4.698704 3.456373 3.373193 9 Cl 2.223301 3.411810 3.694943 4.739352 3.456270 10 C 3.126893 1.921488 2.602292 2.605583 2.891168 11 H 3.410363 2.459500 2.718333 3.462319 3.092840 12 H 4.115704 2.508870 2.910798 2.712114 3.859164 13 C 3.119297 2.893626 3.964707 3.371698 1.919880 14 H 3.378784 3.094292 4.319903 3.119893 2.457090 15 H 4.115256 3.861254 4.765065 4.312280 2.508399 6 7 8 9 10 6 H 0.000000 7 H 2.227868 0.000000 8 Cl 3.659328 4.721603 0.000000 9 Cl 4.715260 3.529319 4.316282 0.000000 10 C 3.967443 3.348372 4.386955 4.102267 0.000000 11 H 4.314262 3.089242 5.080502 3.753634 1.095186 12 H 4.768652 4.293530 5.107692 5.120303 1.092895 13 C 2.603728 2.601826 3.974733 4.483730 1.550873 14 H 2.732645 3.464115 3.573041 5.135446 2.187370 15 H 2.899633 2.719039 4.989012 5.234650 2.178741 11 12 13 14 15 11 H 0.000000 12 H 1.776631 0.000000 13 C 2.187467 2.179052 0.000000 14 H 3.092387 2.525262 1.095023 0.000000 15 H 2.524423 2.504907 1.092898 1.777374 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 -0.708506 0.197472 -0.005088 2 15 0 0.629140 -0.485966 -1.693276 3 1 0 0.465683 -1.600421 -2.560833 4 1 0 1.278923 0.473132 -2.516806 5 15 0 0.756511 0.057871 1.712083 6 1 0 1.172909 1.077297 2.611149 7 1 0 0.811626 -1.118682 2.508440 8 17 0 -0.571172 2.398395 -0.322034 9 17 0 -1.880225 -1.668339 0.293060 10 6 0 2.083298 -1.084128 -0.588857 11 1 0 1.810136 -2.088874 -0.249298 12 1 0 2.993967 -1.155027 -1.188919 13 6 0 2.326106 -0.151972 0.626600 14 1 0 2.592912 0.854322 0.287095 15 1 0 3.144590 -0.543895 1.235620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9123598 0.8834891 0.7459111 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1555448755 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 0.000032 0.000973 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94732493 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0039 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 -0.000010029 -0.000012809 -0.000026076 2 15 -0.000008303 0.000016635 0.000049988 3 1 -0.000014135 -0.000010621 0.000007797 4 1 0.000004610 -0.000008576 -0.000000564 5 15 0.000030005 0.000033280 -0.000083864 6 1 0.000003380 0.000017628 0.000003718 7 1 -0.000019309 0.000001768 0.000064165 8 17 0.000003097 -0.000012877 0.000000731 9 17 0.000039056 -0.000019355 0.000014889 10 6 0.000008547 0.000021907 -0.000007828 11 1 -0.000004110 -0.000020501 -0.000000592 12 1 -0.000015308 -0.000012378 -0.000010448 13 6 -0.000024400 0.000008734 -0.000031823 14 1 0.000002745 -0.000002862 0.000016236 15 1 0.000004154 0.000000027 0.000003671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083864 RMS 0.000023079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040443 RMS 0.000013925 Search for a local minimum. Step number 30 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 21 22 23 24 25 26 27 28 29 30 DE= 6.92D-08 DEPred=-2.98D-07 R=-2.32D-01 Trust test=-2.32D-01 RLast= 1.11D-02 DXMaxT set to 6.00D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00245 0.00619 0.01435 0.01635 Eigenvalues --- 0.02122 0.03492 0.04224 0.04726 0.05013 Eigenvalues --- 0.05295 0.05724 0.05822 0.06743 0.07678 Eigenvalues --- 0.08182 0.08748 0.09142 0.09730 0.10199 Eigenvalues --- 0.11099 0.11844 0.12731 0.13580 0.14039 Eigenvalues --- 0.14630 0.15279 0.15814 0.17448 0.18768 Eigenvalues --- 0.24086 0.25111 0.25559 0.25650 0.25669 Eigenvalues --- 0.36865 0.37232 0.37308 0.37319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.36399292D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.15469 -1.66883 0.36535 0.31952 -0.17073 Iteration 1 RMS(Cart)= 0.00101747 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27026 0.00004 0.00021 0.00039 0.00061 4.27087 R2 4.27364 -0.00004 -0.00090 -0.00027 -0.00117 4.27247 R3 4.21005 0.00000 0.00002 -0.00003 -0.00001 4.21005 R4 4.20143 0.00002 0.00034 -0.00008 0.00027 4.20170 R5 2.68672 0.00000 -0.00007 0.00007 0.00000 2.68672 R6 2.68600 -0.00001 0.00000 0.00003 0.00003 2.68603 R7 3.63109 0.00000 0.00016 -0.00008 0.00008 3.63117 R8 2.68643 -0.00001 -0.00004 -0.00001 -0.00005 2.68638 R9 2.68680 -0.00002 -0.00010 -0.00001 -0.00011 2.68669 R10 3.62805 0.00000 -0.00014 0.00016 0.00002 3.62807 R11 2.06960 0.00000 -0.00003 0.00002 -0.00001 2.06959 R12 2.06527 0.00000 -0.00001 0.00002 0.00001 2.06528 R13 2.93072 0.00000 0.00006 -0.00004 0.00003 2.93075 R14 2.06929 -0.00001 0.00001 -0.00002 -0.00001 2.06928 R15 2.06528 0.00000 0.00004 -0.00001 0.00003 2.06531 A1 1.73668 0.00002 0.00069 0.00003 0.00071 1.73739 A2 1.72745 0.00000 0.00027 -0.00006 0.00021 1.72766 A3 1.72981 0.00000 -0.00048 0.00013 -0.00035 1.72946 A4 1.70023 -0.00002 0.00025 -0.00021 0.00004 1.70027 A5 1.75969 -0.00003 -0.00056 -0.00015 -0.00071 1.75899 A6 2.64798 0.00003 0.00021 0.00022 0.00043 2.64840 A7 2.24578 0.00001 0.00068 -0.00010 0.00059 2.24637 A8 2.09368 0.00001 -0.00013 0.00042 0.00029 2.09397 A9 1.68377 -0.00003 -0.00068 -0.00016 -0.00084 1.68293 A10 1.80076 -0.00001 -0.00009 -0.00004 -0.00013 1.80062 A11 1.76575 0.00001 0.00020 -0.00022 -0.00002 1.76573 A12 1.76920 0.00001 -0.00031 -0.00010 -0.00041 1.76879 A13 2.24681 0.00000 0.00134 0.00000 