Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5252. 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_631GD.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=(conver=9) ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- DPE_OPTIMISE_TD_NICL4_321G -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni -0.70798 0.19872 -0.00599 P 0.63003 -0.48645 -1.69373 H 0.46699 -1.60059 -2.56179 H 1.28301 0.47172 -2.51581 P 0.7533 0.05596 1.71308 H 1.17043 1.07219 2.61536 H 0.80587 -1.12351 2.50511 Cl -0.56682 2.39959 -0.32155 Cl -1.88132 -1.66646 0.29123 C 2.08157 -1.08643 -0.5867 H 1.80672 -2.09076 -0.24728 H 2.99319 -1.15852 -1.1852 C 2.32382 -0.1544 0.62903 H 2.59196 0.85161 0.28978 H 3.14137 -0.54722 1.23876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2601 estimate D2E/DX2 ! ! R2 R(1,5) 2.2607 estimate D2E/DX2 ! ! R3 R(1,8) 2.2279 estimate D2E/DX2 ! ! R4 R(1,9) 2.2235 estimate D2E/DX2 ! ! R5 R(2,3) 1.4218 estimate D2E/DX2 ! ! R6 R(2,4) 1.4214 estimate D2E/DX2 ! ! R7 R(2,10) 1.9216 estimate D2E/DX2 ! ! R8 R(5,6) 1.4216 estimate D2E/DX2 ! ! R9 R(5,7) 1.4217 estimate D2E/DX2 ! ! R10 R(5,13) 1.9199 estimate D2E/DX2 ! ! R11 R(10,11) 1.0952 estimate D2E/DX2 ! ! R12 R(10,12) 1.0929 estimate D2E/DX2 ! ! R13 R(10,13) 1.5509 estimate D2E/DX2 ! ! R14 R(13,14) 1.095 estimate D2E/DX2 ! ! R15 R(13,15) 1.0929 estimate D2E/DX2 ! ! A1 A(2,1,5) 99.5567 estimate D2E/DX2 ! ! A2 A(2,1,8) 98.9865 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.0861 estimate D2E/DX2 ! ! A4 A(5,1,8) 97.4193 estimate D2E/DX2 ! ! A5 A(5,1,9) 100.747 estimate D2E/DX2 ! ! A6 A(8,1,9) 151.7704 estimate D2E/DX2 ! ! A7 A(1,2,3) 128.7261 estimate D2E/DX2 ! ! A8 A(1,2,4) 119.9669 estimate D2E/DX2 ! ! A9 A(1,2,10) 96.4103 estimate D2E/DX2 ! ! A10 A(3,2,4) 103.1688 estimate D2E/DX2 ! ! A11 A(3,2,10) 101.1682 estimate D2E/DX2 ! ! A12 A(4,2,10) 101.3414 estimate D2E/DX2 ! ! A13 A(1,5,6) 128.8409 estimate D2E/DX2 ! ! A14 A(1,5,7) 119.9942 estimate D2E/DX2 ! ! A15 A(1,5,13) 96.1028 estimate D2E/DX2 ! ! A16 A(6,5,7) 103.2159 estimate D2E/DX2 ! ! A17 A(6,5,13) 101.3427 estimate D2E/DX2 ! ! A18 A(7,5,13) 101.1525 estimate D2E/DX2 ! ! A19 A(2,10,11) 105.9799 estimate D2E/DX2 ! ! A20 A(2,10,12) 109.5845 estimate D2E/DX2 ! ! A21 A(2,10,13) 112.4543 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.576 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.3257 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.7929 estimate D2E/DX2 ! ! A25 A(5,13,10) 112.3761 estimate D2E/DX2 ! ! A26 A(5,13,14) 105.9372 estimate D2E/DX2 ! ! A27 A(5,13,15) 109.6508 estimate D2E/DX2 ! ! A28 A(10,13,14) 110.3349 estimate D2E/DX2 ! ! A29 A(10,13,15) 109.7648 estimate D2E/DX2 ! ! A30 A(14,13,15) 108.6558 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 120.0324 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -96.8903 estimate D2E/DX2 ! ! D3 D(5,1,2,10) 10.1598 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -140.8072 estimate D2E/DX2 ! ! D5 D(8,1,2,4) 2.2701 estimate D2E/DX2 ! ! D6 D(8,1,2,10) 109.3203 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 17.4158 estimate D2E/DX2 ! ! D8 D(9,1,2,4) 160.4931 estimate D2E/DX2 ! ! D9 D(9,1,2,10) -92.4567 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 122.5138 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -94.0032 estimate D2E/DX2 ! ! D12 D(2,1,5,13) 12.6345 estimate D2E/DX2 ! ! D13 D(8,1,5,6) 22.0472 estimate D2E/DX2 ! ! D14 D(8,1,5,7) 165.5302 estimate D2E/DX2 ! ! D15 D(8,1,5,13) -87.8321 estimate D2E/DX2 ! ! D16 D(9,1,5,6) -136.2441 estimate D2E/DX2 ! ! D17 D(9,1,5,7) 7.2389 estimate D2E/DX2 ! ! D18 D(9,1,5,13) 113.8766 estimate D2E/DX2 ! ! D19 D(1,2,10,11) 82.0135 estimate D2E/DX2 ! ! D20 D(1,2,10,12) -161.0118 estimate D2E/DX2 ! ! D21 D(1,2,10,13) -38.6043 estimate D2E/DX2 ! ! D22 D(3,2,10,11) -49.5819 estimate D2E/DX2 ! ! D23 D(3,2,10,12) 67.3928 estimate D2E/DX2 ! ! D24 D(3,2,10,13) -170.1998 estimate D2E/DX2 ! ! D25 D(4,2,10,11) -155.6299 estimate D2E/DX2 ! ! D26 D(4,2,10,12) -38.6551 estimate D2E/DX2 ! ! D27 D(4,2,10,13) 83.7523 estimate D2E/DX2 ! ! D28 D(1,5,13,10) -40.4638 estimate D2E/DX2 ! ! D29 D(1,5,13,14) 80.0925 estimate D2E/DX2 ! ! D30 D(1,5,13,15) -162.8291 estimate D2E/DX2 ! ! D31 D(6,5,13,10) -172.1267 estimate D2E/DX2 ! ! D32 D(6,5,13,14) -51.5705 estimate D2E/DX2 ! ! D33 D(6,5,13,15) 65.5079 estimate D2E/DX2 ! ! D34 D(7,5,13,10) 81.7796 estimate D2E/DX2 ! ! D35 D(7,5,13,14) -157.6642 estimate D2E/DX2 ! ! D36 D(7,5,13,15) -40.5858 estimate D2E/DX2 ! ! D37 D(2,10,13,5) 56.4548 estimate D2E/DX2 ! ! D38 D(2,10,13,14) -61.5307 estimate D2E/DX2 ! ! D39 D(2,10,13,15) 178.7557 estimate D2E/DX2 ! ! D40 D(11,10,13,5) -61.6283 estimate D2E/DX2 ! ! D41 D(11,10,13,14) -179.6138 estimate D2E/DX2 ! ! D42 D(11,10,13,15) 60.6725 estimate D2E/DX2 ! ! D43 D(12,10,13,5) 178.7445 estimate D2E/DX2 ! ! D44 D(12,10,13,14) 60.759 estimate D2E/DX2 ! ! D45 D(12,10,13,15) -58.9547 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 -0.707984 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.260139 0.000000 3 H 3.339190 1.421760 0.000000 4 H 3.215245 1.421371 2.227663 0.000000 5 P 2.260740 3.451925 4.593541 4.282170 0.000000 6 H 3.341086 4.614070 5.868677 5.167409 1.421555 7 H 3.216470 4.250538 5.100580 5.289812 1.421696 8 Cl 2.227851 3.412415 4.699880 3.457361 3.372686 9 Cl 2.223503 3.411659 3.695761 4.739657 3.453928 10 C 3.125773 1.921577 2.602342 2.605185 2.891081 11 H 3.409348 2.459798 2.718835 3.462194 3.092100 12 H 4.114766 2.508941 2.910682 2.711626 3.859023 13 C 3.117654 2.893853 3.964916 3.371246 1.919883 14 H 3.376883 3.094169 4.319744 3.119136 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 2.228481 0.000000 8 Cl 3.661341 4.720854 0.000000 9 Cl 4.713273 3.523784 4.316964 0.000000 10 C 3.967741 3.344865 4.385952 4.100213 0.000000 11 H 4.313206 3.084306 5.079603 3.751224 1.095182 12 H 4.768930 4.289986 5.106825 5.118465 1.092902 13 C 2.603904 2.600587 3.972681 4.481479 1.550922 14 H 2.734532 3.463937 3.570406 5.133310 2.187395 15 H 2.898635 2.718512 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 2.524297 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 0.198723 -0.005991 2 15 0 0.630031 -0.486453 -1.693734 3 1 0 0.466991 -1.600591 -2.561787 4 1 0 1.283015 0.471720 -2.515812 5 15 0 0.753302 0.055958 1.713080 6 1 0 1.170436 1.072184 2.615356 7 1 0 0.805866 -1.123508 2.505113 8 17 0 -0.566811 2.399590 -0.321545 9 17 0 -1.881326 -1.666456 0.291233 10 6 0 2.081570 -1.086431 -0.586703 11 1 0 1.806716 -2.090758 -0.247281 12 1 0 2.993184 -1.158527 -1.185198 13 6 0 2.323819 -0.154402 0.629025 14 1 0 2.591956 0.851602 0.289784 15 1 0 3.141364 -0.547228 1.238756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9123061 0.8837098 0.7462936 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.2352724959 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.32417813 A.U. after 20 cycles NFock= 20 Conv=0.92D-09 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.87200-101.48937-101.48804 -77.13591 -77.13575 Alpha occ. eigenvalues -- -35.82569 -31.27618 -31.24878 -31.23582 -10.24566 Alpha occ. eigenvalues -- -10.24498 -9.40608 -9.40476 -7.16690 -7.16558 Alpha occ. eigenvalues -- -7.16222 -7.16136 -7.16092 -7.16003 -6.60772 Alpha occ. eigenvalues -- -6.60757 -4.76969 -4.76963 -4.76956 -4.76946 Alpha occ. eigenvalues -- -4.76622 -4.76606 -4.03471 -2.65642 -2.61487 Alpha occ. eigenvalues -- -2.59414 -0.81990 -0.75731 -0.75189 -0.71817 Alpha occ. eigenvalues -- -0.66027 -0.61098 -0.49457 -0.49115 -0.45573 Alpha occ. eigenvalues -- -0.42713 -0.40279 -0.39221 -0.38292 -0.37510 Alpha occ. eigenvalues -- -0.33521 -0.33341 -0.32910 -0.32781 -0.30195 Alpha occ. eigenvalues -- -0.28983 -0.28758 -0.25703 -0.25438 -0.24874 Alpha occ. eigenvalues -- -0.21285 Alpha virt. eigenvalues -- -0.12224 -0.02827 0.00856 0.01381 0.02040 Alpha virt. eigenvalues -- 0.03785 0.05220 0.06015 0.07336 0.09656 Alpha virt. eigenvalues -- 0.10021 0.10445 0.12981 0.14311 0.14560 Alpha virt. eigenvalues -- 0.18057 0.20185 0.21143 0.24097 0.28884 Alpha virt. eigenvalues -- 0.30005 0.30933 0.33036 0.35053 0.35707 Alpha virt. eigenvalues -- 0.37243 0.43233 0.44700 0.45567 0.50098 Alpha virt. eigenvalues -- 0.50675 0.51783 0.56574 0.56907 0.57588 Alpha virt. eigenvalues -- 0.58377 0.58831 0.61720 0.62789 0.65370 Alpha virt. eigenvalues -- 0.66975 0.68216 0.69841 0.72873 0.74491 Alpha virt. eigenvalues -- 0.75658 0.76482 0.78069 0.78121 0.83836 Alpha virt. eigenvalues -- 0.86166 0.87625 0.87678 0.89023 0.90979 Alpha virt. eigenvalues -- 0.91278 0.92394 0.92449 0.94964 0.96555 Alpha virt. eigenvalues -- 0.96735 0.97241 0.97747 1.00732 1.02354 Alpha virt. eigenvalues -- 1.03717 1.07516 1.10504 1.14004 1.23272 Alpha virt. eigenvalues -- 1.27113 1.36308 1.49321 1.54529 1.55439 Alpha virt. eigenvalues -- 1.82181 1.85482 1.89028 1.91684 1.93591 Alpha virt. eigenvalues -- 1.96422 2.04565 2.08565 2.14166 2.17439 Alpha virt. eigenvalues -- 2.25571 2.26694 2.34210 2.35233 2.35616 Alpha virt. eigenvalues -- 2.37653 2.39864 2.43152 2.48366 2.55720 Alpha virt. eigenvalues -- 3.40838 3.43039 4.11736 4.33094 4.33667 Alpha virt. eigenvalues -- 4.35707 32.57699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 26.756232 0.212196 -0.001790 -0.001177 0.212690 0.000048 2 P 0.212196 13.953236 0.291292 0.292758 -0.053693 0.000155 3 H -0.001790 0.291292 0.723084 -0.031968 0.000162 -0.000001 4 H -0.001177 0.292758 -0.031968 0.718202 0.000690 0.000001 5 P 0.212690 -0.053693 0.000162 0.000690 13.955211 0.289133 6 H 0.000048 0.000155 -0.000001 0.000001 0.289133 0.722632 7 H -0.003005 0.000741 0.000000 -0.000004 0.293432 -0.032026 8 Cl 0.240345 -0.018689 0.000361 -0.000620 -0.016034 -0.000500 9 Cl 0.248306 -0.017480 -0.000401 0.000334 -0.020346 0.000303 10 C -0.018901 0.253538 -0.022455 -0.022582 -0.030406 0.002097 11 H 0.004131 -0.037297 -0.002543 0.001614 -0.006946 -0.000064 12 H -0.000030 -0.021936 -0.000428 -0.002659 0.006145 -0.000025 13 C -0.020673 -0.030576 0.002098 -0.001804 0.253387 -0.022447 14 H 0.004384 -0.006549 -0.000057 0.001417 -0.036717 -0.002518 15 H 0.000135 0.006217 -0.000024 -0.000049 -0.021693 -0.000481 7 8 9 10 11 12 1 Ni -0.003005 0.240345 0.248306 -0.018901 0.004131 -0.000030 2 P 0.000741 -0.018689 -0.017480 0.253538 -0.037297 -0.021936 3 H 0.000000 0.000361 -0.000401 -0.022455 -0.002543 -0.000428 4 H -0.000004 -0.000620 0.000334 -0.022582 0.001614 -0.002659 5 P 0.293432 -0.016034 -0.020346 -0.030406 -0.006946 0.006145 6 H -0.032026 -0.000500 0.000303 0.002097 -0.000064 -0.000025 7 H 0.720813 0.000389 -0.000456 -0.002078 0.001688 -0.000051 8 Cl 0.000389 17.187673 0.000687 -0.000386 -0.000020 -0.000042 9 Cl -0.000456 0.000687 17.179290 -0.002069 0.000655 -0.000008 10 C -0.002078 -0.000386 -0.002069 5.316482 0.372552 0.357479 11 H 0.001688 -0.000020 0.000655 0.372552 0.513249 -0.027232 12 H -0.000051 -0.000042 -0.000008 0.357479 -0.027232 0.535204 13 C -0.022297 -0.003082 -0.000100 0.321610 -0.029763 -0.032999 14 H 0.001688 0.001382 -0.000023 -0.029712 0.004053 -0.004095 15 H -0.002549 0.000001 -0.000028 -0.033172 -0.004170 -0.002884 13 14 15 1 Ni -0.020673 0.004384 0.000135 2 P -0.030576 -0.006549 0.006217 3 H 0.002098 -0.000057 -0.000024 4 H -0.001804 0.001417 -0.000049 5 P 0.253387 -0.036717 -0.021693 6 H -0.022447 -0.002518 -0.000481 7 H -0.022297 0.001688 -0.002549 8 Cl -0.003082 0.001382 0.000001 9 Cl -0.000100 -0.000023 -0.000028 10 C 0.321610 -0.029712 -0.033172 11 H -0.029763 0.004053 -0.004170 12 H -0.032999 -0.004095 -0.002884 13 C 5.319854 0.372363 0.356179 14 H 0.372363 0.508162 -0.027149 15 H 0.356179 -0.027149 0.536924 Mulliken charges: 1 1 Ni 0.367108 2 P 0.176088 3 H 0.042669 4 H 0.045847 5 P 0.174982 6 H 0.043693 7 H 0.043715 8 Cl -0.391464 9 Cl -0.388663 10 C -0.461999 11 H 0.210095 12 H 0.193561 13 C -0.461748 14 H 0.213372 15 H 0.192742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.367108 2 P 0.264604 5 P 0.262390 8 Cl -0.391464 9 Cl -0.388663 10 C -0.058342 13 C -0.055633 Electronic spatial extent (au): = 1887.8284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9689 Y= -2.0401 Z= 0.0692 Tot= 7.2618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6181 YY= -92.5028 ZZ= -71.3095 XY= -4.6211 XZ= 1.0628 YZ= 3.7505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5254 YY= -11.3593 ZZ= 9.8340 XY= -4.6211 XZ= 1.0628 YZ= 3.7505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6463 YYY= -12.0579 ZZZ= 0.1164 XYY= 10.6873 XXY= 8.1906 XXZ= -0.9956 XZZ= 2.1438 YZZ= -0.6618 YYZ= 0.9415 XYZ= -1.1318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -929.1760 YYYY= -940.4330 ZZZZ= -642.0326 XXXY= -24.4179 XXXZ= 2.5351 YYYX= -6.2948 YYYZ= 9.0480 ZZZX= 2.2167 ZZZY= 8.2102 XXYY= -317.2696 XXZZ= -267.4323 YYZZ= -258.8848 XXYZ= 2.5640 YYXZ= 1.1254 ZZXY= -1.3943 N-N= 1.003235272496D+03 E-N=-9.604757605836D+03 KE= 3.183821789257D+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 -0.004091709 0.001598890 -0.000181338 2 15 0.003987166 0.000500247 0.011631286 3 1 0.001951338 0.004175437 0.001783745 4 1 -0.001722661 -0.004979887 0.000257741 5 15 0.003243365 -0.002401149 -0.011800484 6 1 -0.000424819 -0.004529435 -0.001896568 7 1 0.001058240 0.005178354 0.000054314 8 17 0.004261967 -0.013814392 0.001782892 9 17 0.011816729 0.008851916 -0.001459265 10 6 -0.010068438 0.007770691 -0.004340395 11 1 0.000268749 -0.000301912 -0.000621308 12 1 0.000678473 -0.001087719 -0.000132731 13 6 -0.012509819 -0.001668340 0.004132157 14 1 0.000410915 0.000142852 0.000655969 15 1 0.001140503 0.000564449 0.000133985 ------------------------------------------------------------------- Cartesian Forces: Max 0.013814392 RMS 0.005216447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013856027 RMS 0.003560269 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 --- 0.00532 0.01314 0.03211 0.03471 0.04441 Eigenvalues --- 0.04830 0.05313 0.05784 0.05948 0.06227 Eigenvalues --- 0.06278 0.07039 0.07657 0.07677 0.08155 Eigenvalues --- 0.08171 0.10016 0.10442 0.11244 0.12034 Eigenvalues --- 0.12138 0.12297 0.12762 0.12817 0.12895 Eigenvalues --- 0.13872 0.18228 0.18279 0.19438 0.20768 Eigenvalues --- 0.20828 0.20832 0.20840 0.20851 0.26944 Eigenvalues --- 0.34221 0.34241 0.34478 0.34479 RFO step: Lambda=-7.73028704D-03 EMin= 5.31716877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03471914 RMS(Int)= 0.00032158 Iteration 2 RMS(Cart)= 0.00040823 RMS(Int)= 0.00001857 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27104 -0.00948 0.00000 -0.06939 -0.06938 4.20166 R2 4.27218 -0.00951 0.00000 -0.06961 -0.06960 4.20258 R3 4.21003 -0.01363 0.00000 -0.10070 -0.10070 4.10933 R4 4.20181 -0.01386 0.00000 -0.10138 -0.10138 4.10043 R5 2.68674 -0.00458 0.00000 -0.02122 -0.02122 2.66552 R6 2.68600 -0.00430 0.00000 -0.01988 -0.01988 2.66612 R7 3.63125 -0.01237 0.00000 -0.06772 -0.06773 3.56352 R8 2.68635 -0.00457 0.00000 -0.02113 -0.02113 2.66522 R9 2.68662 -0.00423 0.00000 -0.01957 -0.01957 2.66705 R10 3.62805 -0.01226 0.00000 -0.06688 -0.06689 3.56117 R11 2.06959 0.00002 0.00000 0.00005 0.00005 2.06964 R12 2.06528 0.00071 0.00000 0.00201 0.00201 2.06730 R13 2.93082 -0.00321 0.00000 -0.01308 -0.01310 2.91771 R14 2.06925 0.00003 0.00000 0.00008 0.00008 2.06933 R15 2.06531 0.00072 0.00000 0.00206 0.00206 2.06737 A1 1.73759 0.00054 0.00000 0.00544 0.00551 1.74310 A2 1.72764 -0.00229 0.00000 -0.01719 -0.01718 1.71046 A3 1.72938 -0.00205 0.00000 -0.01484 -0.01484 1.71454 A4 1.70029 -0.00203 0.00000 -0.01437 -0.01435 1.68594 A5 1.75837 -0.00248 0.00000 -0.01894 -0.01894 1.73943 A6 2.64889 0.00681 0.00000 0.04990 0.04992 2.69881 A7 2.24669 0.00113 0.00000 0.00651 0.00650 2.25320 A8 2.09382 0.00135 0.00000 0.02043 0.02040 2.11422 A9 1.68268 -0.00072 0.00000 -0.00079 -0.00080 1.68188 A10 1.80064 -0.00211 0.00000 -0.02411 -0.02413 1.77651 A11 1.76572 -0.00028 0.00000 -0.00597 -0.00596 1.75976 A12 1.76874 0.00048 0.00000 0.00190 0.00182 1.77056 A13 2.24870 0.00112 0.00000 0.00630 0.00630 2.25500 A14 2.09429 0.00137 0.00000 0.02090 0.02087 2.11517 A15 1.67731 -0.00071 0.00000 -0.00064 -0.00064 1.67667 A16 1.80146 -0.00216 0.00000 -0.02473 -0.02474 1.77672 A17 1.76876 -0.00028 0.00000 -0.00577 -0.00577 1.76299 A18 1.76544 0.00052 0.00000 0.00227 0.00219 1.76763 A19 1.84970 0.00014 0.00000 -0.00330 -0.00328 1.84642 A20 1.91261 -0.00043 0.00000 0.00474 0.00473 1.91734 A21 1.96270 0.00050 0.00000 0.00025 0.00021 1.96291 A22 1.89501 -0.00039 0.00000 -0.00762 -0.00762 1.88739 A23 1.92555 -0.00027 0.00000 0.00102 0.00102 1.92657 A24 1.91625 0.00039 0.00000 0.00434 0.00434 1.92059 A25 1.96133 0.00039 0.00000 -0.00041 -0.00045 1.96088 A26 1.84895 0.00018 0.00000 -0.00298 -0.00297 1.84599 A27 1.91377 -0.00038 0.00000 0.00483 0.00483 1.91860 A28 1.92571 -0.00023 0.00000 0.00148 0.00149 1.92719 A29 1.91576 0.00041 0.00000 0.00416 0.00416 1.91992 A30 1.89640 -0.00041 0.00000 -0.00761 -0.00761 1.88879 D1 2.09496 -0.00036 0.00000 -0.00499 -0.00499 2.08997 D2 -1.69105 -0.00031 0.00000 -0.00668 -0.00669 -1.69775 D3 0.17732 0.00021 0.00000 0.00109 0.00111 0.17844 D4 -2.45755 -0.00279 0.00000 -0.02215 -0.02216 -2.47971 D5 0.03962 -0.00274 0.00000 -0.02384 -0.02386 0.01576 D6 1.90800 -0.00223 0.00000 -0.01608 -0.01606 1.89194 D7 0.30396 0.00252 0.00000 0.01659 0.01658 0.32055 D8 2.80113 0.00257 0.00000 0.01490 0.01488 2.81602 D9 -1.61367 0.00308 0.00000 0.02267 0.02269 -1.59099 D10 2.13827 -0.00026 0.00000 -0.00458 -0.00459 2.13368 D11 -1.64067 -0.00027 0.00000 -0.00702 -0.00704 -1.64771 D12 0.22051 0.00029 0.00000 0.00121 0.00123 0.22174 D13 0.38480 0.00240 0.00000 0.01499 0.01499 0.39979 D14 2.88905 0.00239 0.00000 0.01256 0.01254 2.90158 D15 -1.53296 0.00295 0.00000 0.02079 0.02081 -1.51215 D16 -2.37791 -0.00279 0.00000 -0.02273 -0.02273 -2.40064 D17 0.12634 -0.00280 0.00000 -0.02517 -0.02519 0.10116 D18 1.98752 -0.00224 0.00000 -0.01694 -0.01691 1.97061 D19 1.43141 0.00042 0.00000 0.00400 0.00400 1.43541 D20 -2.81019 -0.00018 0.00000 -0.00437 -0.00437 -2.81455 D21 -0.67377 0.00036 0.00000 0.00474 0.00476 -0.66902 D22 -0.86537 -0.00044 0.00000 -0.00074 -0.00073 -0.86610 D23 1.17623 -0.00104 0.00000 -0.00910 -0.00910 1.16712 D24 -2.97055 -0.00049 0.00000 0.00001 0.00002 -2.97053 D25 -2.71625 0.00174 0.00000 0.02574 0.02574 -2.69052 D26 -0.67466 0.00114 0.00000 0.01737 0.01737 -0.65729 D27 1.46175 0.00168 0.00000 0.02649 0.02649 1.48824 D28 -0.70623 0.00036 0.00000 0.00515 0.00517 -0.70106 D29 1.39788 0.00042 0.00000 0.00481 0.00482 1.40269 D30 -2.84190 -0.00017 0.00000 -0.00334 -0.00333 -2.84523 D31 -3.00418 -0.00050 0.00000 0.00051 0.00052 -3.00366 D32 -0.90007 -0.00044 0.00000 0.00016 0.00016 -0.89991 D33 1.14333 -0.00102 0.00000 -0.00798 -0.00798 1.13535 D34 1.42732 0.00172 0.00000 0.02747 0.02747 1.45479 D35 -2.75176 0.00178 0.00000 0.02712 0.02712 -2.72464 D36 -0.70835 0.00119 0.00000 0.01898 0.01897 -0.68938 D37 0.98532 0.00063 0.00000 -0.00405 -0.00404 0.98128 D38 -1.07391 0.00031 0.00000 -0.00102 -0.00102 -1.07493 D39 3.11987 0.00070 0.00000 0.00483 0.00483 3.12471 D40 -1.07562 0.00031 0.00000 -0.00074 -0.00074 -1.07635 D41 -3.13485 -0.00002 0.00000 0.00228 0.00229 -3.13256 D42 1.05893 0.00038 0.00000 0.00814 0.00814 1.06708 D43 3.11968 0.00071 0.00000 0.00531 0.00531 3.12499 D44 1.06044 0.00039 0.00000 0.00833 0.00834 1.06878 D45 -1.02895 0.00078 0.00000 0.01418 0.01419 -1.01476 Item Value Threshold Converged? Maximum Force 0.013856 0.000450 NO RMS Force 0.003560 0.000300 NO Maximum Displacement 0.185208 0.001800 NO RMS Displacement 0.034594 0.001200 NO Predicted change in Energy=-4.081207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.685697 0.193248 -0.006240 2 15 0 0.626855 -0.477310 -1.670926 3 1 0 0.473222 -1.581110 -2.535575 4 1 0 1.279653 0.454051 -2.505747 5 15 0 0.746263 0.051083 1.689357 6 1 0 1.166068 1.053696 2.588073 7 1 0 0.811470 -1.105198 2.495983 8 17 0 -0.495004 2.337287 -0.315193 9 17 0 -1.783315 -1.655233 0.288085 10 6 0 2.051361 -1.071566 -0.587580 11 1 0 1.774059 -2.077921 -0.256166 12 1 0 2.964819 -1.149197 -1.184517 13 6 0 2.290925 -0.151630 0.629063 14 1 0 2.559284 0.857178 0.298290 15 1 0 3.112174 -0.541929 1.237389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.223425 0.000000 3 H 3.299845 1.410531 0.000000 4 H 3.190322 1.410853 2.189316 0.000000 5 P 2.223909 3.403668 4.537472 4.248033 0.000000 6 H 3.301495 4.557829 5.802931 5.130252 1.410376 7 H 3.191957 4.217992 5.065321 5.260015 1.411341 8 Cl 2.174562 3.319418 4.606669 3.390356 3.284158 9 Cl 2.169856 3.321769 3.615316 4.651489 3.357654 10 C 3.070700 1.885735 2.558288 2.569515 2.854482 11 H 3.357241 2.424784 2.671086 3.422855 3.061712 12 H 4.064082 2.480746 2.867047 2.675040 3.823848 13 C 3.063140 2.857472 3.919488 3.349113 1.884488 14 H 3.326176 3.064792 4.281086 3.108471 2.423201 15 H 4.063364 3.826131 4.720087 4.284994 2.480620 6 7 8 9 10 6 H 0.000000 7 H 2.189759 0.000000 8 Cl 3.582697 4.632525 0.000000 9 Cl 4.618128 3.451125 4.238385 0.000000 10 C 3.922405 3.323676 4.263620 3.976456 0.000000 11 H 4.273918 3.073612 4.964493 3.623504 1.095208 12 H 4.724477 4.264379 4.988153 4.996940 1.093968 13 C 2.560437 2.565827 3.853275 4.356205 1.543987 14 H 2.687523 3.425730 3.449023 5.017020 2.182386 15 H 2.856169 2.682270 4.869510 5.109446 2.176316 11 12 13 14 15 11 H 0.000000 12 H 1.772646 0.000000 13 C 2.182058 2.176775 0.000000 14 H 3.088496 2.527592 1.095044 0.000000 15 H 2.525971 2.501223 1.094004 1.773441 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 -0.687050 0.272056 -0.007949 2 15 0 0.551805 -0.533888 -1.669067 3 1 0 0.287156 -1.618814 -2.530747 4 1 0 1.297035 0.323510 -2.505731 5 15 0 0.721310 -0.010453 1.689838 6 1 0 1.240382 0.946754 2.586208 7 1 0 0.667410 -1.164949 2.499848 8 17 0 -0.278260 2.384515 -0.322794 9 17 0 -1.967855 -1.453884 0.290287 10 6 0 1.907198 -1.267185 -0.582245 11 1 0 1.528329 -2.238999 -0.248301 12 1 0 2.808533 -1.439400 -1.177814 13 6 0 2.238230 -0.372885 0.632062 14 1 0 2.608452 0.602284 0.298741 15 1 0 3.014782 -0.843142 1.242528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9523792 0.9171794 0.7849119 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1023.3771915186 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998699 0.001197 0.000579 0.050976 Ang= 5.85 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.32927404 A.U. after 18 cycles NFock= 18 Conv=0.86D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002312818 0.001067425 -0.000133764 2 15 -0.001095035 0.001766577 0.004998666 3 1 0.000270672 -0.000277134 -0.000589614 4 1 0.000002288 -0.000567066 -0.001509338 5 15 -0.001789950 -0.001015641 -0.005156526 6 1 0.000386679 0.000091275 0.000576611 7 1 0.000221519 0.000496195 0.001594773 8 17 0.003749096 -0.002413115 0.000352331 9 17 0.004753237 -0.000245637 -0.000149479 10 6 -0.003069446 0.002635834 -0.003224006 11 1 0.000551941 -0.000520967 0.000249454 12 1 0.000552112 -0.000930527 0.000441742 13 6 -0.003899400 -0.000730001 0.003186987 14 1 0.000747812 0.000154597 -0.000201369 15 1 0.000931294 0.000488185 -0.000436468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156526 RMS 0.001956901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005352348 RMS 0.001351806 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= -5.10D-03 DEPred=-4.08D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D-01 7.0954D-01 Trust test= 1.25D+00 RLast= 2.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.01315 0.03121 0.03460 0.04414 Eigenvalues --- 0.04825 0.05295 0.05768 0.05938 0.06128 Eigenvalues --- 0.06213 0.06994 0.07238 0.07702 0.08159 Eigenvalues --- 0.08184 0.08942 0.10110 0.10464 0.11264 Eigenvalues --- 0.12064 0.12246 0.12312 0.12825 0.13814 Eigenvalues --- 0.13917 0.17918 0.18266 0.19455 0.20677 Eigenvalues --- 0.20830 0.20837 0.20848 0.22693 0.27406 Eigenvalues --- 0.34225 0.34247 0.34473 0.34479 RFO step: Lambda=-9.85411187D-04 EMin= 5.30597848D-03 Quartic linear search produced a step of 0.36615. Iteration 1 RMS(Cart)= 0.02687840 RMS(Int)= 0.00029410 Iteration 2 RMS(Cart)= 0.00030838 RMS(Int)= 0.00005503 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20166 -0.00394 -0.02540 -0.01949 -0.04486 4.15680 R2 4.20258 -0.00397 -0.02548 -0.01951 -0.04497 4.15761 R3 4.10933 -0.00210 -0.03687 0.00739 -0.02948 4.07984 R4 4.10043 -0.00222 -0.03712 0.00653 -0.03059 4.06984 R5 2.66552 0.00055 -0.00777 0.00934 0.00157 2.66709 R6 2.66612 0.00052 -0.00728 0.00879 0.00151 2.66763 R7 3.56352 -0.00205 -0.02480 0.00066 -0.02417 3.53936 R8 2.66522 0.00055 -0.00774 0.00931 0.00157 2.66680 R9 2.66705 0.00051 -0.00717 0.00867 0.00151 2.66855 R10 3.56117 -0.00206 -0.02449 0.00052 -0.02400 3.53716 R11 2.06964 0.00041 0.00002 0.00164 0.00166 2.07130 R12 2.06730 0.00029 0.00074 0.00061 0.00135 2.06865 R13 2.91771 0.00113 -0.00480 0.00771 0.00290 2.92061 R14 2.06933 0.00039 0.00003 0.00151 0.00154 2.07088 R15 2.06737 0.00028 0.00075 0.00059 0.00134 2.06871 A1 1.74310 0.00251 0.00202 0.01559 0.01778 1.76089 A2 1.71046 -0.00178 -0.00629 -0.01266 -0.01878 1.69169 A3 1.71454 -0.00196 -0.00543 -0.01441 -0.01966 1.69489 A4 1.68594 -0.00179 -0.00525 -0.01272 -0.01780 1.66814 A5 1.73943 -0.00211 -0.00693 -0.01574 -0.02250 1.71693 A6 2.69881 0.00535 0.01828 0.03962 0.05781 2.75663 A7 2.25320 0.00048 0.00238 -0.00254 -0.00018 2.25302 A8 2.11422 0.00069 0.00747 0.00816 0.01565 2.12987 A9 1.68188 -0.00153 -0.00029 -0.00697 -0.00730 1.67458 A10 1.77651 -0.00099 -0.00883 -0.00572 -0.01456 1.76195 A11 1.75976 0.00061 -0.00218 0.00218 0.00001 1.75977 A12 1.77056 0.00093 0.00067 0.00684 0.00749 1.77805 A13 2.25500 0.00049 0.00231 -0.00249 -0.00020 2.25479 A14 2.11517 0.00067 0.00764 0.00791 0.01557 2.13074 A15 1.67667 -0.00148 -0.00023 -0.00635 -0.00663 1.67004 A16 1.77672 -0.00100 -0.00906 -0.00591 -0.01497 1.76175 A17 1.76299 0.00062 -0.00211 0.00270 0.00060 1.76360 A18 1.76763 0.00090 0.00080 0.00629 0.00707 1.77470 A19 1.84642 0.00051 -0.00120 0.00310 0.00191 1.84832 A20 1.91734 0.00004 0.00173 0.00933 0.01106 1.92840 A21 1.96291 0.00034 0.00008 0.00371 0.00370 1.96661 A22 1.88739 -0.00035 -0.00279 -0.00838 -0.01119 1.87620 A23 1.92657 -0.00068 0.00038 -0.00832 -0.00793 1.91865 A24 1.92059 0.00012 0.00159 0.00016 0.00166 1.92224 A25 1.96088 0.00025 -0.00016 0.00311 0.00286 1.96374 A26 1.84599 0.00054 -0.00109 0.00334 0.00226 1.84825 A27 1.91860 0.00006 0.00177 0.00918 0.01096 1.92955 A28 1.92719 -0.00065 0.00054 -0.00782 -0.00725 1.91994 A29 1.91992 0.00015 0.00152 -0.00001 0.00143 1.92135 A30 1.88879 -0.00036 -0.00279 -0.00814 -0.01095 1.87784 D1 2.08997 -0.00035 -0.00183 -0.00588 -0.00771 2.08226 D2 -1.69775 -0.00029 -0.00245 -0.00762 -0.01007 -1.70781 D3 0.17844 0.00002 0.00041 -0.00151 -0.00109 0.17735 D4 -2.47971 -0.00212 -0.00811 -0.01885 -0.02703 -2.50674 D5 0.01576 -0.00206 -0.00874 -0.02058 -0.02939 -0.01363 D6 1.89194 -0.00175 -0.00588 -0.01447 -0.02041 1.87153 D7 0.32055 0.00177 0.00607 0.01048 0.01661 0.33715 D8 2.81602 0.00183 0.00545 0.00874 0.01425 2.83026 D9 -1.59099 0.00214 0.00831 0.01485 0.02323 -1.56776 D10 2.13368 -0.00021 -0.00168 -0.00557 -0.00725 2.12643 D11 -1.64771 -0.00020 -0.00258 -0.00819 -0.01078 -1.65849 D12 0.22174 0.00010 0.00045 -0.00248 -0.00202 0.21972 D13 0.39979 0.00160 0.00549 0.00763 0.01318 0.41296 D14 2.90158 0.00161 0.00459 0.00500 0.00965 2.91123 D15 -1.51215 0.00191 0.00762 0.01072 0.01841 -1.49374 D16 -2.40064 -0.00217 -0.00832 -0.02057 -0.02896 -2.42960 D17 0.10116 -0.00216 -0.00922 -0.02320 -0.03249 0.06866 D18 1.97061 -0.00186 -0.00619 -0.01748 -0.02373 1.94688 D19 1.43541 0.00009 0.00147 0.00196 0.00341 1.43882 D20 -2.81455 -0.00002 -0.00160 -0.00156 -0.00319 -2.81774 D21 -0.66902 0.00040 0.00174 0.00802 0.00976 -0.65925 D22 -0.86610 -0.00007 -0.00027 0.00646 0.00618 -0.85992 D23 1.16712 -0.00018 -0.00333 0.00294 -0.00042 1.16670 D24 -2.97053 0.00024 0.00001 0.01251 0.01253 -2.95800 D25 -2.69052 0.00058 0.00942 0.01019 0.01961 -2.67091 D26 -0.65729 0.00047 0.00636 0.00668 0.01301 -0.64428 D27 1.48824 0.00089 0.00970 0.01625 0.02596 1.51421 D28 -0.70106 0.00042 0.00189 0.00935 0.01124 -0.68981 D29 1.40269 0.00011 0.00176 0.00372 0.00547 1.40816 D30 -2.84523 0.00002 -0.00122 0.00056 -0.00069 -2.84592 D31 -3.00366 0.00024 0.00019 0.01342 0.01362 -2.99005 D32 -0.89991 -0.00007 0.00006 0.00779 0.00784 -0.89207 D33 1.13535 -0.00017 -0.00292 0.00463 0.00168 1.13703 D34 1.45479 0.00090 0.01006 0.01734 0.02741 1.48220 D35 -2.72464 0.00059 0.00993 0.01171 0.02163 -2.70301 D36 -0.68938 0.00050 0.00695 0.00855 0.01547 -0.67391 D37 0.98128 0.00032 -0.00148 -0.00902 -0.01056 0.97071 D38 -1.07493 -0.00008 -0.00037 -0.01003 -0.01042 -1.08536 D39 3.12471 0.00068 0.00177 0.00495 0.00668 3.13138 D40 -1.07635 -0.00009 -0.00027 -0.00976 -0.01004 -1.08640 D41 -3.13256 -0.00049 0.00084 -0.01077 -0.00990 3.14072 D42 1.06708 0.00027 0.00298 0.00422 0.00720 1.07427 D43 3.12499 0.00069 0.00194 0.00572 0.00762 3.13261 D44 1.06878 0.00029 0.00305 0.00471 0.00776 1.07654 D45 -1.01476 0.00105 0.00519 0.01969 0.02486 -0.98991 Item Value Threshold Converged? Maximum Force 0.005352 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.157797 0.001800 NO RMS Displacement 0.026812 0.001200 NO Predicted change in Energy=-1.019306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.667844 0.189287 -0.006718 2 15 0 0.616953 -0.468118 -1.666757 3 1 0 0.458987 -1.572956 -2.530659 4 1 0 1.264583 0.450088 -2.521292 5 15 0 0.733507 0.050475 1.683680 6 1 0 1.149968 1.056311 2.581656 7 1 0 0.799575 -1.091800 2.511314 8 17 0 -0.420183 2.312330 -0.310794 9 17 0 -1.699813 -1.678034 0.287296 10 6 0 2.032929 -1.060424 -0.593390 11 1 0 1.758736 -2.069388 -0.264437 12 1 0 2.951426 -1.144680 -1.182957 13 6 0 2.270253 -0.152284 0.634449 14 1 0 2.545361 0.856654 0.306926 15 1 0 3.097700 -0.542010 1.235980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.199685 0.000000 3 H 3.278037 1.411363 0.000000 4 H 3.182040 1.411651 2.177563 0.000000 5 P 2.200113 3.392337 4.524548 4.257173 0.000000 6 H 3.279611 4.544997 5.790186 5.140109 1.411208 7 H 3.183549 4.228310 5.076318 5.284011 1.412138 8 Cl 2.158960 3.262695 4.560283 3.345547 3.228763 9 Cl 2.153669 3.263376 3.551384 4.604858 3.295250 10 C 3.033173 1.872947 2.548135 2.566868 2.847392 11 H 3.325106 2.415417 2.659240 3.418384 3.056153 12 H 4.032632 2.478217 2.865654 2.679527 3.816434 13 C 3.026579 2.851087 3.913681 3.366441 1.871787 14 H 3.296731 3.060915 4.278767 3.131215 2.414165 15 H 4.032172 3.819090 4.713091 4.296705 2.478080 6 7 8 9 10 6 H 0.000000 7 H 2.177637 0.000000 8 Cl 3.522672 4.586959 0.000000 9 Cl 4.567492 3.396596 4.232986 0.000000 10 C 3.916772 3.340858 4.180082 3.884637 0.000000 11 H 4.270929 3.095232 4.893801 3.524078 1.096084 12 H 4.718254 4.275616 4.907069 4.907151 1.094680 13 C 2.550952 2.562851 3.769117 4.267300 1.545519 14 H 2.676076 3.421047 3.360806 4.944343 2.179069 15 H 2.856420 2.685167 4.786988 5.020625 2.179239 11 12 13 14 15 11 H 0.000000 12 H 1.766712 0.000000 13 C 2.178287 2.179864 0.000000 14 H 3.083335 2.527840 1.095861 0.000000 15 H 2.525264 2.497171 1.094712 1.767620 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 -0.519077 0.532825 -0.010337 2 15 0 0.270831 -0.683501 -1.664184 3 1 0 -0.414982 -1.565116 -2.526948 4 1 0 1.292478 -0.213720 -2.517590 5 15 0 0.621646 -0.280909 1.685860 6 1 0 1.482000 0.386059 2.583887 7 1 0 0.106808 -1.301035 2.515571 8 17 0 0.755574 2.248183 -0.316805 9 17 0 -2.345839 -0.569653 0.282531 10 6 0 1.199620 -1.899635 -0.584231 11 1 0 0.457734 -2.636153 -0.254767 12 1 0 1.955171 -2.432882 -1.169991 13 6 0 1.855105 -1.226852 0.643096 14 1 0 2.597768 -0.490809 0.315067 15 1 0 2.376172 -1.975393 1.248546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9829692 0.9244889 0.8088962 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1033.3950963794 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978097 -0.000862 0.001806 0.208140 Ang= -24.03 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33053223 A.U. after 16 cycles NFock= 16 Conv=0.63D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002090557 0.001019800 -0.000060277 2 15 -0.001570762 0.001165236 -0.001517040 3 1 -0.000121514 -0.000510101 0.000132132 4 1 -0.000004300 -0.000028254 -0.000541803 5 15 -0.001933706 -0.000347890 0.001410210 6 1 0.000219102 0.000521937 -0.000158130 7 1 -0.000121195 0.000061297 0.000582586 8 17 0.002872427 0.002154015 -0.000132395 9 17 0.001344953 -0.003602258 0.000233490 10 6 0.000417394 -0.000583233 -0.000203946 11 1 -0.000075812 -0.000142960 -0.000061936 12 1 0.000177180 0.000032551 0.000364527 13 6 0.000748480 0.000261807 0.000246553 14 1 0.000014323 0.000142061 0.000072408 15 1 0.000123989 -0.000144008 -0.000366381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602258 RMS 0.001033486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603348 RMS 0.000909471 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-03 DEPred=-1.02D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4853D-01 4.7527D-01 Trust test= 1.23D+00 RLast= 1.58D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.01310 0.02743 0.03435 0.04368 Eigenvalues --- 0.04827 0.05212 0.05535 0.05798 0.05948 Eigenvalues --- 0.06175 0.06323 0.06977 0.07681 0.07904 Eigenvalues --- 0.08228 0.08337 0.10114 0.10603 0.11217 Eigenvalues --- 0.12086 0.12287 0.12380 0.12827 0.13995 Eigenvalues --- 0.15683 0.18266 0.18598 0.19471 0.20830 Eigenvalues --- 0.20837 0.20847 0.21029 0.25088 0.28916 Eigenvalues --- 0.34222 0.34243 0.34479 0.34495 RFO step: Lambda=-5.64975650D-04 EMin= 5.24449147D-03 Quartic linear search produced a step of 0.45787. Iteration 1 RMS(Cart)= 0.02490408 RMS(Int)= 0.00028578 Iteration 2 RMS(Cart)= 0.00027893 RMS(Int)= 0.00008655 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15680 -0.00050 -0.02054 -0.00369 -0.02419 4.13261 R2 4.15761 -0.00052 -0.02059 -0.00375 -0.02431 4.13330 R3 4.07984 0.00247 -0.01350 0.01760 0.00410 4.08394 R4 4.06984 0.00251 -0.01401 0.01788 0.00387 4.07372 R5 2.66709 0.00033 0.00072 -0.00128 -0.00056 2.66653 R6 2.66763 0.00031 0.00069 -0.00121 -0.00052 2.66711 R7 3.53936 0.00156 -0.01106 0.00443 -0.00666 3.53270 R8 2.66680 0.00034 0.00072 -0.00124 -0.00052 2.66628 R9 2.66855 0.00029 0.00069 -0.00131 -0.00062 2.66794 R10 3.53716 0.00155 -0.01099 0.00447 -0.00655 3.53062 R11 2.07130 0.00013 0.00076 0.00021 0.00097 2.07227 R12 2.06865 -0.00005 0.00062 -0.00015 0.00047 2.06911 R13 2.92061 0.00144 0.00133 0.00396 0.00526 2.92587 R14 2.07088 0.00011 0.00071 0.00016 0.00086 2.07174 R15 2.06871 -0.00006 0.00061 -0.00016 0.00045 2.06916 A1 1.76089 0.00225 0.00814 0.01166 0.02000 1.78089 A2 