0.00134 2.24815 A14 2.09611 0.00000 -0.00107 -0.00017 -0.00124 2.09487 A15 1.67806 -0.00001 -0.00062 0.00001 -0.00061 1.67745 A16 1.80064 0.00002 0.00032 0.00019 0.00051 1.80115 A17 1.76857 0.00001 0.00000 0.00012 0.00011 1.76868 A18 1.76659 -0.00003 -0.00044 -0.00019 -0.00064 1.76595 A19 1.84943 0.00001 0.00040 -0.00020 0.00020 1.84963 A20 1.91263 0.00000 0.00006 -0.00005 0.00000 1.91263 A21 1.96258 0.00001 -0.00002 0.00008 0.00006 1.96264 A22 1.89500 0.00000 0.00002 0.00000 0.00002 1.89502 A23 1.92567 -0.00001 -0.00017 0.00007 -0.00011 1.92557 A24 1.91648 -0.00001 -0.00026 0.00010 -0.00016 1.91632 A25 1.96147 0.00000 0.00007 -0.00014 -0.00008 1.96139 A26 1.84840 0.00002 0.00013 0.00019 0.00033 1.84873 A27 1.91389 0.00000 0.00006 -0.00005 0.00001 1.91390 A28 1.92571 -0.00001 0.00005 -0.00003 0.00002 1.92573 A29 1.91606 -0.00001 -0.00026 0.00000 -0.00025 1.91580 A30 1.89637 0.00000 -0.00004 0.00003 -0.00001 1.89635 D1 2.09625 -0.00001 -0.00056 -0.00046 -0.00102 2.09523 D2 -1.69161 0.00001 0.00033 0.00013 0.00046 -1.69115 D3 0.17797 0.00000 -0.00051 0.00002 -0.00048 0.17749 D4 -2.45653 -0.00002 -0.00013 -0.00068 -0.00081 -2.45734 D5 0.03880 -0.00001 0.00077 -0.00010 0.00067 0.03947 D6 1.90838 -0.00002 -0.00007 -0.00020 -0.00027 1.90811 D7 0.30398 0.00002 -0.00003 -0.00033 -0.00036 0.30361 D8 2.79930 0.00003 0.00087 0.00025 0.00112 2.80042 D9 -1.61430 0.00002 0.00003 0.00015 0.00018 -1.61412 D10 2.13692 0.00000 0.00069 0.00022 0.00091 2.13782 D11 -1.64401 0.00004 0.00194 0.00032 0.00226 -1.64175 D12 0.21952 0.00000 0.00071 0.00005 0.00076 0.22028 D13 0.38380 0.00000 0.00025 0.00032 0.00057 0.38437 D14 2.88606 0.00003 0.00150 0.00042 0.00192 2.88798 D15 -1.53359 0.00000 0.00026 0.00015 0.00042 -1.53318 D16 -2.37875 0.00000 0.00024 0.00033 0.00056 -2.37819 D17 0.12351 0.00003 0.00148 0.00043 0.00191 0.12542 D18 1.98704 0.00000 0.00025 0.00016 0.00041 1.98745 D19 1.43132 0.00000 0.00020 -0.00019 0.00001 1.43133 D20 -2.81042 0.00001 0.00047 -0.00032 0.00014 -2.81028 D21 -0.67377 0.00000 0.00016 -0.00018 -0.00002 -0.67380 D22 -0.86488 -0.00001 -0.00035 0.00005 -0.00030 -0.86519 D23 1.17656 0.00000 -0.00008 -0.00009 -0.00017 1.17639 D24 -2.96998 -0.00001 -0.00039 0.00006 -0.00033 -2.97031 D25 -2.71603 0.00000 -0.00023 0.00018 -0.00005 -2.71608 D26 -0.67458 0.00001 0.00004 0.00004 0.00008 -0.67450 D27 1.46207 0.00000 -0.00027 0.00019 -0.00008 1.46198 D28 -0.70502 0.00000 -0.00086 -0.00011 -0.00096 -0.70598 D29 1.39881 0.00000 -0.00067 -0.00010 -0.00077 1.39804 D30 -2.84126 0.00001 -0.00061 0.00002 -0.00059 -2.84185 D31 -3.00116 0.00000 -0.00207 -0.00015 -0.00222 -3.00337 D32 -0.89733 0.00000 -0.00188 -0.00014 -0.00202 -0.89935 D33 1.14579 0.00001 -0.00182 -0.00002 -0.00185 1.14394 D34 1.43095 -0.00001 -0.00228 -0.00033 -0.00261 1.42834 D35 -2.74841 -0.00001 -0.00210 -0.00032 -0.00241 -2.75082 D36 -0.70529 0.00000 -0.00204 -0.00020 -0.00224 -0.70753 D37 0.98402 0.00001 0.00082 0.00023 0.00105 0.98507 D38 -1.07461 -0.00001 0.00057 0.00010 0.00067 -1.07394 D39 3.11903 0.00000 0.00075 0.00007 0.00083 3.11986 D40 -1.07660 0.00000 0.00044 0.00039 0.00084 -1.07576 D41 -3.13522 -0.00002 0.00020 0.00026 0.00046 -3.13476 D42 1.05842 -0.00001 0.00038 0.00024 0.00062 1.05904 D43 3.11849 0.00001 0.00069 0.00029 0.00098 3.11946 D44 1.05986 -0.00001 0.00044 0.00015 0.00060 1.06046 D45 -1.02968 0.00000 0.00063 0.00013 0.00076 -1.02893 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004206 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-1.316854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.155091 0.354025 -0.242893 2 15 0 -0.503307 0.028369 1.894459 3 1 0 0.030602 0.592964 3.085068 4 1 0 -1.884053 -0.120227 2.197430 5 15 0 0.693682 -1.770679 -0.797144 6 1 0 0.182313 -2.572791 -1.853542 7 1 0 2.035968 -2.221153 -0.668045 8 17 0 -1.846644 0.407412 -1.219402 9 17 0 2.172159 1.208802 0.137227 10 6 0 0.111912 -1.786597 2.034789 11 1 0 1.182820 -1.725627 2.255830 12 1 0 -0.388865 -2.279493 2.871870 13 6 0 -0.124171 -2.594389 0.732103 14 1 0 -1.194423 -2.649537 0.507203 15 1 0 0.260568 -3.610262 0.852265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.260047 0.000000 3 H 3.338849 1.421751 0.000000 4 H 3.215307 1.421384 2.227655 0.000000 5 P 2.260894 3.451678 4.593262 4.282077 0.000000 6 H 3.340836 4.613417 5.868124 5.166750 1.421569 7 H 3.217141 4.251434 5.101628 5.290690 1.421733 8 Cl 2.227861 3.412383 4.699675 3.457534 3.372779 9 Cl 2.223442 3.411657 3.695307 4.739579 3.454887 10 C 3.126013 1.921532 2.602308 2.605209 2.891116 11 H 3.409515 2.459698 2.718659 3.462143 3.092238 12 H 4.114979 2.508915 2.910741 2.711621 3.859076 13 C 3.117972 2.893730 3.964797 3.371327 1.919890 14 H 3.377161 3.094075 4.319709 3.119274 2.457367 15 H 4.114130 3.861257 4.765018 4.311521 2.508427 6 7 8 9 10 6 H 0.000000 7 H 2.228247 0.000000 8 Cl 3.660657 4.721020 0.000000 9 Cl 4.714137 3.525848 4.316647 0.000000 10 C 3.967640 3.346064 4.386270 4.100948 0.000000 11 H 4.313425 3.085847 5.079837 3.752085 1.095181 12 H 4.768835 4.291179 5.107160 5.119113 1.092899 13 C 2.603835 2.601138 3.973171 4.482328 1.550888 14 H 2.733936 3.464123 3.570923 5.133959 2.187395 15 H 2.898941 2.719009 4.987369 5.233434 2.178581 11 12 13 14 15 11 H 0.000000 12 H 1.776645 0.000000 13 C 2.187400 2.178951 0.000000 14 H 3.092344 2.525373 1.095017 0.000000 15 H 2.524360 2.504300 1.092914 1.777374 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 -0.707986 0.198481 -0.005686 2 15 0 0.629567 -0.487238 -1.693452 3 1 0 0.466016 -1.601881 -2.560745 4 1 0 1.281934 0.470502 -2.516546 5 15 0 0.754413 0.057063 1.712753 6 1 0 1.171670 1.074534 2.613590 7 1 0 0.807448 -1.121144 2.506693 8 17 0 -0.567581 2.399226 -0.322496 9 17 0 -1.881580 -1.666344 0.292311 10 6 0 2.081795 -1.086489 -0.587008 11 1 0 1.807213 -2.090695 -0.247012 12 1 0 2.993081 -1.158746 -1.185977 13 6 0 2.324479 -0.153881 0.628146 14 1 0 2.592261 0.852042 0.288331 15 1 0 3.142410 -0.546229 1.237664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9123408 0.8836214 0.7461742 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.2122776006 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000373 0.000582 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94732497 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0039 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 -0.000001839 0.000048503 -0.000012648 2 15 -0.000014581 -0.000010136 0.000021279 3 1 -0.000004841 -0.000005534 0.000009648 4 1 0.000000442 0.000005535 -0.000011061 5 15 0.000017704 -0.000010727 -0.000020173 6 1 0.000006448 0.000021981 -0.000007844 7 1 -0.000007750 -0.000000153 0.000032524 8 17 0.000004424 -0.000009417 0.000006934 9 17 0.000017379 -0.000025167 0.000010477 10 6 0.000003219 0.000005509 -0.000002403 11 1 -0.000003525 -0.000006981 0.000004604 12 1 -0.000010455 -0.000004846 -0.000005060 13 6 -0.000013281 -0.000014816 -0.000014007 14 1 0.000003928 0.000003516 0.000000775 15 1 0.000002729 0.000002733 -0.000013046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048503 RMS 0.000013678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026839 RMS 0.000008279 Search for a local minimum. Step number 31 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 21 22 23 24 25 26 27 28 29 30 31 DE= -3.91D-08 DEPred=-1.32D-07 R= 2.97D-01 Trust test= 2.97D-01 RLast= 8.10D-03 DXMaxT set to 6.00D-01 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00235 0.00609 0.01422 0.01491 Eigenvalues --- 0.02132 0.03136 0.03556 0.04594 0.04918 Eigenvalues --- 0.05384 0.05500 0.05838 0.06724 0.07559 Eigenvalues --- 0.08064 0.08399 0.09000 0.09811 0.10113 Eigenvalues --- 0.11059 0.12148 0.12462 0.13441 0.14001 Eigenvalues --- 0.14597 0.15395 0.15772 0.17268 0.18735 Eigenvalues --- 0.23852 0.25140 0.25562 0.25629 0.25717 Eigenvalues --- 0.36870 0.37232 0.37292 0.37320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.12453195D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59149 -0.71724 -0.08805 0.29430 -0.08050 Iteration 1 RMS(Cart)= 0.00044208 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27087 0.00001 0.00022 -0.00005 0.00017 4.27104 R2 4.27247 0.00000 -0.00027 -0.00002 -0.00029 4.27218 R3 4.21005 0.00000 -0.00003 0.00001 -0.00002 4.21003 R4 4.20170 0.00000 0.00016 -0.00004 0.00012 4.20181 R5 2.68672 0.00000 -0.00001 0.00002 0.00002 2.68674 R6 2.68603 -0.00001 -0.00002 -0.00001 -0.00002 2.68600 R7 3.63117 0.00001 -0.00007 0.00015 0.00009 3.63125 R8 2.68638 0.00000 -0.00001 -0.00001 -0.00003 2.68635 R9 2.68669 -0.00001 -0.00006 -0.00001 -0.00007 2.68662 R10 3.62807 -0.00001 -0.00001 -0.00001 -0.00002 3.62805 R11 2.06959 0.00000 0.00001 -0.00001 0.00000 2.06959 R12 2.06528 0.00000 0.00001 0.00000 0.00000 2.06528 R13 2.93075 0.00001 0.00002 0.00004 0.00006 2.93082 R14 2.06928 -0.00001 -0.00003 -0.00001 -0.00003 2.06925 R15 2.06531 0.00000 0.00001 -0.00001 0.00000 2.06531 A1 1.73739 0.00000 0.00018 0.00002 0.00020 1.73759 A2 1.72766 0.00000 0.00002 -0.00005 -0.00002 1.72764 A3 1.72946 0.00001 -0.00010 0.00003 -0.00008 1.72938 A4 1.70027 -0.00001 0.00005 -0.00003 0.00002 1.70029 A5 1.75899 -0.00003 -0.00039 -0.00023 -0.00062 1.75837 A6 2.64840 0.00003 0.00028 0.00021 0.00049 2.64889 A7 2.24637 0.00000 0.00023 0.00010 0.00033 2.24669 A8 2.09397 0.00000 0.00001 -0.00017 -0.00016 2.09382 A9 1.68293 -0.00001 -0.00027 0.00002 -0.00025 1.68268 A10 1.80062 0.00000 -0.00002 0.00003 0.00001 1.80064 A11 1.76573 0.00000 -0.00003 0.00002 -0.00001 1.76572 A12 1.76879 0.00001 -0.00009 0.00004 -0.00005 1.76874 A13 2.24815 -0.00001 0.00045 0.00009 0.00054 2.24870 A14 2.09487 0.00000 -0.00042 -0.00015 -0.00058 2.09429 A15 1.67745 0.00000 -0.00015 0.00001 -0.00014 1.67731 A16 1.80115 0.00001 0.00026 0.00005 0.00031 1.80146 A17 1.76868 0.00000 0.00006 0.00003 0.00008 1.76876 A18 1.76595 -0.00001 -0.00047 -0.00004 -0.00050 1.76545 A19 1.84963 0.00000 0.00008 0.00000 0.00007 1.84970 A20 1.91263 0.00000 -0.00001 -0.00001 -0.00002 1.91261 A21 1.96264 0.00001 0.00006 0.00000 0.00006 1.96270 A22 1.89502 0.00000 0.00000 -0.00001 -0.00001 1.89501 A23 1.92557 0.00000 -0.00002 -0.00001 -0.00002 1.92555 A24 1.91632 0.00000 -0.00010 0.00003 -0.00008 1.91625 A25 1.96139 0.00000 -0.00007 0.00001 -0.00006 1.96133 A26 1.84873 0.00001 0.00031 -0.00008 0.00022 1.84895 A27 