1.69169 -0.00102 -0.00860 -0.00813 -0.01641 1.67527 A3 1.69489 -0.00156 -0.00900 -0.01321 -0.02192 1.67296 A4 1.66814 -0.00132 -0.00815 -0.01102 -0.01890 1.64924 A5 1.71693 -0.00131 -0.01030 -0.01076 -0.02074 1.69619 A6 2.75663 0.00360 0.02647 0.03150 0.05781 2.81444 A7 2.25302 0.00016 -0.00008 -0.00377 -0.00391 2.24911 A8 2.12987 0.00026 0.00717 0.00659 0.01381 2.14368 A9 1.67458 -0.00148 -0.00334 -0.00830 -0.01171 1.66286 A10 1.76195 -0.00022 -0.00667 0.00018 -0.00649 1.75546 A11 1.75977 0.00072 0.00001 0.00048 0.00044 1.76020 A12 1.77805 0.00072 0.00343 0.00422 0.00773 1.78579 A13 2.25479 0.00019 -0.00009 -0.00335 -0.00349 2.25131 A14 2.13074 0.00018 0.00713 0.00545 0.01263 2.14337 A15 1.67004 -0.00142 -0.00303 -0.00769 -0.01080 1.65925 A16 1.76175 -0.00020 -0.00685 0.00027 -0.00659 1.75516 A17 1.76360 0.00073 0.00028 0.00106 0.00131 1.76490 A18 1.77470 0.00069 0.00324 0.00406 0.00737 1.78207 A19 1.84832 0.00007 0.00087 -0.00298 -0.00212 1.84621 A20 1.92840 -0.00012 0.00506 0.00156 0.00666 1.93506 A21 1.96661 0.00038 0.00169 0.00340 0.00504 1.97165 A22 1.87620 0.00004 -0.00512 0.00053 -0.00461 1.87159 A23 1.91865 -0.00025 -0.00363 0.00115 -0.00245 1.91619 A24 1.92224 -0.00013 0.00076 -0.00370 -0.00303 1.91921 A25 1.96374 0.00029 0.00131 0.00288 0.00411 1.96785 A26 1.84825 0.00011 0.00104 -0.00261 -0.00159 1.84667 A27 1.92955 -0.00010 0.00502 0.00152 0.00658 1.93614 A28 1.91994 -0.00023 -0.00332 0.00132 -0.00197 1.91797 A29 1.92135 -0.00011 0.00066 -0.00376 -0.00318 1.91817 A30 1.87784 0.00003 -0.00501 0.00069 -0.00435 1.87350 D1 2.08226 -0.00038 -0.00353 -0.00817 -0.01169 2.07057 D2 -1.70781 -0.00001 -0.00461 -0.00137 -0.00596 -1.71377 D3 0.17735 -0.00008 -0.00050 0.00010 -0.00039 0.17696 D4 -2.50674 -0.00162 -0.01238 -0.01950 -0.03198 -2.53871 D5 -0.01363 -0.00125 -0.01346 -0.01270 -0.02624 -0.03987 D6 1.87153 -0.00132 -0.00935 -0.01122 -0.02067 1.85086 D7 0.33715 0.00095 0.00760 0.00392 0.01164 0.34879 D8 2.83026 0.00131 0.00652 0.01072 0.01737 2.84764 D9 -1.56776 0.00125 0.01064 0.01219 0.02294 -1.54482 D10 2.12643 -0.00025 -0.00332 -0.00859 -0.01190 2.11453 D11 -1.65849 0.00005 -0.00494 -0.00310 -0.00801 -1.66650 D12 0.21972 -0.00003 -0.00092 -0.00180 -0.00271 0.21702 D13 0.41296 0.00079 0.00603 0.00058 0.00673 0.41969 D14 2.91123 0.00109 0.00442 0.00607 0.01061 2.92185 D15 -1.49374 0.00101 0.00843 0.00737 0.01592 -1.47782 D16 -2.42960 -0.00174 -0.01326 -0.02251 -0.03588 -2.46549 D17 0.06866 -0.00144 -0.01488 -0.01702 -0.03200 0.03667 D18 1.94688 -0.00152 -0.01087 -0.01572 -0.02669 1.92018 D19 1.43882 0.00017 0.00156 0.00318 0.00473 1.44355 D20 -2.81774 0.00020 -0.00146 0.00294 0.00144 -2.81630 D21 -0.65925 0.00021 0.00447 0.00176 0.00623 -0.65302 D22 -0.85992 0.00029 0.00283 0.00994 0.01276 -0.84716 D23 1.16670 0.00032 -0.00019 0.00970 0.00947 1.17617 D24 -2.95800 0.00033 0.00574 0.00852 0.01426 -2.94374 D25 -2.67091 0.00015 0.00898 0.00858 0.01755 -2.65336 D26 -0.64428 0.00018 0.00596 0.00834 0.01426 -0.63002 D27 1.51421 0.00020 0.01189 0.00715 0.01905 1.53326 D28 -0.68981 0.00026 0.00515 0.00362 0.00875 -0.68106 D29 1.40816 0.00021 0.00250 0.00518 0.00766 1.41582 D30 -2.84592 0.00026 -0.00032 0.00530 0.00494 -2.84098 D31 -2.99005 0.00033 0.00623 0.00955 0.01579 -2.97426 D32 -0.89207 0.00028 0.00359 0.01112 0.01470 -0.87737 D33 1.13703 0.00033 0.00077 0.01124 0.01198 1.14901 D34 1.48220 0.00018 0.01255 0.00797 0.02052 1.50272 D35 -2.70301 0.00013 0.00991 0.00954 0.01943 -2.68358 D36 -0.67391 0.00018 0.00709 0.00966 0.01671 -0.65719 D37 0.97071 0.00035 -0.00484 0.00048 -0.00444 0.96627 D38 -1.08536 0.00019 -0.00477 0.00106 -0.00374 -1.08910 D39 3.13138 0.00035 0.00306 0.00171 0.00470 3.13609 D40 -1.08640 0.00019 -0.00460 0.00130 -0.00333 -1.08973 D41 3.14072 0.00002 -0.00453 0.00189 -0.00263 3.13809 D42 1.07427 0.00019 0.00329 0.00254 0.00582 1.08009 D43 3.13261 0.00037 0.00349 0.00220 0.00562 3.13823 D44 1.07654 0.00021 0.00355 0.00278 0.00632 1.08286 D45 -0.98991 0.00038 0.01138 0.00343 0.01477 -0.97513 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.137622 0.001800 NO RMS Displacement 0.024925 0.001200 NO Predicted change in Energy=-4.572077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.654261 0.186652 -0.007081 2 15 0 0.607365 -0.460505 -1.671995 3 1 0 0.442304 -1.569196 -2.529127 4 1 0 1.250697 0.445949 -2.541733 5 15 0 0.722127 0.051889 1.687456 6 1 0 1.134994 1.064924 2.578542 7 1 0 0.787819 -1.077867 2.531583 8 17 0 -0.350120 2.305545 -0.304191 9 17 0 -1.626986 -1.715011 0.283785 10 6 0 2.018444 -1.052719 -0.598274 11 1 0 1.743091 -2.063699 -0.274811 12 1 0 2.941976 -1.138548 -1.180158 13 6 0 2.255029 -0.152648 0.639120 14 1 0 2.533935 0.857683 0.317629 15 1 0 3.085724 -0.546998 1.233552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.186882 0.000000 3 H 3.262847 1.411069 0.000000 4 H 3.181283 1.411375 2.171283 0.000000 5 P 2.187250 3.400240 4.526122 4.280270 0.000000 6 H 3.264697 4.546690 5.788496 5.158850 1.410934 7 H 3.181732 4.252501 5.096230 5.317406 1.411812 8 Cl 2.161130 3.230898 4.537829 3.320739 3.193014 9 Cl 2.155718 3.223537 3.495096 4.575409 3.257385 10 C 3.004814 1.869423 2.545420 2.571474 2.850466 11 H 3.298948 2.410856 2.649249 3.417561 3.060812 12 H 4.008140 2.480333 2.872896 2.687925 3.816815 13 C 2.999445 2.854965 3.915402 3.388928 1.868323 14 H 3.274189 3.067229 4.285870 3.161041 2.410057 15 H 4.008105 3.819941 4.710659 4.313473 2.480178 6 7 8 9 10 6 H 0.000000 7 H 2.171241 0.000000 8 Cl 3.472010 4.558947 0.000000 9 Cl 4.541199 3.360034 4.259223 0.000000 10 C 3.918808 3.363194 4.120015 3.808651 0.000000 11 H 4.277814 3.124141 4.844863 3.433808 1.096598 12 H 4.716810 4.291980 4.844274 4.832272 1.094927 13 C 2.549180 2.567128 3.703965 4.199677 1.548304 14 H 2.666779 3.420068 3.286448 4.892153 2.180423 15 H 2.865771 2.692039 4.722995 4.947317 2.179547 11 12 13 14 15 11 H 0.000000 12 H 1.764336 0.000000 13 C 2.179328 2.180291 0.000000 14 H 3.083974 2.528795 1.096318 0.000000 15 H 2.525511 2.489295 1.094950 1.765365 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 -0.232193 0.713703 -0.012901 2 15 0 -0.067144 -0.707112 -1.667137 3 1 0 -1.080264 -1.195351 -2.519384 4 1 0 1.043053 -0.741863 -2.537903 5 15 0 0.425939 -0.490628 1.690189 6 1 0 1.497994 -0.261135 2.578313 7 1 0 -0.473956 -1.169032 2.540582 8 17 0 1.695520 1.641333 -0.319351 9 17 0 -2.352717 0.462039 0.282333 10 6 0 0.230024 -2.200247 -0.582250 11 1 0 -0.762205 -2.533372 -0.255084 12 1 0 0.673466 -3.018973 -1.158368 13 6 0 1.110368 -1.884842 0.651752 14 1 0 2.104043 -1.555013 0.326581 15 1 0 1.247329 -2.789642 1.252997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0086798 0.9178236 0.8237679 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1037.9586571122 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974206 0.001158 0.000375 0.225659 Ang= 26.08 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33117331 A.U. after 17 cycles NFock= 17 Conv=0.74D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002153556 0.001006305 -0.000004706 2 15 -0.001397064 0.000605222 -0.003902782 3 1 -0.000299960 -0.000800280 0.000398083 4 1 0.000207215 0.000457349 -0.000061236 5 15 -0.001498310 0.000051397 0.003842772 6 1 0.000272846 0.000874093 -0.000441803 7 1 -0.000228180 -0.000437803 0.000095343 8 17 0.001785261 0.002561417 -0.000103680 9 17 0.000201332 -0.003379976 0.000122498 10 6 0.001777643 -0.001377643 0.001386145 11 1 -0.000279328 0.000239646 -0.000102028 12 1 -0.000054594 0.000415681 0.000114118 13 6 0.002289561 0.000212937 -0.001308026 14 1 -0.000353826 -0.000086404 0.000082632 15 1 -0.000269039 -0.000341942 -0.000117331 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902782 RMS 0.001321106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907829 RMS 0.000785492 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.41D-04 DEPred=-4.57D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0478D-01 Trust test= 1.40D+00 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00518 0.01301 0.02023 0.03414 0.03971 Eigenvalues --- 0.04822 0.05060 0.05407 0.05831 0.06020 Eigenvalues --- 0.06141 0.06231 0.06971 0.07646 0.07834 Eigenvalues --- 0.08276 0.08364 0.10154 0.10771 0.11132 Eigenvalues --- 0.12097 0.12272 0.12685 0.12829 0.14150 Eigenvalues --- 0.15688 0.18262 0.18959 0.19465 0.20830 Eigenvalues --- 0.20837 0.20848 0.21198 0.25052 0.27174 Eigenvalues --- 0.34229 0.34293 0.34479 0.34508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.70704703D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.90318 -0.90318 Iteration 1 RMS(Cart)= 0.02890800 RMS(Int)= 0.00042879 Iteration 2 RMS(Cart)= 0.00041753 RMS(Int)= 0.00016087 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13261 0.00119 -0.02185 0.00993 -0.01187 4.12074 R2 4.13330 0.00118 -0.02195 0.01010 -0.01180 4.12151 R3 4.08394 0.00278 0.00370 0.01314 0.01685 4.10079 R4 4.07372 0.00291 0.00350 0.01421 0.01770 4.09142 R5 2.66653 0.00042 -0.00050 0.00129 0.00078 2.66732 R6 2.66711 0.00043 -0.00047 0.00146 0.00099 2.66810 R7 3.53270 0.00254 -0.00602 0.01029 0.00424 3.53693 R8 2.66628 0.00043 -0.00047 0.00132 0.00086 2.66714 R9 2.66794 0.00040 -0.00056 0.00132 0.00076 2.66870 R10 3.53062 0.00251 -0.00591 0.01022 0.00426 3.53488 R11 2.07227 -0.00018 0.00088 -0.00094 -0.00006 2.07221 R12 2.06911 -0.00014 0.00042 -0.00030 0.00012 2.06923 R13 2.92587 0.00070 0.00475 0.00034 0.00503 2.93090 R14 2.07174 -0.00019 0.00078 -0.00097 -0.00019 2.07155 R15 2.06916 -0.00014 0.00041 -0.00032 0.00009 2.06924 A1 1.78089 0.00148 0.01807 0.00645 0.02482 1.80571 A2 1.67527 -0.00042 -0.01482 -0.00247 -0.01669 1.65858 A3 1.67296 -0.00107 -0.01980 -0.00872 -0.02805 1.64491 A4 1.64924 -0.00082 -0.01707 -0.00642 -0.02310 1.62614 A5 1.69619 -0.00060 -0.01873 -0.00392 -0.02198 1.67421 A6 2.81444 0.00203 0.05221 0.01595 0.06786 2.88230 A7 2.24911 -0.00009 -0.00353 -0.00518 -0.00887 2.24024 A8 2.14368 0.00003 0.01247 0.00222 0.01478 2.15846 A9 1.66286 -0.00112 -0.01058 -0.00644 -0.01715 1.64571 A10 1.75546 0.00026 -0.00586 0.00674 0.00087 1.75633 A11 1.76020 0.00059 0.00039 -0.00050 -0.00036 1.75984 A12 1.78579 0.00039 0.00698 0.00119 0.00841 1.79420 A13 2.25131 -0.00005 -0.00315 -0.00462 -0.00789 2.24341 A14 2.14337 -0.00005 0.01141 0.00104 0.01256 2.15593 A15 1.65925 -0.00108 -0.00975 -0.00592 -0.01581 1.64344 A16 1.75516 0.00029 -0.00595 0.00685 0.00088 1.75604 A17 1.76490 0.00060 0.00118 -0.00020 0.00080 1.76570 A18 1.78207 0.00038 0.00666 0.00122 0.00808 1.79015 A19 1.84621 -0.00010 -0.00191 -0.00273 -0.00470 1.84151 A20 1.93506 -0.00027 0.00602 -0.00230 0.00380 1.93886 A21 1.97165 0.00041 0.00455 0.00383 0.00837 1.98002 A22 1.87159 0.00023 -0.00416 0.00332 -0.00085 1.87074 A23 1.91619 -0.00014 -0.00221 0.00032 -0.00186 1.91434 A24 1.91921 -0.00013 -0.00274 -0.00238 -0.00522 1.91399 A25 1.96785 0.00035 0.00372 0.00376 0.00742 1.97528 A26 1.84667 -0.00006 -0.00143 -0.00248 -0.00396 1.84270 A27 1.93614 -0.00026 0.00595 -0.00234 0.00371 1.93985 A28 1.91797 -0.00014 -0.00178 0.00007 -0.00166 1.91631 A29 1.91817 -0.00011 -0.00288 -0.00231 -0.00526 1.91290 A30 1.87350 0.00023 -0.00392 0.00337 -0.00057 1.87293 D1 2.07057 -0.00036 -0.01056 -0.00791 -0.01841 2.05216 D2 -1.71377 0.00018 -0.00538 0.00275 -0.00257 -1.71634 D3 0.17696 -0.00013 -0.00035 0.00034 0.00001 0.17697 D4 -2.53871 -0.00112 -0.02888 -0.01425 -0.04327 -2.58199 D5 -0.03987 -0.00058 -0.02370 -0.00360 -0.02744 -0.06731 D6 1.85086 -0.00088 -0.01867 -0.00601 -0.02485 1.82601 D7 0.34879 0.00030 0.01051 -0.00273 0.00805 0.35684 D8 2.84764 0.00084 0.01569 0.00793 0.02388 2.87152 D9 -1.54482 0.00054 0.02072 0.00552 0.02647 -1.51835 D10 2.11453 -0.00030 -0.01075 -0.00998 -0.02068 2.09385 D11 -1.66650 0.00019 -0.00724 -0.00040 -0.00758 -1.67408 D12 0.21702 -0.00012 -0.00245 -0.00278 -0.00518 0.21183 D13 0.41969 0.00016 0.00608 -0.00668 -0.00037 0.41932 D14 2.92185 0.00065 0.00959 0.00290 0.01274 2.93458 D15 -1.47782 0.00033 0.01438 0.00053 0.01513 -1.46269 D16 -2.46549 -0.00131 -0.03241 -0.01891 -0.05149 -2.51698 D17 0.03667 -0.00082 -0.02890 -0.00933 -0.03839 -0.00172 D18 1.92018 -0.00113 -0.02411 -0.01170 -0.03599 1.88419 D19 1.44355 0.00009 0.00427 0.00135 0.00560 1.44915 D20 -2.81630 0.00018 0.00130 0.00259 0.00384 -2.81246 D21 -0.65302 0.00010 0.00563 0.00054 0.00618 -0.64684 D22 -0.84716 0.00039 0.01152 0.00914 0.02063 -0.82653 D23 1.17617 0.00048 0.00855 0.01038 0.01888 1.19505 D24 -2.94374 0.00040 0.01288 0.00834 0.02122 -2.92252 D25 -2.65336 -0.00014 0.01585 0.00188 0.01771 -2.63565 D26 -0.63002 -0.00006 0.01288 0.00312 0.01595 -0.61408 D27 1.53326 -0.00014 0.01721 0.00107 0.01829 1.55155 D28 -0.68106 0.00015 0.00790 0.00296 0.01082 -0.67024 D29 1.41582 0.00013 0.00692 0.00357 0.01043 1.42625 D30 -2.84098 0.00023 0.00446 0.00498 0.00938 -2.83161 D31 -2.97426 0.00040 0.01426 0.00992 0.02418 -2.95008 D32 -0.87737 0.00038 0.01328 0.01054 0.02379 -0.85358 D33 1.14901 0.00048 0.01082 0.01195 0.02273 1.17175 D34 1.50272 -0.00016 0.01853 0.00245 0.02098 1.52370 D35 -2.68358 -0.00018 0.01755 0.00306 0.02059 -2.66299 D36 -0.65719 -0.00008 0.01510 0.00447 0.01953 -0.63767 D37 0.96627 0.00029 -0.00401 0.00100 -0.00316 0.96311 D38 -1.08910 0.00025 -0.00338 0.00170 -0.00175 -1.09085 D39 3.13609 0.00012 0.00425 -0.00107 0.00308 3.13917 D40 -1.08973 0.00026 -0.00301 0.00179 -0.00128 -1.09100 D41 3.13809 0.00021 -0.00237 0.00249 0.00013 3.13822 D42 1.08009 0.00009 0.00526 -0.00028 0.00496 1.08505 D43 3.13823 0.00013 0.00508 -0.00103 0.00396 -3.14100 D44 1.08286 0.00009 0.00571 -0.00033 0.00537 1.08823 D45 -0.97513 -0.00004 0.01334 -0.00310 0.01019 -0.96494 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.155590 0.001800 NO RMS Displacement 0.028982 0.001200 NO Predicted change in Energy=-3.637802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.642403 0.184615 -0.007311 2 15 0 0.596056 -0.452184 -1.685326 3 1 0 0.420727 -1.570413 -2.528601 4 1 0 1.236508 0.442998 -2.569591 5 15 0 0.709553 0.055389 1.699238 6 1 0 1.120318 1.082791 2.575442 7 1 0 0.774130 -1.062088 2.560297 8 17 0 -0.273733 2.304040 -0.292294 9 17 0 -1.544651 -1.763261 0.274339 10 6 0 2.003786 -1.044743 -0.603523 11 1 0 1.724782 -2.057077 -0.287627 12 1 0 2.932747 -1.129271 -1.177014 13 6 0 2.240004 -0.154572 0.644392 14 1 0 2.522426 0.857123 0.330698 15 1 0 3.071889 -0.557898 1.231177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.180603 0.000000 3 H 3.250734 1.411484 0.000000 4 H 3.187843 1.411897 2.172787 0.000000 5 P 2.181007 3.424294 4.538863 4.318660 0.000000 6 H 3.253385 4.559073 5.794840 5.185962 1.411388 7 H 3.186447 4.292903 5.126419 5.366081 1.412214 8 Cl 2.170045 3.208402 4.527111 3.306113 3.160614 9 Cl 2.165087 3.184626 3.428757 4.548666 3.227888 10 C 2.978104 1.871664 2.547220 2.582152 2.861475 11 H 3.272204 2.408997 2.638061 3.419963 3.072594 12 H 3.984494 2.485347 2.886457 2.699727 3.823459 13 C 2.974564 2.866832 3.922022 3.419617 1.870579 14 H 3.253100 3.080510 4.299495 3.199494 2.408774 15 H 3.985114 3.827129 4.710602 4.337770 2.485123 6 7 8 9 10 6 H 0.000000 7 H 2.172690 0.000000 8 Cl 3.414489 4.534988 0.000000 9 Cl 4.527377 3.330765 4.298750 0.000000 10 C 3.925905 3.394424 4.061810 3.725361 0.000000 11 H 4.292005 3.162975 4.797231 3.330364 1.096565 12 H 4.717949 4.316438 4.780363 4.749259 1.094991 13 C 2.552199 2.577414 3.638823 4.128975 1.550966 14 H 2.656259 3.422138 3.209391 4.838462 2.181479 15 H 2.882280 2.701937 4.658845 4.866301 2.178069 11 12 13 14 15 11 H 0.000000 12 H 1.763806 0.000000 13 C 2.180284 2.178864 0.000000 14 H 3.084011 2.527315 1.096218 0.000000 15 H 2.523688 2.478954 1.094997 1.764952 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 -0.107623 0.752868 -0.015930 2 15 0 -0.207386 -0.658670 -1.675037 3 1 0 -1.311826 -0.965769 -2.498560 4 1 0 0.858358 -0.888931 -2.572044 5 15 0 0.351369 -0.512448 1.700197 6 1 0 1.469544 -0.456918 2.559623 7 1 0 -0.629656 -1.016770 2.582012 8 17 0 1.973171 1.278031 -0.337798 9 17 0 -2.249814 0.784741 0.296484 10 6 0 -0.157564 -2.171918 -0.574707 11 1 0 -1.190865 -2.326562 -0.241798 12 1 0 0.136358 -3.061584 -1.141373 13 6 0 0.769475 -2.008411 0.657916 14 1 0 1.803621 -1.857120 0.327240 15 1 0 0.749638 -2.925014 1.256636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0343923 0.9042540 0.8368683 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1040.3385914934 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996416 0.002441 -0.003853 0.084465 Ang= 9.70 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -3192.33162831 A.U. after 18 cycles NFock= 18 Conv=0.37D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001406495 0.000679751 0.000052390 2 15 -0.000613380 -0.000025914 -0.003938733 3 1 -0.000207174 -0.000514005 0.000646414 4 1 0.000271403 0.000442103 0.000438278 5 15 -0.000547008 0.000210306 0.003953742 6 1 0.000280434 0.000601170 -0.000729476 7 1 -0.000177112 -0.000426866 -0.000367711 8 17 0.000378784 0.001617466 -0.000007240 9 17 -0.000388002 -0.001805677 -0.000056704 10 6 0.001767633 -0.001255149 0.001983182 11 1 -0.000363870 0.000354265 -0.000169967 12 1 -0.000204935 0.000516799 -0.000156852 13 6 0.002108978 0.000048904 -0.001951124 14 1 -0.000453687 -0.000111737 0.000151437 15 1 -0.000445566 -0.000331418 0.000152365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003953742 RMS 0.001164985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788857 RMS 0.000506149 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.55D-04 DEPred=-3.64D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8918D-01 Trust test= 1.25D+00 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00510 0.01282 0.01798 0.03394 0.03791 Eigenvalues --- 0.04815 0.05088 0.05446 0.05872 0.06021 Eigenvalues --- 0.06086 0.06531 0.06990 0.07601 0.07857 Eigenvalues --- 0.08349 0.08476 0.10201 0.10987 0.11005 Eigenvalues --- 0.12114 0.12251 0.12824 0.12976 0.14362 Eigenvalues --- 0.15328 0.18250 0.19334 0.19457 0.20756 Eigenvalues --- 0.20832 0.20837 0.20850 0.22317 0.27148 Eigenvalues --- 0.34230 0.34294 0.34479 0.34491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.05515129D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26667 -2.45542 1.18875 Iteration 1 RMS(Cart)= 0.01017461 RMS(Int)= 0.00015455 Iteration 2 RMS(Cart)= 0.00008949 RMS(Int)= 0.00013385 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12074 0.00167 0.01373 0.00111 0.01479 4.13554 R2 4.12151 0.00167 0.01395 0.00120 0.01510 4.13660 R3 4.10079 0.00164 0.01647 -0.00078 0.01569 4.11648 R4 4.09142 0.00178 0.01782 -0.00053 0.01729 4.10871 R5 2.66732 0.00005 0.00166 -0.00237 -0.00072 2.66660 R6 2.66810 0.00013 0.00187 -0.00167 0.00020 2.66830 R7 3.53693 0.00179 0.01328 -0.00186 0.01147 3.54840 R8 2.66714 0.00007 0.00170 -0.00221 -0.00051 2.66663 R9 2.66870 0.00011 0.00170 -0.00171 -0.00001 2.66868 R10 3.53488 0.00179 0.01318 -0.00153 0.01170 3.54658 R11 2.07221 -0.00028 -0.00124 -0.00006 -0.00130 2.07091 R12 2.06923 -0.00013 -0.00040 -0.00003 -0.00043 2.06881 R13 2.93090 -0.00024 0.00012 -0.00170 -0.00155 2.92935 R14 2.07155 -0.00026 -0.00127 0.00009 -0.00118 2.07037 R15 2.06924 -0.00013 -0.00042 -0.00003 -0.00045 2.06880 A1 1.80571 0.00022 0.00766 -0.00062 0.00681 1.81252 A2 1.65858 0.00013 -0.00163 0.00030 -0.00182 1.65676 A3 1.64491 -0.00043 -0.00947 -0.00272 -0.01267 1.63224 A4 1.62614 -0.00019 -0.00678 -0.00056 -0.00777 1.61837 A5 1.67421 0.00006 -0.00319 -0.00048 -0.00417 1.67004 A6 2.88230 0.00032 0.01724 0.00293 0.02043 2.90273 A7 2.24024 -0.00023 -0.00659 -0.00138 -0.00794 2.23230 A8 2.15846 -0.00011 0.00231 0.00117 0.00337 2.16183 A9 1.64571 -0.00035 -0.00780 -0.00063 -0.00838 1.63733 A10 1.75633 0.00050 0.00882 0.00265 0.01148 1.76781 A11 1.75984 0.00015 -0.00098 -0.00284 -0.00385 1.75600 A12 1.79420 -0.00006 0.00146 -0.00125 0.00009 1.79429 A13 2.24341 -0.00019 -0.00586 -0.00097 -0.00681 2.23661 A14 2.15593 -0.00017 0.00089 0.00082 0.00160 2.15754 A15 1.64344 -0.00034 -0.00720 -0.00046 -0.00761 1.63582 A16 1.75604 0.00051 0.00894 0.00257 0.01153 1.76757 A17 1.76570 0.00015 -0.00054 -0.00305 -0.00363 1.76207 A18 1.79015 -0.00005 0.00147 -0.00119 0.00017 1.79032 A19 1.84151 -0.00023 -0.00343 -0.00171 -0.00514 1.83637 A20 1.93886 -0.00030 -0.00311 -0.00224 -0.00543 1.93343 A21 1.98002 0.00024 0.00461 -0.00012 0.00460 1.98462 A22 1.87074 0.00027 0.00440 0.00146 0.00587 1.87661 A23 1.91434 0.00007 0.00056 0.00239 0.00291 1.91725 A24 1.91399 -0.00004 -0.00300 0.00034 -0.00256 1.91144 A25 1.97528 0.00023 0.00451 0.00029 0.00491 1.98018 A26 1.84270 -0.00020 -0.00314 -0.00127 -0.00440 1.83831 A27 1.93985 -0.00031 -0.00313 -0.00262 -0.00584 1.93401 A28 1.91631 0.00006 0.00024 0.00276 0.00296 1.91927 A29 1.91290 -0.00004 -0.00288 0.00000 -0.00279 1.91011 A30 1.87293 0.00026 0.00444 0.00094 0.00539 1.87832 D1 2.05216 -0.00027 -0.00942 -0.00275 -0.01217 2.04000 D2 -1.71634 0.00027 0.00382 0.00363 0.00742 -1.70892 D3 0.17697 -0.00009 0.00047 0.00198 0.00243 0.17940 D4 -2.58199 -0.00041 -0.01680 -0.00332 -0.01994 -2.60193 D5 -0.06731 0.00012 -0.00356 0.00306 -0.00036 -0.06766 D6 1.82601 -0.00023 -0.00690 0.00140 -0.00535 1.82066 D7 0.35684 -0.00024 -0.00365 -0.00151 -0.00532 0.35152 D8 2.87152 0.00029 0.00960 0.00487 0.01427 2.88579 D9 -1.51835 -0.00006 0.00625 0.00322 0.00928 -1.50907 D10 2.09385 -0.00028 -0.01205 -0.00611 -0.01816 2.07569 D11 -1.67408 0.00024 -0.00007 0.00019 0.00009 -1.67399 D12 0.21183 -0.00012 -0.00334 -0.00136 -0.00472 0.20711 D13 0.41932 -0.00038 -0.00846 -0.00623 -0.01486 0.40446 D14 2.93458 0.00013 0.00351 0.00008 0.00338 2.93797 D15 -1.46269 -0.00023 0.00024 -0.00148 -0.00143 -1.46412 D16 -2.51698 -0.00068 -0.02257 -0.00913 -0.03150 -2.54848 D17 -0.00172 -0.00017 -0.01059 -0.00283 -0.01326 -0.01497 D18 1.88419 -0.00053 -0.01386 -0.00438 -0.01807 1.86613 D19 1.44915 0.00003 0.00147 -0.00067 0.00083 1.44998 D20 -2.81246 0.00006 0.00315 -0.00101 0.00221 -2.81025 D21 -0.64684 -0.00004 0.00043 -0.00241 -0.00197 -0.64881 D22 -0.82653 0.00034 0.01097 0.00172 0.01269 -0.81384 D23 1.19505 0.00038 0.01265 0.00138 0.01407 1.20912 D24 -2.92252 0.00027 0.00993 -0.00002 0.00989 -2.91262 D25 -2.63565 -0.00022 0.00157 0.00003 0.00162 -2.63403 D26 -0.61408 -0.00018 0.00325 -0.00031 0.00301 -0.61107 D27 1.55155 -0.00029 0.00053 -0.00171 -0.00118 1.55037 D28 -0.67024 -0.00002 0.00331 -0.00015 0.00319 -0.66705 D29 1.42625 0.00006 0.00411 0.00257 0.00673 1.43299 D30 -2.83161 0.00009 0.00600 0.00165 0.00773 -2.82387 D31 -2.95008 0.00025 0.01186 0.00183 0.01367 -2.93640 D32 -0.85358 0.00033 0.01266 0.00455 0.01721 -0.83637 D33 1.17175 0.00037 0.01455 0.00363 0.01821 1.18996 D34 1.52370 -0.00032 0.00217 0.00027 0.00246 1.52616 D35 -2.66299 -0.00024 0.00298 0.00299 0.00600 -2.65699 D36 -0.63767 -0.00021 0.00487 0.00207 0.00700 -0.63067 D37 0.96311 0.00016 0.00128 0.00236 0.00377 0.96688 D38 -1.09085 0.00022 0.00223 0.00191 0.00419 -1.08666 D39 3.13917 -0.00010 -0.00170 -0.00085 -0.00245 3.13671 D40 -1.09100 0.00025 0.00234 0.00297 0.00535 -1.08565 D41 3.13822 0.00031 0.00329 0.00253 0.00578 -3.13918 D42 1.08505 -0.00002 -0.00064 -0.00024 -0.00087 1.08418 