1.91390 -0.00001 -0.00007 -0.00006 -0.00013 1.91377 A28 1.92573 -0.00001 -0.00001 -0.00002 -0.00002 1.92571 A29 1.91580 0.00001 -0.00017 0.00012 -0.00005 1.91576 A30 1.89635 0.00000 0.00002 0.00003 0.00005 1.89640 D1 2.09523 0.00000 -0.00023 -0.00004 -0.00027 2.09496 D2 -1.69115 -0.00001 0.00023 -0.00013 0.00010 -1.69105 D3 0.17749 0.00000 -0.00005 -0.00012 -0.00017 0.17732 D4 -2.45734 -0.00001 -0.00014 -0.00007 -0.00021 -2.45755 D5 0.03947 -0.00002 0.00031 -0.00016 0.00016 0.03962 D6 1.90811 -0.00001 0.00004 -0.00015 -0.00011 1.90800 D7 0.30361 0.00002 0.00016 0.00019 0.00035 0.30396 D8 2.80042 0.00002 0.00062 0.00010 0.00072 2.80113 D9 -1.61412 0.00003 0.00035 0.00010 0.00045 -1.61367 D10 2.13782 0.00000 0.00026 0.00018 0.00044 2.13827 D11 -1.64175 0.00001 0.00091 0.00017 0.00109 -1.64067 D12 0.22028 0.00000 0.00014 0.00009 0.00024 0.22051 D13 0.38437 0.00001 0.00020 0.00023 0.00043 0.38480 D14 2.88798 0.00002 0.00085 0.00022 0.00107 2.88905 D15 -1.53318 0.00000 0.00008 0.00014 0.00022 -1.53296 D16 -2.37819 0.00001 0.00011 0.00017 0.00028 -2.37791 D17 0.12542 0.00001 0.00076 0.00016 0.00092 0.12634 D18 1.98745 0.00000 -0.00001 0.00008 0.00007 1.98752 D19 1.43133 0.00000 -0.00005 0.00013 0.00008 1.43141 D20 -2.81028 0.00000 -0.00002 0.00011 0.00009 -2.81019 D21 -0.67380 0.00000 -0.00012 0.00014 0.00002 -0.67377 D22 -0.86519 0.00000 -0.00019 0.00001 -0.00018 -0.86537 D23 1.17639 0.00000 -0.00016 0.00000 -0.00016 1.17623 D24 -2.97031 0.00000 -0.00026 0.00002 -0.00024 -2.97055 D25 -2.71608 0.00000 -0.00015 -0.00003 -0.00018 -2.71625 D26 -0.67450 0.00000 -0.00011 -0.00005 -0.00016 -0.67466 D27 1.46198 -0.00001 -0.00021 -0.00002 -0.00023 1.46175 D28 -0.70598 0.00000 -0.00021 -0.00003 -0.00025 -0.70623 D29 1.39804 0.00000 -0.00006 -0.00010 -0.00017 1.39788 D30 -2.84185 0.00000 0.00010 -0.00015 -0.00006 -2.84191 D31 -3.00337 0.00001 -0.00066 -0.00015 -0.00081 -3.00418 D32 -0.89935 0.00000 -0.00051 -0.00022 -0.00072 -0.90008 D33 1.14394 0.00001 -0.00035 -0.00027 -0.00061 1.14333 D34 1.42834 0.00000 -0.00082 -0.00020 -0.00102 1.42732 D35 -2.75082 -0.00001 -0.00067 -0.00027 -0.00094 -2.75176 D36 -0.70753 0.00000 -0.00051 -0.00032 -0.00083 -0.70836 D37 0.98507 0.00000 0.00035 -0.00009 0.00026 0.98532 D38 -1.07394 0.00000 0.00001 0.00002 0.00003 -1.07391 D39 3.11986 0.00000 0.00009 -0.00008 0.00001 3.11987 D40 -1.07576 0.00000 0.00022 -0.00009 0.00014 -1.07562 D41 -3.13476 0.00000 -0.00011 0.00003 -0.00009 -3.13485 D42 1.05904 0.00000 -0.00003 -0.00007 -0.00010 1.05893 D43 3.11946 0.00000 0.00030 -0.00009 0.00022 3.11968 D44 1.06046 0.00000 -0.00004 0.00003 -0.00001 1.06044 D45 -1.02893 0.00000 0.00005 -0.00007 -0.00003 -1.02895 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-5.175033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.154818 0.353936 -0.242954 2 15 0 -0.503294 0.028549 1.894623 3 1 0 0.030603 0.592916 3.085356 4 1 0 -1.884016 -0.120210 2.197567 5 15 0 0.693593 -1.770526 -0.797323 6 1 0 0.182986 -2.573085 -1.853732 7 1 0 2.035900 -2.220447 -0.666934 8 17 0 -1.847067 0.407117 -1.219142 9 17 0 2.172426 1.207706 0.136921 10 6 0 0.111981 -1.786472 2.034606 11 1 0 1.182930 -1.725599 2.255481 12 1 0 -0.388676 -2.279474 2.871699 13 6 0 -0.124346 -2.594202 0.731886 14 1 0 -1.194629 -2.649326 0.507207 15 1 0 0.260446 -3.610068 0.851957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.260138 0.000000 3 H 3.339189 1.421760 0.000000 4 H 3.215245 1.421371 2.227663 0.000000 5 P 2.260739 3.451924 4.593540 4.282169 0.000000 6 H 3.341085 4.614070 5.868677 5.167409 1.421555 7 H 3.216470 4.250537 5.100580 5.289812 1.421696 8 Cl 2.227850 3.412415 4.699880 3.457361 3.372686 9 Cl 2.223504 3.411658 3.695760 4.739656 3.453928 10 C 3.125773 1.921577 2.602342 2.605185 2.891080 11 H 3.409349 2.459798 2.718835 3.462194 3.092100 12 H 4.114766 2.508941 2.910682 2.711626 3.859022 13 C 3.117654 2.893853 3.964916 3.371246 1.919882 14 H 3.376882 3.094169 4.319743 3.119135 2.457533 15 H 4.113796 3.861345 4.765079 4.311438 2.508317 6 7 8 9 10 6 H 0.000000 7 H 2.228482 0.000000 8 Cl 3.661342 4.720854 0.000000 9 Cl 4.713273 3.523784 4.316963 0.000000 10 C 3.967741 3.344864 4.385952 4.100212 0.000000 11 H 4.313206 3.084306 5.079604 3.751224 1.095182 12 H 4.768930 4.289986 5.106825 5.118465 1.092901 13 C 2.603904 2.600587 3.972682 4.481479 1.550921 14 H 2.734532 3.463938 3.570407 5.133310 2.187394 15 H 2.898635 2.718513 4.986867 5.232388 2.178578 11 12 13 14 15 11 H 0.000000 12 H 1.776640 0.000000 13 C 2.187415 2.178927 0.000000 14 H 3.092333 2.525306 1.095000 0.000000 15 H 2.524298 2.504236 1.092916 1.777392 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 -0.707984 0.198722 -0.005991 2 15 0 0.630032 -0.486452 -1.693734 3 1 0 0.466993 -1.600590 -2.561787 4 1 0 1.283014 0.471722 -2.515812 5 15 0 0.753302 0.055959 1.713080 6 1 0 1.170434 1.072186 2.615356 7 1 0 0.805868 -1.123507 2.505113 8 17 0 -0.566815 2.399589 -0.321545 9 17 0 -1.881323 -1.666459 0.291233 10 6 0 2.081572 -1.086428 -0.586703 11 1 0 1.806719 -2.090755 -0.247281 12 1 0 2.993186 -1.158522 -1.185198 13 6 0 2.323819 -0.154398 0.629025 14 1 0 2.591955 0.851606 0.289784 15 1 0 3.141365 -0.547223 1.238756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9123062 0.8837100 0.7462936 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.2353424589 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. 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= 115 RedAO= T EigKep= 4.67D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000190 0.000063 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94732518 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0039 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 0.000012576 0.000043626 -0.000001456 2 15 -0.000002766 -0.000020830 0.000004787 3 1 -0.000004534 -0.000006005 0.000007600 4 1 -0.000003456 0.000003938 -0.000008652 5 15 0.000003914 -0.000014768 0.000011523 6 1 0.000011305 0.000017233 -0.000011824 7 1 0.000003035 0.000003669 0.000006620 8 17 0.000000851 -0.000004350 0.000003272 9 17 0.000011264 -0.000015062 0.000010121 10 6 -0.000004873 -0.000006401 -0.000004735 11 1 -0.000005051 0.000000590 0.000003135 12 1 -0.000009545 -0.000002140 -0.000002620 13 6 -0.000008017 -0.000004958 -0.000000456 14 1 -0.000001318 0.000003948 -0.000008732 15 1 -0.000003385 0.000001509 -0.000008582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043626 RMS 0.000010246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015575 RMS 0.000005004 Search for a local minimum. Step number 32 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 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.15D-07 DEPred=-5.18D-08 R= 4.16D+00 Trust test= 4.16D+00 RLast= 3.39D-03 DXMaxT set to 6.00D-01 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00233 0.00604 0.01396 0.01537 Eigenvalues --- 0.02141 0.02683 0.03490 0.04588 0.04879 Eigenvalues --- 0.05323 0.05418 0.05865 0.06819 0.06958 Eigenvalues --- 0.07812 0.08285 0.08906 0.09730 0.10061 Eigenvalues --- 0.10612 0.11760 0.12334 0.13103 0.13901 Eigenvalues --- 0.14574 0.15229 0.15849 0.17275 0.18774 Eigenvalues --- 0.23798 0.25103 0.25558 0.25622 0.25649 Eigenvalues --- 0.36867 0.37236 0.37242 0.37310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-8.03648238D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.54303 -0.54328 -0.15295 0.24075 -0.08754 Iteration 1 RMS(Cart)= 0.00022683 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27104 0.00000 0.00004 0.00006 0.00011 4.27115 R2 4.27218 0.00001 0.00003 -0.00007 -0.00004 4.27214 R3 4.21003 0.00001 -0.00002 0.00008 0.00006 4.21008 R4 4.20181 0.00000 0.00002 0.00000 0.00002 4.20183 R5 2.68674 0.00000 0.00001 0.00001 0.00002 2.68676 R6 2.68600 0.00000 -0.00002 0.00001 -0.00001 2.68599 R7 3.63125 -0.00001 0.00003 -0.00007 -0.00004 3.63122 R8 2.68635 0.00000 0.00000 -0.00001 -0.00001 2.68634 R9 2.68662 0.00000 -0.00002 0.00000 -0.00002 2.68659 R10 3.62805 0.00000 0.00003 -0.00001 0.00002 3.62807 R11 2.06959 0.00000 0.00000 0.00000 0.00001 2.06960 R12 2.06528 0.00000 0.00000 0.00000 0.00000 2.06529 R13 2.93082 0.00000 0.00003 -0.00004 -0.00001 2.93081 R14 2.06925 0.00000 -0.00002 0.00001 -0.00001 2.06924 R15 2.06531 0.00000 0.00000 0.00000 -0.00001 2.06531 A1 1.73759 -0.00001 -0.00001 -0.00002 -0.00003 1.73756 A2 1.72764 -0.00001 -0.00005 -0.00008 -0.00013 1.72751 A3 1.72938 0.00001 0.00003 0.00010 0.00013 1.72951 A4 1.70029 -0.00001 0.00002 -0.00013 -0.00012 1.70017 A5 1.75837 -0.00001 -0.00025 -0.00007 -0.00032 1.75805 A6 2.64889 0.00002 0.00020 0.00015 0.00035 2.64925 A7 2.24669 0.00000 -0.00001 0.00012 0.00011 2.24681 A8 2.09382 0.00000 -0.00003 -0.00006 -0.00009 2.09373 A9 1.68268 0.00000 0.00000 -0.00002 -0.00001 1.68266 A10 1.80064 0.00000 0.00002 -0.00001 0.00001 1.80065 A11 1.76572 0.00000 -0.00002 -0.00004 -0.00006 1.76566 A12 1.76874 0.00000 0.00004 -0.00004 0.00000 1.76874 A13 2.24870 -0.00001 0.00020 -0.00007 0.00014 2.24884 A14 2.09429 0.00000 -0.00024 -0.00002 -0.00026 2.09404 A15 1.67731 0.00000 0.00001 0.00001 0.00003 1.67734 A16 1.80146 0.00000 0.00011 0.00002 0.00013 1.80159 A17 1.76876 0.00000 0.00006 0.00004 0.00009 1.76886 A18 1.76545 0.00000 -0.00025 0.00008 -0.00018 1.76527 A19 1.84970 -0.00001 0.00000 -0.00004 -0.00005 1.84965 A20 1.91261 0.00000 -0.00001 -0.00002 -0.00004 1.91257 A21 1.96270 0.00000 0.00003 -0.00001 0.00003 1.96273 A22 1.89501 0.00000 -0.00001 0.00002 0.00001 1.89502 A23 1.92555 0.00000 0.00000 0.00003 0.00003 1.92558 A24 1.91625 0.00000 0.00000 0.00002 0.00002 1.91627 A25 1.96133 0.00000 -0.00004 -0.00003 -0.00008 1.96126 A26 1.84895 0.00000 0.00012 -0.00002 0.00010 1.84906 A27 1.91377 0.00000 -0.00008 0.00001 -0.00007 1.91370 A28 1.92571 0.00000 -0.00003 0.00004 0.00001 1.92572 A29 1.91576 0.00000 0.00001 -0.00001 0.00000 1.91576 A30 1.89640 0.00000 0.00003 0.00000 0.00004 1.89644 D1 2.09496 0.00000 -0.00012 0.00001 -0.00011 2.09485 D2 -1.69105 0.00000 -0.00015 0.00011 -0.00004 -1.69110 D3 0.17732 0.00000 -0.00010 0.00003 -0.00007 0.17725 D4 -2.45755 -0.00001 -0.00012 -0.00015 -0.00026 -2.45781 D5 0.03962 -0.00001 -0.00014 -0.00005 -0.00019 0.03943 D6 1.90800 -0.00001 -0.00010 -0.00013 -0.00022 1.90778 D7 0.30396 0.00001 0.00013 0.00007 0.00020 0.30416 D8 2.80113 0.00001 0.00010 0.00016 