D43 -3.14100 -0.00009 -0.00167 -0.00041 -0.00199 3.14020 D44 1.08823 -0.00003 -0.00072 -0.00086 -0.00156 1.08667 D45 -0.96494 -0.00036 -0.00465 -0.00363 -0.00821 -0.97315 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.043602 0.001800 NO RMS Displacement 0.010205 0.001200 NO Predicted change in Energy=-5.465612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.644387 0.185389 -0.006994 2 15 0 0.593568 -0.449389 -1.696301 3 1 0 0.415101 -1.576320 -2.526598 4 1 0 1.238956 0.444468 -2.578486 5 15 0 0.707464 0.058837 1.710034 6 1 0 1.123528 1.097209 2.570228 7 1 0 0.773416 -1.057369 2.572624 8 17 0 -0.261863 2.311989 -0.283487 9 17 0 -1.521578 -1.785535 0.263742 10 6 0 2.000163 -1.044141 -0.603759 11 1 0 1.714933 -2.055516 -0.292771 12 1 0 2.929411 -1.125282 -1.176842 13 6 0 2.237592 -0.156792 0.644916 14 1 0 2.520510 0.855593 0.336115 15 1 0 3.065324 -0.567691 1.231877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188432 0.000000 3 H 3.251851 1.411105 0.000000 4 H 3.197917 1.412004 2.182891 0.000000 5 P 2.188995 3.445923 4.550633 4.338501 0.000000 6 H 3.255612 4.569036 5.798901 5.191208 1.411119 7 H 3.195159 4.315751 5.138069 5.385738 1.412207 8 Cl 2.178348 3.217610 4.539689 3.317697 3.160762 9 Cl 2.174237 3.178191 3.403012 4.546616 3.234517 10 C 2.976830 1.877735 2.548126 2.587458 2.870761 11 H 3.266453 2.409773 2.628531 3.420668 3.081673 12 H 3.982265 2.486530 2.889123 2.699326 3.830566 13 C 2.974538 2.875713 3.923651 3.427697 1.876769 14 H 3.253224 3.089789 4.306051 3.210343 2.410313 15 H 3.982949 3.833771 4.708200 4.344991 2.486096 6 7 8 9 10 6 H 0.000000 7 H 2.182840 0.000000 8 Cl 3.396864 4.536711 0.000000 9 Cl 4.541660 3.335890 4.321579 0.000000 10 C 3.927857 3.405068 4.059919 3.702011 0.000000 11 H 4.299557 3.176985 4.794050 3.295088 1.095879 12 H 4.716059 4.325670 4.774636 4.724671 1.094765 13 C 2.553524 2.582810 3.633744 4.114542 1.550145 14 H 2.645978 3.422533 3.201031 4.829003 2.182455 15 H 2.886806 2.700043 4.653930 4.843563 2.175116 11 12 13 14 15 11 H 0.000000 12 H 1.766882 0.000000 13 C 2.181188 2.176095 0.000000 14 H 3.085289 2.525887 1.095593 0.000000 15 H 2.522247 2.476148 1.094760 1.767752 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 -0.076281 0.762742 -0.012617 2 15 0 -0.258740 -0.638434 -1.683739 3 1 0 -1.396098 -0.896994 -2.477956 4 1 0 0.783576 -0.916418 -2.594813 5 15 0 0.357089 -0.523532 1.704761 6 1 0 1.500905 -0.518175 2.531148 7 1 0 -0.629415 -0.988861 2.601760 8 17 0 2.031847 1.190322 -0.356381 9 17 0 -2.222822 0.852267 0.321528 10 6 0 -0.258615 -2.154601 -0.575982 11 1 0 -1.294025 -2.260220 -0.232878 12 1 0 -0.007656 -3.053579 -1.148143 13 6 0 0.690525 -2.035295 0.643792 14 1 0 1.726084 -1.927134 0.302847 15 1 0 0.632361 -2.950551 1.241641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0359605 0.8951698 0.8357866 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.0437839838 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.001308 -0.006026 0.019924 Ang= -2.39 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -3192.33179317 A.U. after 17 cycles NFock= 17 Conv=0.99D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000106398 0.000205318 -0.000001125 2 15 -0.000255049 0.000120049 -0.000485307 3 1 -0.000032470 -0.000090935 0.000137218 4 1 0.000158901 0.000034711 0.000152521 5 15 -0.000364205 -0.000103841 0.000496711 6 1 0.000217568 0.000121406 -0.000282277 7 1 -0.000024020 -0.000025204 -0.000031097 8 17 -0.000127784 -0.000099933 0.000094195 9 17 0.000136082 -0.000034663 -0.000092737 10 6 0.000211501 0.000085979 0.000523807 11 1 -0.000018379 0.000047094 -0.000006071 12 1 -0.000053178 0.000016690 -0.000080076 13 6 0.000147216 -0.000290602 -0.000511308 14 1 -0.000057353 -0.000021648 -0.000016353 15 1 -0.000045229 0.000035578 0.000101899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523807 RMS 0.000198204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367532 RMS 0.000083418 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.65D-04 DEPred=-5.47D-05 R= 3.02D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 8.4853D-01 2.5938D-01 Trust test= 3.02D+00 RLast= 8.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00512 0.01247 0.01742 0.03297 0.03722 Eigenvalues --- 0.04806 0.05068 0.05433 0.05880 0.05934 Eigenvalues --- 0.06021 0.06342 0.06995 0.07412 0.07592 Eigenvalues --- 0.08317 0.08394 0.10247 0.10889 0.11046 Eigenvalues --- 0.11858 0.12133 0.12244 0.12831 0.13984 Eigenvalues --- 0.14684 0.18201 0.18245 0.19410 0.19971 Eigenvalues --- 0.20831 0.20837 0.20848 0.21858 0.27453 Eigenvalues --- 0.34218 0.34241 0.34478 0.34479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.55629375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28367 -0.47677 0.41484 -0.22173 Iteration 1 RMS(Cart)= 0.00356973 RMS(Int)= 0.00003559 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00003449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13554 0.00003 0.00112 -0.00074 0.00039 4.13593 R2 4.13660 0.00001 0.00117 -0.00088 0.00030 4.13690 R3 4.11648 -0.00013 0.00211 -0.00188 0.00022 4.11670 R4 4.10871 -0.00003 0.00234 -0.00099 0.00136 4.11007 R5 2.66660 0.00000 -0.00048 0.00039 -0.00009 2.66652 R6 2.66830 0.00000 -0.00025 0.00028 0.00003 2.66833 R7 3.54840 0.00016 0.00096 0.00071 0.00166 3.55007 R8 2.66663 -0.00002 -0.00042 0.00027 -0.00015 2.66647 R9 2.66868 0.00000 -0.00029 0.00029 0.00001 2.66869 R10 3.54658 0.00015 0.00104 0.00067 0.00170 3.54828 R11 2.07091 -0.00004 -0.00014 -0.00009 -0.00023 2.07068 R12 2.06881 0.00000 -0.00004 0.00002 -0.00002 2.06878 R13 2.92935 -0.00037 -0.00024 -0.00158 -0.00184 2.92751 R14 2.07037 -0.00003 -0.00011 -0.00007 -0.00018 2.07019 R15 2.06880 0.00001 -0.00004 0.00006 0.00002 2.06881 A1 1.81252 -0.00002 0.00157 0.00057 0.00221 1.81473 A2 1.65676 0.00012 -0.00093 0.00107 0.00027 1.65703 A3 1.63224 -0.00014 -0.00304 -0.00139 -0.00432 1.62792 A4 1.61837 -0.00001 -0.00194 -0.00019 -0.00204 1.61633 A5 1.67004 0.00001 -0.00154 -0.00013 -0.00153 1.66851 A6 2.90273 0.00002 0.00551 0.00044 0.00588 2.90861 A7 2.23230 -0.00008 -0.00141 -0.00073 -0.00218 2.23012 A8 2.16183 0.00004 0.00116 0.00068 0.00186 2.16369 A9 1.63733 -0.00002 -0.00166 -0.00076 -0.00245 1.63488 A10 1.76781 0.00010 0.00165 0.00105 0.00270 1.77051 A11 1.75600 -0.00001 -0.00092 -0.00049 -0.00145 1.75454 A12 1.79429 -0.00010 0.00012 -0.00066 -0.00049 1.79380 A13 2.23661 -0.00008 -0.00118 -0.00073 -0.00195 2.23466 A14 2.15754 0.00005 0.00083 0.00085 0.00170 2.15924 A15 1.63582 -0.00002 -0.00150 -0.00062 -0.00215 1.63367 A16 1.76757 0.00010 0.00164 0.00102 0.00266 1.77022 A17 1.76207 -0.00006 -0.00089 -0.00152 -0.00245 1.75962 A18 1.79032 -0.00006 0.00012 -0.00002 0.00015 1.79047 A19 1.83637 0.00000 -0.00102 0.00051 -0.00052 1.83584 A20 1.93343 -0.00008 -0.00080 -0.00036 -0.00114 1.93229 A21 1.98462 0.00001 0.00080 -0.00047 0.00032 1.98494 A22 1.87661 0.00002 0.00081 -0.00006 0.00074 1.87736 A23 1.91725 0.00000 0.00064 -0.00030 0.00035 1.91760 A24 1.91144 0.00005 -0.00039 0.00068 0.00027 1.91170 A25 1.98018 0.00002 0.00087 -0.00014 0.00071 1.98089 A26 1.83831 0.00000 -0.00083 -0.00006 -0.00090 1.83741 A27 1.93401 -0.00009 -0.00091 -0.00017 -0.00106 1.93294 A28 1.91927 -0.00001 0.00072 -0.00100 -0.00027 1.91900 A29 1.91011 0.00007 -0.00048 0.00131 0.00081 1.91092 A30 1.87832 0.00002 0.00068 -0.00002 0.00065 1.87897 D1 2.04000 -0.00007 -0.00249 -0.00030 -0.00278 2.03721 D2 -1.70892 0.00010 0.00128 0.00236 0.00365 -1.70527 D3 0.17940 -0.00002 0.00060 0.00119 0.00179 0.18119 D4 -2.60193 -0.00005 -0.00439 -0.00017 -0.00459 -2.60652 D5 -0.06766 0.00012 -0.00062 0.00249 0.00184 -0.06583 D6 1.82066 0.00000 -0.00130 0.00132 -0.00002 1.82064 D7 0.35152 -0.00005 -0.00048 0.00014 -0.00029 0.35124 D8 2.88579 0.00013 0.00329 0.00280 0.00614 2.89193 D9 -1.50907 0.00000 0.00261 0.00163 0.00428 -1.50479 D10 2.07569 -0.00013 -0.00380 -0.00345 -0.00723 2.06846 D11 -1.67399 0.00006 -0.00029 -0.00047 -0.00075 -1.67474 D12 0.20711 -0.00001 -0.00094 -0.00070 -0.00164 0.20547 D13 0.40446 -0.00025 -0.00265 -0.00455 -0.00715 0.39731 D14 2.93797 -0.00006 0.00085 -0.00157 -0.00067 2.93730 D15 -1.46412 -0.00013 0.00020 -0.00180 -0.00155 -1.46567 D16 -2.54848 -0.00027 -0.00695 -0.00485 -0.01184 -2.56032 D17 -0.01497 -0.00008 -0.00344 -0.00187 -0.00535 -0.02032 D18 1.86613 -0.00016 -0.00409 -0.00210 -0.00624 1.85989 D19 1.44998 -0.00004 0.00020 -0.00210 -0.00190 1.44808 D20 -2.81025 -0.00005 0.00020 -0.00206 -0.00187 -2.81212 D21 -0.64881 -0.00004 -0.00037 -0.00180 -0.00216 -0.65097 D22 -0.81384 0.00006 0.00244 -0.00098 0.00145 -0.81239 D23 1.20912 0.00004 0.00245 -0.00095 0.00148 1.21060 D24 -2.91262 0.00005 0.00187 -0.00068 0.00119 -2.91144 D25 -2.63403 -0.00002 0.00093 -0.00179 -0.00086 -2.63489 D26 -0.61107 -0.00004 0.00093 -0.00176 -0.00083 -0.61190 D27 1.55037 -0.00003 0.00036 -0.00149 -0.00113 1.54924 D28 -0.66705 -0.00005 0.00076 -0.00057 0.00018 -0.66687 D29 1.43299 -0.00006 0.00159 -0.00192 -0.00034 1.43265 D30 -2.82387 -0.00008 0.00148 -0.00206 -0.00060 -2.82447 D31 -2.93640 0.00005 0.00271 0.00077 0.00347 -2.93293 D32 -0.83637 0.00005 0.00355 -0.00058 0.00295 -0.83341 D33 1.18996 0.00002 0.00343 -0.00072 0.00270 1.19266 D34 1.52616 -0.00002 0.00120 0.00012 0.00132 1.52747 D35 -2.65699 -0.00003 0.00203 -0.00123 0.00080 -2.65620 D36 -0.63067 -0.00005 0.00192 -0.00137 0.00054 -0.63013 D37 0.96688 0.00005 0.00069 0.00180 0.00247 0.96935 D38 -1.08666 0.00004 0.00070 0.00265 0.00333 -1.08332 D39 3.13671 -0.00001 -0.00025 0.00248 0.00221 3.13892 D40 -1.08565 0.00004 0.00103 0.00167 0.00269 -1.08296 D41 -3.13918 0.00003 0.00103 0.00251 0.00355 -3.13563 D42 1.08418 -0.00002 0.00009 0.00235 0.00243 1.08661 D43 3.14020 -0.00001 -0.00008 0.00152 0.00142 -3.14157 D44 1.08667 -0.00001 -0.00008 0.00236 0.00228 1.08895 D45 -0.97315 -0.00007 -0.00102 0.00219 0.00116 -0.97199 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.020268 0.001800 NO RMS Displacement 0.003571 0.001200 NO Predicted change in Energy=-6.506380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.643668 0.185351 -0.006919 2 15 0 0.593080 -0.447331 -1.698164 3 1 0 0.413615 -1.576016 -2.525781 4 1 0 1.241625 0.445623 -2.578970 5 15 0 0.706436 0.059368 1.711726 6 1 0 1.125400 1.101007 2.566410 7 1 0 0.773409 -1.055592 2.575854 8 17 0 -0.259631 2.312369 -0.278992 9 17 0 -1.510853 -1.791423 0.259142 10 6 0 1.997901 -1.044507 -0.603151 11 1 0 1.709913 -2.055022 -0.292329 12 1 0 2.927070 -1.127297 -1.176103 13 6 0 2.236021 -0.157632 0.644521 14 1 0 2.518135 0.854716 0.335204 15 1 0 3.063684 -0.568164 1.231849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188639 0.000000 3 H 3.250374 1.411059 0.000000 4 H 3.199612 1.412018 2.185281 0.000000 5 P 2.189154 3.449194 4.551559 4.341162 0.000000 6 H 3.254236 4.568075 5.796853 5.188253 1.411038 7 H 3.196680 4.320848 5.140718 5.389349 1.412210 8 Cl 2.178466 3.218247 4.541020 3.320905 3.157889 9 Cl 2.174956 3.172407 3.392017 4.542619 3.232923 10 C 2.974211 1.878615 2.547346 2.587721 2.871424 11 H 3.261913 2.410054 2.626432 3.420708 3.081208 12 H 3.979976 2.486445 2.887981 2.698673 3.831311 13 C 2.972309 2.875996 3.922218 3.426898 1.877670 14 H 3.249938 3.088001 4.303801 3.207685 2.410320 15 H 3.980803 3.834510 4.707273 4.343962 2.486101 6 7 8 9 10 6 H 0.000000 7 H 2.185155 0.000000 8 Cl 3.388514 4.534367 0.000000 9 Cl 4.543067 3.335634 4.323917 0.000000 10 C 3.925634 3.406696 4.058343 3.689551 0.000000 11 H 4.298204 3.178423 4.790969 3.278252 1.095759 12 H 4.713572 4.326729 4.774011 4.711279 