0.00026 2.80140 D9 -1.61367 0.00001 0.00015 0.00009 0.00024 -1.61344 D10 2.13827 0.00000 0.00028 0.00003 0.00031 2.13858 D11 -1.64067 0.00000 0.00047 -0.00010 0.00037 -1.64029 D12 0.22051 0.00000 0.00011 0.00000 0.00010 0.22062 D13 0.38480 0.00001 0.00032 0.00015 0.00047 0.38527 D14 2.88905 0.00001 0.00051 0.00002 0.00053 2.88958 D15 -1.53296 0.00001 0.00015 0.00011 0.00027 -1.53269 D16 -2.37791 0.00001 0.00025 0.00012 0.00037 -2.37754 D17 0.12634 0.00000 0.00044 -0.00001 0.00043 0.12677 D18 1.98752 0.00000 0.00008 0.00008 0.00016 1.98768 D19 1.43141 0.00000 0.00007 -0.00006 0.00001 1.43142 D20 -2.81019 0.00000 0.00005 -0.00007 -0.00002 -2.81021 D21 -0.67377 0.00000 0.00006 -0.00007 -0.00001 -0.67378 D22 -0.86537 0.00000 0.00008 -0.00017 -0.00009 -0.86546 D23 1.17623 0.00000 0.00006 -0.00018 -0.00012 1.17610 D24 -2.97055 0.00000 0.00007 -0.00018 -0.00011 -2.97066 D25 -2.71625 0.00000 0.00005 -0.00014 -0.00009 -2.71634 D26 -0.67466 0.00000 0.00003 -0.00015 -0.00012 -0.67478 D27 1.46175 0.00000 0.00004 -0.00014 -0.00011 1.46165 D28 -0.70623 0.00000 -0.00007 -0.00003 -0.00010 -0.70633 D29 1.39788 0.00000 -0.00005 -0.00001 -0.00006 1.39781 D30 -2.84191 0.00000 0.00001 -0.00001 0.00000 -2.84190 D31 -3.00418 0.00000 -0.00031 0.00002 -0.00029 -3.00446 D32 -0.90008 0.00000 -0.00029 0.00004 -0.00025 -0.90033 D33 1.14333 0.00000 -0.00023 0.00004 -0.00019 1.14314 D34 1.42732 0.00000 -0.00037 -0.00003 -0.00041 1.42692 D35 -2.75176 0.00000 -0.00036 -0.00001 -0.00037 -2.75213 D36 -0.70836 0.00000 -0.00029 -0.00001 -0.00031 -0.70866 D37 0.98532 0.00000 0.00000 0.00007 0.00007 0.98539 D38 -1.07391 0.00000 -0.00010 0.00009 -0.00002 -1.07393 D39 3.11987 0.00000 -0.00013 0.00006 -0.00007 3.11981 D40 -1.07562 0.00000 -0.00001 0.00011 0.00010 -1.07552 D41 -3.13485 0.00000 -0.00012 0.00013 0.00001 -3.13485 D42 1.05893 0.00000 -0.00014 0.00010 -0.00004 1.05889 D43 3.11968 0.00000 0.00000 0.00005 0.00005 3.11973 D44 1.06044 0.00000 -0.00010 0.00007 -0.00004 1.06041 D45 -1.02895 0.00000 -0.00012 0.00004 -0.00008 -1.02904 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.907920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2601 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2607 -DE/DX = 0.0 ! ! R3 R(1,8) 2.2279 -DE/DX = 0.0 ! ! R4 R(1,9) 2.2235 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4218 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4214 -DE/DX = 0.0 ! ! R7 R(2,10) 1.9216 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4216 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4217 -DE/DX = 0.0 ! ! R10 R(5,13) 1.9199 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0952 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0929 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5509 -DE/DX = 0.0 ! ! R14 R(13,14) 1.095 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,5) 99.5567 -DE/DX = 0.0 ! ! A2 A(2,1,8) 98.9865 -DE/DX = 0.0 ! ! A3 A(2,1,9) 99.0861 -DE/DX = 0.0 ! ! A4 A(5,1,8) 97.4193 -DE/DX = 0.0 ! ! A5 A(5,1,9) 100.747 -DE/DX = 0.0 ! ! A6 A(8,1,9) 151.7704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.7261 -DE/DX = 0.0 ! ! A8 A(1,2,4) 119.9669 -DE/DX = 0.0 ! ! A9 A(1,2,10) 96.4103 -DE/DX = 0.0 ! ! A10 A(3,2,4) 103.1688 -DE/DX = 0.0 ! ! A11 A(3,2,10) 101.1682 -DE/DX = 0.0 ! ! A12 A(4,2,10) 101.3414 -DE/DX = 0.0 ! ! A13 A(1,5,6) 128.8409 -DE/DX = 0.0 ! ! A14 A(1,5,7) 119.9942 -DE/DX = 0.0 ! ! A15 A(1,5,13) 96.1029 -DE/DX = 0.0 ! ! A16 A(6,5,7) 103.2158 -DE/DX = 0.0 ! ! A17 A(6,5,13) 101.3427 -DE/DX = 0.0 ! ! A18 A(7,5,13) 101.1526 -DE/DX = 0.0 ! ! A19 A(2,10,11) 105.9799 -DE/DX = 0.0 ! ! A20 A(2,10,12) 109.5845 -DE/DX = 0.0 ! ! A21 A(2,10,13) 112.4543 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.576 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.3258 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.7929 -DE/DX = 0.0 ! ! A25 A(5,13,10) 112.3761 -DE/DX = 0.0 ! ! A26 A(5,13,14) 105.9372 -DE/DX = 0.0 ! ! A27 A(5,13,15) 109.6508 -DE/DX = 0.0 ! ! A28 A(10,13,14) 110.3349 -DE/DX = 0.0 ! ! A29 A(10,13,15) 109.7648 -DE/DX = 0.0 ! ! A30 A(14,13,15) 108.6558 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.0323 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -96.8903 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) 10.1598 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -140.8072 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) 2.2702 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) 109.3203 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 17.4158 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) 160.4931 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) -92.4567 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 122.5138 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -94.0033 -DE/DX = 0.0 ! ! D12 D(2,1,5,13) 12.6345 -DE/DX = 0.0 ! ! D13 D(8,1,5,6) 22.0473 -DE/DX = 0.0 ! ! D14 D(8,1,5,7) 165.5302 -DE/DX = 0.0 ! ! D15 D(8,1,5,13) -87.8321 -DE/DX = 0.0 ! ! D16 D(9,1,5,6) -136.2441 -DE/DX = 0.0 ! ! D17 D(9,1,5,7) 7.2388 -DE/DX = 0.0 ! ! D18 D(9,1,5,13) 113.8766 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 82.0135 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -161.0118 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) -38.6043 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) -49.5819 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) 67.3928 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) -170.1998 -DE/DX = 0.0 ! ! D25 D(4,2,10,11) -155.6299 -DE/DX = 0.0 ! ! D26 D(4,2,10,12) -38.6552 -DE/DX = 0.0 ! ! D27 D(4,2,10,13) 83.7523 -DE/DX = 0.0 ! ! D28 D(1,5,13,10) -40.4638 -DE/DX = 0.0 ! ! D29 D(1,5,13,14) 80.0924 -DE/DX = 0.0 ! ! D30 D(1,5,13,15) -162.8292 -DE/DX = 0.0 ! ! D31 D(6,5,13,10) -172.1267 -DE/DX = 0.0 ! ! D32 D(6,5,13,14) -51.5705 -DE/DX = 0.0 ! ! D33 D(6,5,13,15) 65.5079 -DE/DX = 0.0 ! ! D34 D(7,5,13,10) 81.7796 -DE/DX = 0.0 ! ! D35 D(7,5,13,14) -157.6642 -DE/DX = 0.0 ! ! D36 D(7,5,13,15) -40.5858 -DE/DX = 0.0 ! ! D37 D(2,10,13,5) 56.4548 -DE/DX = 0.0 ! ! D38 D(2,10,13,14) -61.5307 -DE/DX = 0.0 ! ! D39 D(2,10,13,15) 178.7557 -DE/DX = 0.0 ! ! D40 D(11,10,13,5) -61.6283 -DE/DX = 0.0 ! ! D41 D(11,10,13,14) -179.6138 -DE/DX = 0.0 ! ! D42 D(11,10,13,15) 60.6725 -DE/DX = 0.0 ! ! D43 D(12,10,13,5) 178.7445 -DE/DX = 0.0 ! ! D44 D(12,10,13,14) 60.759 -DE/DX = 0.0 ! ! D45 D(12,10,13,15) -58.9547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.154818 0.353936 -0.242954 2 15 0 -0.503294 0.028549 1.894623 3 1 0 0.030603 0.592916 3.085356 4 1 0 -1.884016 -0.120210 2.197567 5 15 0 0.693593 -1.770526 -0.797323 6 1 0 0.182986 -2.573085 -1.853732 7 1 0 2.035900 -2.220447 -0.666934 8 17 0 -1.847067 0.407117 -1.219142 9 17 0 2.172426 1.207706 0.136921 10 6 0 0.111981 -1.786472 2.034606 11 1 0 1.182930 -1.725599 2.255481 12 1 0 -0.388676 -2.279474 2.871699 13 6 0 -0.124346 -2.594202 0.731886 14 1 0 -1.194629 -2.649326 0.507207 15 1 0 0.260446 -3.610068 0.851957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.260138 0.000000 3 H 3.339189 1.421760 0.000000 4 H 3.215245 1.421371 2.227663 0.000000 5 P 2.260739 3.451924 4.593540 4.282169 0.000000 6 H 3.341085 4.614070 5.868677 5.167409 1.421555 7 H 3.216470 4.250537 5.100580 5.289812 1.421696 8 Cl 2.227850 3.412415 4.699880 3.457361 3.372686 9 Cl 2.223504 3.411658 3.695760 4.739656 3.453928 10 C 3.125773 1.921577 2.602342 2.605185 2.891080 11 H 3.409349 2.459798 2.718835 3.462194 3.092100 12 H 4.114766 2.508941 2.910682 2.711626 3.859022 13 C 3.117654 2.893853 3.964916 3.371246 1.919882 14 H 3.376882 3.094169 4.319743 3.119135 2.457533 15 H 4.113796 3.861345 4.765079 4.311438 2.508317 6 7 8 9 10 6 H 0.000000 7 H 2.228482 0.000000 8 Cl 3.661342 4.720854 0.000000 9 Cl 4.713273 3.523784 4.316963 0.000000 10 C 3.967741 3.344864 4.385952 4.100212 0.000000 11 H 4.313206 3.084306 5.079604 3.751224 1.095182 12 H 4.768930 4.289986 5.106825 5.118465 1.092901 13 C 2.603904 2.600587 3.972682 4.481479 1.550921 14 H 2.734532 3.463938 3.570407 5.133310 2.187394 15 H 2.898635 2.718513 4.986867 5.232388 2.178578 11 12 13 14 15 11 H 0.000000 12 H 1.776640 0.000000 13 C 2.187415 2.178927 0.000000 14 H 3.092333 2.525306 1.095000 0.000000 15 H 2.524298 2.504236 1.092916 1.777392 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 -0.707984 0.198722 -0.005991 2 15 0 0.630032 -0.486452 -1.693734 3 1 0 0.466993 -1.600590 -2.561787 4 1 0 1.283014 0.471722 -2.515812 5 15 0 0.753302 0.055959 1.713080 6 1 0 1.170434 1.072186 2.615356 7 1 0 0.805868 -1.123507 2.505113 8 17 0 -0.566815 2.399589 -0.321545 9 17 0 -1.881323 -1.666459 0.291233 10 6 0 2.081572 -1.086428 -0.586703 11 1 0 1.806719 -2.090755 -0.247281 12 1 0 2.993186 -1.158522 -1.185198 13 6 0 2.323819 -0.154398 0.629025 14 1 0 2.591955 0.851606 0.289784 15 1 0 3.141365 -0.547223 1.238756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9123062 0.8837100 0.7462936 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.06214-100.76730-100.76594 -76.58520 -76.58513 Alpha occ. eigenvalues -- -35.69774 -31.07148 -31.04279 -31.02678 -10.19014 Alpha occ. eigenvalues -- -10.18929 -9.33345 -9.33192 -7.10231 -7.10109 Alpha occ. eigenvalues -- -7.09679 -7.09566 -7.09558 -7.09441 -6.57137 Alpha occ. eigenvalues -- -6.57131 -4.73410 -4.73389 -4.73368 -4.73353 Alpha occ. eigenvalues -- -4.73026 -4.73019 -4.05720 -2.66163 -2.61638 Alpha occ. eigenvalues -- -2.58931 -0.83447 -0.76308 -0.75660 -0.73610 Alpha occ. eigenvalues -- -0.67624 -0.62134 -0.50513 -0.50461 -0.46707 Alpha occ. eigenvalues -- -0.43605 -0.41210 -0.40482 -0.39470 -0.38482 Alpha occ. eigenvalues -- -0.34204 -0.33362 -0.32415 -0.31995 -0.30208 Alpha occ. eigenvalues -- -0.29230 -0.28699 -0.25552 -0.24412 -0.23357 Alpha occ. eigenvalues -- -0.20656 Alpha virt. eigenvalues -- -0.11244 -0.02504 0.01029 0.01244 0.01714 Alpha virt. eigenvalues -- 0.03853 0.03907 0.05481 0.06507 0.10318 Alpha virt. eigenvalues -- 0.10829 0.12342 0.13679 0.14292 0.16186 Alpha virt. eigenvalues -- 0.17640 0.19933 0.20034 0.23889 0.31921 Alpha virt. eigenvalues -- 0.40118 0.42121 0.43584 0.45839 0.46882 Alpha virt. eigenvalues -- 0.47947 0.58895 0.60091 0.65386 0.66226 Alpha virt. eigenvalues -- 0.69572 0.71020 0.73064 0.74592 0.76604 Alpha virt. eigenvalues -- 0.76924 0.79111 0.84074 0.84390 0.87170 Alpha virt. eigenvalues -- 0.89346 0.94649 0.96352 1.00582 1.01670 Alpha virt. eigenvalues -- 1.02058 1.06692 1.07192 1.10191 1.11572 Alpha virt. eigenvalues -- 1.71700 1.89478 1.96112 3.05009 3.09512 Alpha virt. eigenvalues -- 3.10168 3.15384 3.16506 23.75882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.109395 0.045889 -0.008854 -0.007044 0.048353 -0.007745 2 P 0.045889 14.323520 0.289956 0.284488 -0.073807 0.000017 3 H -0.008854 0.289956 0.734461 -0.030874 0.000007 0.000000 4 H -0.007044 0.284488 -0.030874 0.728372 0.000532 -0.000003 5 P 0.048353 -0.073807 0.000007 0.000532 14.323884 0.287648 6 H -0.007745 0.000017 0.000000 -0.000003 0.287648 0.736124 7 H -0.007634 0.000520 -0.000004 0.000000 0.283685 -0.031218 8 Cl 0.220127 -0.047500 0.000131 0.001103 -0.048570 0.000281 9 Cl 0.219763 -0.045590 0.000397 0.000138 -0.044563 0.000103 10 C -0.001411 0.070840 -0.028359 -0.026209 -0.046273 0.001435 11 H 0.007504 -0.037493 -0.002609 0.001206 -0.003876 -0.000031 12 H -0.000928 -0.024068 -0.000056 -0.002188 0.004620 -0.000012 13 C -0.003762 -0.045964 0.001427 0.000217 0.071058 -0.028764 14 H 0.007615 -0.003504 -0.000027 0.000746 -0.037059 -0.002555 15 H -0.000671 0.004630 -0.000012 -0.000021 -0.023902 -0.000076 7 8 9 10 11 12 1 Ni -0.007634 0.220127 0.219763 -0.001411 0.007504 -0.000928 2 P 0.000520 -0.047500 -0.045590 0.070840 -0.037493 -0.024068 3 H -0.000004 0.000131 0.000397 -0.028359 -0.002609 -0.000056 4 H 0.000000 0.001103 0.000138 -0.026209 0.001206 -0.002188 5 P 0.283685 -0.048570 -0.044563 -0.046273 -0.003876 0.004620 6 H -0.031218 0.000281 0.000103 0.001435 -0.000031 -0.000012 7 H 0.731251 0.000173 0.001097 0.000066 0.000927 -0.000024 8 Cl 0.000173 17.252026 0.000818 0.000416 -0.000007 -0.000020 9 Cl 0.001097 0.000818 17.245738 -0.000200 0.000712 -0.000009 10 C 0.000066 0.000416 -0.000200 5.865913 0.355684 0.354365 11 H 0.000927 -0.000007 0.000712 0.355684 0.463796 -0.021212 12 H -0.000024 -0.000020 -0.000009 0.354365 -0.021212 0.475216 13 C -0.025483 -0.000504 0.000360 0.207028 -0.033683 -0.034480 14 H 0.001258 0.001430 -0.000009 -0.033458 0.002560 -0.002626 15 H -0.002117 -0.000009 -0.000013 -0.034515 -0.002664 -0.001972 13 14 15 1 Ni -0.003762 0.007615 -0.000671 2 P -0.045964 -0.003504 0.004630 3 H 0.001427 -0.000027 -0.000012 4 H 0.000217 0.000746 -0.000021 5 P 0.071058 -0.037059 -0.023902 6 H -0.028764 -0.002555 -0.000076 7 H -0.025483 0.001258 -0.002117 8 Cl -0.000504 0.001430 -0.000009 9 Cl 0.000360 -0.000009 -0.000013 10 C 0.207028 -0.033458 -0.034515 11 H -0.033683 0.002560 -0.002664 12 H -0.034480 -0.002626 -0.001972 13 C 5.870617 0.354714 0.353488 14 H 0.354714 0.458926 -0.021009 15 H 0.353488 -0.021009 0.476191 Mulliken charges: 1 1 Ni 0.379402 2 P 0.258068 3 H 0.044415 4 H 0.049536 5 P 0.258263 6 H 0.044797 7 H 0.047501 8 Cl -0.379897 9 Cl -0.378743 10 C -0.685323 11 H 0.269186 12 H 0.253393 13 C -0.686270 14 H 0.272998 15 H 0.252674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.379402 2 P 0.352019 5 P 0.350562 8 Cl -0.379897 9 Cl -0.378743 10 C -0.162745 13 C -0.160598 Electronic spatial extent (au): = 1894.4008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3667 Y= -2.1632 Z= 0.0762 Tot= 7.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0095 YY= -97.6097 ZZ= -72.6517 XY= -5.5793 XZ= 1.2385 YZ= 4.3385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0808 YY= -13.5194 ZZ= 11.4386 XY= -5.5793 XZ= 1.2385 YZ= 4.3385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9649 YYY= -15.8172 ZZZ= 0.1495 XYY= 14.0675 XXY= 10.7619 XXZ= -1.2040 XZZ= 3.5082 YZZ= -1.0786 YYZ= 1.1627 XYZ= -1.3410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.8435 YYYY= -984.5917 ZZZZ= -658.7932 XXXY= -31.4751 XXXZ= 4.2890 YYYX= -8.4765 YYYZ= 12.3812 ZZZX= 2.3079 ZZZY= 8.1766 XXYY= -329.4867 XXZZ= -270.0160 YYZZ= -266.9060 XXYZ= 4.3847 YYXZ= 0.9288 ZZXY= -3.1191 N-N= 1.003235342459D+03 E-N=-9.566876063521D+03 KE= 3.164693259754D+03 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|3-21G|C2H8Cl2Ni1P2|HJK114|1 3-May-2016|0||# opt b3lyp/3-21g geom=connectivity||DPE_OPTIMISE_TD_NIC L4_321G||0,1|Ni,0.1548179518,0.3539364336,-0.2429536971|P,-0.503294461 2,0.0285489035,1.8946232286|H,0.0306029941,0.5929163545,3.0853559706|H ,-1.8840158621,-0.1202096106,2.1975672853|P,0.6935925157,-1.7705255119 ,-0.7973228892|H,0.1829860386,-2.5730846971,-1.8537315107|H,2.03589977 18,-2.2204470761,-0.6669344443|Cl,-1.8470670557,0.4071173956,-1.219142 3579|Cl,2.1724259134,1.2077058239,0.1369207024|C,0.111980839,-1.786471 8041,2.0346057725|H,1.1829300816,-1.7255993776,2.2554812788|H,-0.38867 64588,-2.2794740993,2.8716987125|C,-0.1243460543,-2.5942024859,0.73188 62659|H,-1.1946293333,-2.649326119,0.5072070324|H,0.2604462994,-3.6100 679595,0.8519567503||Version=EM64W-G09RevD.01|State=1-A|HF=-3176.94732 52|RMSD=4.827e-009|RMSF=1.025e-005|Dipole=-0.1298107,-2.5352079,1.6374 208|Quadrupole=-9.419548,4.1005981,5.31895,-3.4958934,-5.8447035,1.741 6394|PG=C01 [X(C2H8Cl2Ni1P2)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 10 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 15:56:39 2016.