1.094753 13 C 2.551727 2.583721 3.630711 4.105710 1.549171 14 H 2.641714 3.422551 3.196557 4.820848 2.181330 15 H 2.885156 2.699869 4.650219 4.834140 2.174862 11 12 13 14 15 11 H 0.000000 12 H 1.767258 0.000000 13 C 2.180496 2.175424 0.000000 14 H 3.084411 2.525798 1.095497 0.000000 15 H 2.523205 2.475789 1.094768 1.768101 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 -0.063782 0.764960 -0.010978 2 15 0 -0.277464 -0.628593 -1.685043 3 1 0 -1.425450 -0.867013 -2.470135 4 1 0 0.755110 -0.925368 -2.601291 5 15 0 0.358655 -0.529035 1.703524 6 1 0 1.511146 -0.545204 2.517484 7 1 0 -0.628412 -0.980124 2.607159 8 17 0 2.050058 1.157428 -0.362211 9 17 0 -2.208656 0.877469 0.331498 10 6 0 -0.298328 -2.145467 -0.576957 11 1 0 -1.333459 -2.231850 -0.228060 12 1 0 -0.067007 -3.048032 -1.151719 13 6 0 0.659580 -2.044369 0.636353 14 1 0 1.694397 -1.951832 0.288927 15 1 0 0.590361 -2.959289 1.233553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0381558 0.8941908 0.8369072 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.2444477651 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000905 -0.002329 0.007585 Ang= -0.92 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33180240 A.U. after 17 cycles NFock= 17 Conv=0.14D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000285177 0.000121746 -0.000010812 2 15 -0.000111737 -0.000029268 -0.000021417 3 1 -0.000023297 0.000041208 -0.000006686 4 1 0.000121278 -0.000022100 0.000066807 5 15 -0.000162543 -0.000059942 0.000067919 6 1 0.000116720 0.000025544 -0.000114364 7 1 0.000003074 0.000039276 0.000039293 8 17 -0.000220011 -0.000078436 0.000039502 9 17 0.000030706 0.000033213 -0.000033833 10 6 0.000017135 0.000030950 0.000106426 11 1 0.000006788 -0.000024394 -0.000042114 12 1 -0.000014023 -0.000035205 -0.000048296 13 6 -0.000068154 -0.000121616 -0.000125588 14 1 0.000018763 0.000034697 0.000041747 15 1 0.000000126 0.000044328 0.000041416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285177 RMS 0.000083977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182367 RMS 0.000048787 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 2 3 4 5 6 7 DE= -9.23D-06 DEPred=-6.51D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7085D-02 Trust test= 1.42D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00509 0.01034 0.01607 0.02839 0.03968 Eigenvalues --- 0.04790 0.04944 0.05077 0.05561 0.05905 Eigenvalues --- 0.06007 0.06167 0.06929 0.07593 0.07742 Eigenvalues --- 0.08312 0.08397 0.10100 0.10791 0.11071 Eigenvalues --- 0.12037 0.12240 0.12336 0.12811 0.14099 Eigenvalues --- 0.14381 0.18227 0.18588 0.19437 0.20080 Eigenvalues --- 0.20833 0.20838 0.20851 0.22023 0.27217 Eigenvalues --- 0.34222 0.34268 0.34478 0.34484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.72055975D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51878 -0.46359 -0.18531 0.20520 -0.07508 Iteration 1 RMS(Cart)= 0.00246811 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13593 -0.00002 0.00075 -0.00030 0.00045 4.13638 R2 4.13690 -0.00004 0.00070 -0.00044 0.00026 4.13716 R3 4.11670 -0.00012 -0.00090 -0.00025 -0.00115 4.11555 R4 4.11007 -0.00005 -0.00035 0.00045 0.00009 4.11016 R5 2.66652 -0.00003 -0.00023 0.00008 -0.00015 2.66636 R6 2.66833 0.00000 -0.00014 0.00021 0.00006 2.66839 R7 3.55007 -0.00002 0.00044 0.00011 0.00056 3.55062 R8 2.66647 -0.00002 -0.00026 0.00016 -0.00010 2.66637 R9 2.66869 -0.00001 -0.00014 0.00016 0.00002 2.66871 R10 3.54828 -0.00001 0.00048 0.00030 0.00078 3.54906 R11 2.07068 0.00001 -0.00011 0.00006 -0.00004 2.07064 R12 2.06878 0.00002 -0.00002 0.00006 0.00005 2.06883 R13 2.92751 -0.00003 -0.00130 0.00042 -0.00087 2.92664 R14 2.07019 0.00003 -0.00007 0.00012 0.00005 2.07024 R15 2.06881 0.00001 0.00001 0.00001 0.00002 2.06883 A1 1.81473 -0.00002 -0.00020 0.00057 0.00036 1.81510 A2 1.65703 0.00012 0.00098 0.00096 0.00194 1.65896 A3 1.62792 -0.00005 -0.00094 -0.00064 -0.00156 1.62636 A4 1.61633 0.00006 0.00010 0.00055 0.00066 1.61699 A5 1.66851 0.00002 0.00028 -0.00029 -0.00002 1.66848 A6 2.90861 -0.00012 -0.00031 -0.00056 -0.00087 2.90774 A7 2.23012 -0.00001 -0.00071 -0.00001 -0.00070 2.22942 A8 2.16369 0.00002 0.00026 0.00059 0.00085 2.16454 A9 1.63488 0.00003 -0.00038 -0.00023 -0.00060 1.63428 A10 1.77051 0.00001 0.00143 -0.00029 0.00114 1.77166 A11 1.75454 -0.00002 -0.00089 0.00021 -0.00065 1.75389 A12 1.79380 -0.00007 -0.00076 -0.00056 -0.00133 1.79247 A13 2.23466 -0.00002 -0.00062 -0.00029 -0.00090 2.23375 A14 2.15924 0.00005 0.00029 0.00095 0.00124 2.16048 A15 1.63367 0.00000 -0.00029 -0.00024 -0.00052 1.63316 A16 1.77022 0.00000 0.00141 -0.00026 0.00114 1.77137 A17 1.75962 -0.00003 -0.00148 -0.00037 -0.00183 1.75779 A18 1.79047 -0.00003 -0.00041 -0.00016 -0.00058 1.78988 A19 1.83584 0.00000 -0.00010 -0.00008 -0.00018 1.83567 A20 1.93229 -0.00002 -0.00088 -0.00008 -0.00096 1.93133 A21 1.98494 -0.00004 -0.00029 -0.00014 -0.00044 1.98449 A22 1.87736 -0.00002 0.00048 -0.00055 -0.00008 1.87728 A23 1.91760 0.00003 0.00040 0.00045 0.00085 1.91845 A24 1.91170 0.00005 0.00045 0.00035 0.00080 1.91250 A25 1.98089 0.00001 -0.00002 0.00048 0.00046 1.98135 A26 1.83741 -0.00002 -0.00031 -0.00033 -0.00064 1.83677 A27 1.93294 -0.00004 -0.00086 -0.00009 -0.00096 1.93199 A28 1.91900 0.00003 0.00009 0.00029 0.00038 1.91938 A29 1.91092 0.00003 0.00071 0.00024 0.00095 1.91187 A30 1.87897 -0.00002 0.00038 -0.00066 -0.00028 1.87869 D1 2.03721 0.00000 -0.00060 0.00107 0.00047 2.03769 D2 -1.70527 0.00006 0.00219 0.00168 0.00387 -1.70140 D3 0.18119 0.00000 0.00103 0.00099 0.00202 0.18322 D4 -2.60652 0.00010 -0.00025 0.00195 0.00169 -2.60484 D5 -0.06583 0.00015 0.00253 0.00255 0.00509 -0.06074 D6 1.82064 0.00009 0.00137 0.00187 0.00324 1.82388 D7 0.35124 0.00000 -0.00062 0.00149 0.00086 0.35210 D8 2.89193 0.00005 0.00217 0.00209 0.00426 2.89620 D9 -1.50479 0.00000 0.00101 0.00141 0.00242 -1.50237 D10 2.06846 -0.00004 -0.00296 -0.00197 -0.00493 2.06353 D11 -1.67474 0.00003 0.00000 -0.00109 -0.00109 -1.67582 D12 0.20547 0.00001 -0.00064 -0.00119 -0.00184 0.20364 D13 0.39731 -0.00018 -0.00398 -0.00314 -0.00712 0.39019 D14 2.93730 -0.00011 -0.00102 -0.00226 -0.00328 2.93402 D15 -1.46567 -0.00013 -0.00166 -0.00237 -0.00403 -1.46970 D16 -2.56032 -0.00009 -0.00387 -0.00263 -0.00651 -2.56683 D17 -0.02032 -0.00002 -0.00092 -0.00175 -0.00267 -0.02299 D18 1.85989 -0.00004 -0.00155 -0.00186 -0.00342 1.85647 D19 1.44808 0.00001 -0.00131 0.00017 -0.00115 1.44693 D20 -2.81212 -0.00003 -0.00124 -0.00056 -0.00180 -2.81392 D21 -0.65097 0.00000 -0.00157 -0.00026 -0.00183 -0.65280 D22 -0.81239 0.00002 -0.00027 0.00019 -0.00008 -0.81247 D23 1.21060 -0.00002 -0.00020 -0.00053 -0.00073 1.20987 D24 -2.91144 0.00000 -0.00053 -0.00023 -0.00076 -2.91220 D25 -2.63489 0.00003 -0.00135 0.00057 -0.00077 -2.63566 D26 -0.61190 -0.00001 -0.00127 -0.00015 -0.00142 -0.61332 D27 1.54924 0.00001 -0.00160 0.00015 -0.00145 1.54779 D28 -0.66687 -0.00003 -0.00048 0.00106 0.00057 -0.66629 D29 1.43265 0.00000 -0.00059 0.00146 0.00087 1.43352 D30 -2.82447 -0.00005 -0.00073 0.00045 -0.00028 -2.82475 D31 -2.93293 0.00000 0.00060 0.00152 0.00211 -2.93081 D32 -0.83341 0.00003 0.00049 0.00192 0.00241 -0.83100 D33 1.19266 -0.00002 0.00035 0.00091 0.00126 1.19392 D34 1.52747 0.00002 -0.00037 0.00194 0.00157 1.52905 D35 -2.65620 0.00004 -0.00047 0.00235 0.00187 -2.65433 D36 -0.63013 0.00000 -0.00062 0.00134 0.00072 -0.62941 D37 0.96935 0.00001 0.00157 -0.00046 0.00111 0.97046 D38 -1.08332 0.00001 0.00191 -0.00054 0.00137 -1.08195 D39 3.13892 0.00000 0.00097 -0.00005 0.00092 3.13984 D40 -1.08296 0.00002 0.00161 -0.00058 0.00103 -1.08193 D41 -3.13563 0.00001 0.00195 -0.00066 0.00129 -3.13434 D42 1.08661 0.00000 0.00100 -0.00017 0.00084 1.08745 D43 -3.14157 -0.00001 0.00053 -0.00039 0.00014 -3.14143 D44 1.08895 -0.00001 0.00087 -0.00047 0.00041 1.08935 D45 -0.97199 -0.00002 -0.00007 0.00002 -0.00005 -0.97204 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011658 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-2.543299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.643561 0.185366 -0.006833 2 15 0 0.593511 -0.446015 -1.698635 3 1 0 0.413649 -1.574513 -2.526283 4 1 0 1.245366 0.446725 -2.577265 5 15 0 0.706416 0.060162 1.712144 6 1 0 1.127955 1.103749 2.563088 7 1 0 0.774463 -1.053571 2.577782 8 17 0 -0.265800 2.313177 -0.276600 9 17 0 -1.506779 -1.793526 0.256777 10 6 0 1.997012 -1.045684 -0.602787 11 1 0 1.707194 -2.055831 -0.292553 12 1 0 2.925771 -1.129973 -1.176233 13 6 0 2.235723 -0.158854 0.644230 14 1 0 2.518363 0.853394 0.334979 15 1 0 3.062853 -0.569157 1.232485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188877 0.000000 3 H 3.249999 1.410978 0.000000 4 H 3.200544 1.412053 2.186266 0.000000 5 P 2.189291 3.449981 4.552157 4.340383 0.000000 6 H 3.253642 4.566145 5.795258 5.183503 1.410983 7 H 3.197810 4.323148 5.143252 5.389541 1.412219 8 Cl 2.177857 3.220829 4.542781 3.325707 3.158541 9 Cl 2.175005 3.170274 3.388425 4.541456 3.233030 10 C 2.973764 1.878909 2.546868 2.586663 2.871835 11 H 3.260468 2.410159 2.625734 3.419940 3.081849 12 H 3.979667 2.485989 2.886349 2.696782 3.832060 13 C 2.971977 2.875471 3.921249 3.424261 1.878081 14 H 3.249748 3.086925 4.302485 3.204227 2.410177 15 H 3.980292 3.834616 4.707161 4.341598 2.485742 6 7 8 9 10 6 H 0.000000 7 H 2.186138 0.000000 8 Cl 3.386605 4.534825 0.000000 9 Cl 4.544788 3.337464 4.323139 0.000000 10 C 3.924039 3.407448 4.063086 3.684381 0.000000 11 H 4.298040 3.180147 4.793871 3.271114 1.095736 12 H 4.712132 4.327424 4.780246 4.705457 1.094779 13 C 2.550164 2.583491 3.635449 4.102267 1.548709 14 H 2.638254 3.421676 3.202587 4.818098 2.181217 15 H 2.883219 2.698372 4.654581 4.830385 2.175159 11 12 13 14 15 11 H 0.000000 12 H 1.767211 0.000000 13 C 2.180694 2.175620 0.000000 14 H 3.084702 2.526557 1.095522 0.000000 15 H 2.524629 2.476940 1.094777 1.767947 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 -0.052926 0.765456 -0.009043 2 15 0 -0.290609 -0.621132 -1.685964 3 1 0 -1.444503 -0.841282 -2.467580 4 1 0 0.735534 -0.933487 -2.604309 5 15 0 0.357990 -0.537724 1.701473 6 1 0 1.515520 -0.573601 2.507521 7 1 0 -0.630580 -0.977524 2.609034 8 17 0 2.063668 1.135241 -0.364497 9 17 0 -2.195544 0.902767 0.338780 10 6 0 -0.331636 -2.139614 -0.580148 11 1 0 -1.366961 -2.210422 -0.228401 12 1 0 -0.116546 -3.044188 -1.158096 13 6 0 0.631933 -2.055194 0.629359 14 1 0 1.666821 -1.976918 0.278577 15 1 0 0.552045 -2.969787 1.225742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0379169 0.8943579 0.8368720 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.2426748741 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001219 -0.001449 0.006397 Ang= -0.76 deg. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33180688 A.U. after 16 cycles NFock= 16 Conv=0.42D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000249843 0.000096946 -0.000020282 2 15 0.000000326 -0.000052344 0.000187720 3 1 -0.000032656 0.000079608 -0.000093677 4 1 0.000048886 -0.000032150 0.000000384 5 15 -0.000035757 -0.000086055 -0.000133769 6 1 0.000042122 -0.000007569 -0.000012970 7 1 -0.000022052 0.000072720 0.000085688 8 17 -0.000169565 -0.000033123 0.000005040 9 17 0.000022472 0.000001456 0.000003913 10 6 -0.000076503 -0.000012602 -0.000124915 11 1 0.000018824 -0.000014124 0.000015111 12 1 0.000018011 -0.000015951 0.000018554 13 6 -0.000122593 -0.000019675 0.000089938 14 1 0.000034246 0.000015080 -0.000004069 15 1 0.000024396 0.000007783 -0.000016664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249843 RMS 0.000074697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126504 RMS 0.000038060 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 2 3 4 5 6 7 8 DE= -4.48D-06 DEPred=-2.54D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3723D-02 Trust test= 1.76D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00510 0.00629 0.01620 0.02126 0.03818 Eigenvalues --- 0.04763 0.05009 0.05168 0.05542 0.05958 Eigenvalues --- 0.06025 0.06353 0.06918 0.07598 0.07878 Eigenvalues --- 0.08383 0.08810 0.09957 0.10755 0.11080 Eigenvalues --- 0.12054 0.12218 0.12273 0.12774 0.14000 Eigenvalues --- 0.14387 0.18227 0.18989 0.19428 0.19988 Eigenvalues --- 0.20834 0.20839 0.20848 0.21835 0.27969 Eigenvalues --- 0.34225 0.34291 0.34475 0.34482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.12419296D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30839 -1.48608 0.14142 0.05189 -0.01562 Iteration 1 RMS(Cart)= 0.00404269 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13638 -0.00006 -0.00020 -0.00012 -0.00032 4.13605 R2 4.13716 -0.00007 -0.00045 -0.00008 -0.00052 4.13664 R3 4.11555 -0.00006 -0.00185 -0.00006 -0.00191 4.11364 R4 4.11016 -0.00001 -0.00047 0.00056 0.00009 4.11025 R5 2.66636 0.00000 -0.00015 0.00005 -0.00010 2.66627 R6 2.66839 0.00000 0.00009 0.00001 0.00010 2.66849 R7 3.55062 -0.00006 0.00008 0.00004 0.00013 3.55075 R8 2.66637 0.00000 -0.00007 0.00002 -0.00006 2.66631 R9 2.66871 -0.00001 0.00003 -0.00003 0.00000 2.66870 R10 3.54906 -0.00005 0.00036 0.00021 0.00057 3.54963 R11 2.07064 0.00001 0.00003 -0.00004 -0.00001 2.07063 R12 2.06883 0.00001 0.00008 -0.00003 0.00006 2.06889 R13 2.92664 0.00005 -0.00068 -0.00013 -0.00081 2.92582 R14 2.07024 0.00002 0.00013 0.00000 0.00013 2.07037 R15 2.06883 0.00001 0.00004 0.00002 0.00005 2.06888 A1 1.81510 0.00003 0.00022 0.00029 0.00051 1.81561 A2 1.65896 0.00008 0.00229 0.00084 0.00314 1.66210 A3 1.62636 -0.00002 -0.00126 -0.00052 -0.00177 1.62459 A4 1.61699 0.00007 0.00114 0.00075 0.00190 1.61888 A5 1.66848 -0.00002 0.00005 -0.00044 -0.00037 1.66811 A6 2.90774 -0.00009 -0.00187 -0.00056 -0.00243 2.90531 A7 2.22942 0.00002 -0.00039 0.00008 -0.00030 2.22912 A8 2.16454 0.00001 0.00089 0.00011 0.00100 2.16554 A9 1.63428 0.00000 -0.00032 -0.00032 -0.00064 1.63363 A10 1.77166 -0.00004 0.00061 -0.00038 0.00023 1.77188 A11 1.75389 0.00002 -0.00046 0.00050 0.00004 1.75393 A12 1.79247 0.00000 -0.00153 0.00029 -0.00123 1.79124 A13 2.23375 0.00000 -0.00071 -0.00037 -0.00109 2.23266 A14 2.16048 0.00004 0.00146 0.00061 0.00207 2.16254 A15 1.63316 -0.00002 -0.00027 -0.00020 -0.00047 1.63268 A16 1.77137 -0.00004 0.00062 -0.00034 0.00027 1.77164 A17 1.75779 0.00001 -0.00182 0.00002 -0.00180 1.75599 A18 1.78988 0.00002 -0.00067 0.00046 -0.00020 1.78968 A19 1.83567 0.00003 -0.00002 0.00042 0.00039 1.83606 A20 1.93133 0.00002 -0.00080 0.00038 -0.00041 1.93092 A21 1.98449 -0.00002 -0.00067 -0.00016 -0.00084 1.98366 A22 1.87728 -0.00001 -0.00046 0.00035 -0.00011 1.87718 A23 1.91845 -0.00001 0.00092 -0.00050 0.00042 1.91886 A24 1.91250 0.00000 0.00100 -0.00043 0.00057 1.91307 A25 1.98135 0.00002 0.00041 0.00021 0.00062 1.98197 A26 1.83677 0.00001 -0.00058 0.00032 -0.00026 1.83650 A27 1.93199 0.00001 -0.00079 0.00024 -0.00055 1.93144 A28 1.91938 -0.00001 0.00041 -0.00052 -0.00011 1.91927 A29 1.91187 -0.00001 0.00112 -0.00035 0.00077 1.91264 A30 1.87869 -0.00001 -0.00069 0.00011 -0.00058 1.87811 D1 2.03769 0.00003 0.00127 0.00169 0.00296 2.04064 D2 -1.70140 0.00000 0.00411 0.00112 0.00523 -1.69617 D3 0.18322 0.00000 0.00224 0.00128 0.00352 0.18674 D4 -2.60484 0.00013 0.00307 0.00271 0.00578 -2.59906 D5 -0.06074 0.00009 0.00591 0.00215 0.00806 -0.05268 D6 1.82388 0.00010 0.00405 0.00230 0.00635 1.83023 D7 0.35210 0.00006 0.00150 0.00225 0.00375 0.35585 D8 2.89620 0.00002 0.00434 0.00168 0.00603 2.90223 D9 -1.50237 0.00003 0.00248 0.00184 0.00432 -1.49805 D10 2.06353 0.00000 -0.00483 -0.00148 -0.00630 2.05723 D11 -1.67582 -0.00001 -0.00141 -0.00182 -0.00323 -1.67905 D12 0.20364 0.00001 -0.00202 -0.00122 -0.00324 0.20040 D13 0.39019 -0.00009 -0.00752 -0.00255 -0.01007 0.38012 D14 2.93402 -0.00011 -0.00410 -0.00290 -0.00699 2.92703 D15 -1.46970 -0.00009 -0.00471 -0.00230 -0.00701 -1.47671 D16 -2.56683 -0.00002 -0.00608 -0.00209 -0.00818 -2.57500 D17 -0.02299 -0.00004 -0.00266 -0.00244 -0.00510 -0.02810 D18 1.85647 -0.00002 -0.00327 -0.00184 -0.00512 1.85135 D19 1.44693 0.00000 -0.00111 -0.00140 -0.00251 1.44441 D20 -2.81392 0.00001 -0.00204 -0.00058 -0.00262 -2.81654 D21 -0.65280 0.00001 -0.00184 -0.00097 -0.00281 -0.65561 D22 -0.81247 -0.00002 -0.00050 -0.00152 -0.00202 -0.81449 D23 1.20987 -0.00002 -0.00144 -0.00069 -0.00213 1.20774 D24 -2.91220 -0.00002 -0.00123 -0.00109 -0.00232 -2.91452 D25 -2.63566 0.00002 -0.00064 -0.00132 -0.00196 -2.63763 D26 -0.61332 0.00002 -0.00157 -0.00050 -0.00207 -0.61539 D27 1.54779 0.00002 -0.00137 -0.00089 -0.00226 1.54553 D28 -0.66629 -0.00001 0.00077 0.00069 0.00146 -0.66483 D29 1.43352 -0.00001 0.00112 0.00038 0.00150 1.43502 D30 -2.82475 -0.00001 -0.00039 0.00081 0.00041 -2.82434 D31 -2.93081 -0.00001 0.00203 0.00114 0.00317 -2.92765 D32 -0.83100 -0.00001 0.00238 0.00083 0.00321 -0.82779 D33 1.19392 -0.00001 0.00086 0.00126 0.00212 1.19604 D34 1.52905 0.00003 0.00206 0.00138 0.00343 1.53248 D35 -2.65433 0.00003 0.00241 0.00107 0.00348 -2.65085 D36 -0.62941 0.00003 0.00089 0.00150 0.00239 -0.62702 D37 0.97046 0.00001 0.00083 0.00032 0.00114 0.97160 D38 -1.08195 -0.00001 0.00103 0.00013 0.00116 -1.08079 D39 3.13984 0.00002 0.00095 0.00052 0.00147 3.14131 D40 -1.08193 0.00000 0.00066 0.00024 0.00089 -1.08104 D41 -3.13434 -0.00002 0.00086 0.00005 0.00091 -3.13343 D42 1.08745 0.00001 0.00078 0.00044 0.00121 1.08867 D43 -3.14143 0.00002 0.00007 0.00037 0.00043 -3.14099 D44 1.08935 0.00000 0.00027 0.00018 0.00045 1.08980 D45 -0.97204 0.00003 0.00019 0.00057 0.00076 -0.97129 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.021386 0.001800 NO RMS Displacement 0.004042 0.001200 NO Predicted change in Energy=-2.698111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.642942 0.185188 -0.006759 2 15 0 0.594457 -0.443874 -1.698963 3 1 0 0.413687 -1.570584 -2.528759 4 1 0 1.250379 0.448944 -2.574567 5 15 0 0.706630 0.061534 1.712296 6 1 0 1.131109 1.107714 2.558529 7 1 0 0.775454 -1.049398 2.581463 8 17 0 -0.277117 2.314361 -0.274047 9 17 0 -1.500081 -1.796707 0.254487 10 6 0 1.995708 -1.047762 -0.602438 11 1 0 1.703231 -2.057181 -0.292349 12 1 0 2.924322 -1.134524 -1.175807 13 6 0 2.235489 -0.161105 0.643960 14 1 0 2.519873 0.850596 0.334267 15 1 0 3.061937 -0.571753 1.232983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188705 0.000000 3 H 3.249567 1.410927 0.000000 4 H 3.201230 1.412105 2.186469 0.000000 5 P 2.189014 3.450320 4.553698 4.338542 0.000000 6 H 3.252539 4.563075 5.793830 5.176570 1.410952 7 H 3.199210 4.326831 5.149454 5.390291 1.412217 8 Cl 2.176843 3.224576 4.544638 3.332479 3.160466 9 Cl 2.175051 3.167525 3.385277 4.539993 3.232312 10 C 2.972788 1.878976 2.546928 2.585524 2.872325 11 H 3.257961 2.410540 2.627019 3.419687 3.082331 12 H 3.979157 2.485751 2.885119 2.695549 3.832734 13 C 2.971315 2.874410 3.920681 3.420748 1.878382 14 H 3.249995 3.084949 4.300588 3.199103 2.410277 15 H 3.979453 3.834203 4.707610 4.338317 2.485611 6 7 8 9 10 6 H 0.000000 7 H 2.186354 0.000000 8 Cl 3.385644 4.536157 0.000000 9 Cl 4.546145 3.339363 4.321559 0.000000 10 C 3.922412 3.409729 4.071541 3.676381 0.000000 11 H 4.297835 3.183582 4.799218 3.260074 1.095731 12 H 4.710468 4.329199 4.791366 4.696762 1.094808 13 C 2.548554 2.583541 3.644702 4.096507 1.548278 14 H 2.634789 3.420945 3.214935 4.814002 2.180810 15 H 2.881974 2.697137 4.663697 4.823896 2.175362 11 12 13 14 15 11 H 0.000000 12 H 1.767161 0.000000 13 C 2.180614 2.175681 0.000000 14 H 3.084594 2.526778 1.095593 0.000000 15 H 2.525710 2.477482 1.094804 1.767654 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 -0.034050 0.765519 -0.005663 2 15 0 -0.308902 -0.607351 -1.687957 3 1 0 -1.469177 -0.794616 -2.468604 4 1 0 0.707672 -0.944543 -2.608240 5 15 0 0.352208 -0.553608 1.698007 6 1 0 1.514466 -0.623015 2.494953 7 1 0 -0.640611 -0.972887 2.610626 8 17 0 2.087289 1.096918 -0.364468 9 17 0 -2.172496 0.946758 0.347965 10 6 0 -0.387793 -2.128250 -0.587416 11 1 0 -1.423485 -2.172567 -0.232448 12 1 0 -0.199166 -3.035993 -1.169676 13 6 0 0.581839 -2.073485 0.618395 14 1 0 1.617136 -2.020772 0.263844 15 1 0 0.481233 -2.987837 1.212058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0374423 0.8948174 0.8368264 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.2969431437 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.002301 -0.001437 0.011122 Ang= -1.31 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33181038 A.U. after 16 cycles NFock= 16 Conv=0.88D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000077471 0.000088977 -0.000023080 2 15 0.000114216 -0.000112605 0.000244352 3 1 -0.000043180 0.000088703 -0.000127189 4 1 -0.000013551 -0.000008715 -0.000028684 5 15 0.000122215 -0.000064729 -0.000198439 6 1 -0.000034314 -0.000017191 0.000056251 7 1 -0.000049785 0.000063112 0.000084310 8 17 -0.000071413 0.000031355 -0.000029535 9 17 0.000016718 -0.000062470 0.000038942 10 6 -0.000122706 -0.000114655 -0.000275363 11 1 0.000001801 0.000001530 0.000015396 12 1 0.000032093 0.000012882 0.000058740 13 6 -0.000070513 0.000114452 0.000240453 14 1 0.000019416 0.000004225 -0.000004447 15 1 0.000021532 -0.000024872 -0.000051706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275363 RMS 0.000094894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176330 RMS 0.000039296 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 2 3 4 5 6 7 8 9 DE= -3.50D-06 DEPred=-2.70D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 8.4853D-01 8.4574D-02 Trust test= 1.30D+00 RLast= 2.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00404 0.00521 0.01652 0.01937 0.03660 Eigenvalues --- 0.04774 0.05015 0.05340 0.05554 0.05961 Eigenvalues --- 0.06021 0.06630 0.07062 0.07385 0.07604 Eigenvalues --- 0.08385 0.08744 0.10013 0.10813 0.11056 Eigenvalues --- 0.11506 0.12055 0.12243 0.12775 0.14043 Eigenvalues --- 0.15456 0.18231 0.18486 0.19405 0.20334 Eigenvalues --- 0.20837 0.20841 0.20856 0.21913 0.29717 Eigenvalues --- 0.34223 0.34265 0.34479 0.34485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.79846652D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.56129 -2.77386 1.05630 0.19812 -0.04185 Iteration 1 RMS(Cart)= 0.00409941 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13605 -0.00003 -0.00049 -0.00025 -0.00074 4.13531 R2 4.13664 -0.00003 -0.00055 -0.00018 -0.00073 4.13591 R3 4.11364 0.00002 -0.00097 -0.00029 -0.00126 4.11238 R4 4.11025 0.00005 0.00053 0.00019 0.00072 4.11097 R5 2.66627 0.00001 0.00002 0.00000 0.00002 2.66628 R6 2.66849 0.00001 0.00008 0.00002 0.00010 2.66859 R7 3.55075 -0.00007 -0.00026 -0.00046 -0.00072 3.55003 R8 2.66631 0.00001 0.00003 0.00000 0.00004 2.66635 R9 2.66870 0.00000 -0.00002 0.00001 -0.00002 2.66869 R10 3.54963 -0.00005 0.00017 -0.00026 -0.00009 3.54954 R11 2.07063 0.00000 0.00002 -0.00005 -0.00003 2.07060 R12 2.06889 0.00000 0.00001 -0.00001 0.00000 2.06889 R13 2.92582 0.00018 0.00001 0.00062 0.00063 2.92645 R14 2.07037 0.00001 0.00013 -0.00002 0.00011 2.07048 R15 2.06888 0.00000 0.00004 -0.00002 0.00002 2.06890 A1 1.81561 0.00005 0.00030 0.00017 0.00047 1.81608 A2 1.66210 0.00002 0.00243 0.00004 0.00247 1.66457 A3 1.62459 0.00000 -0.00073 -0.00053 -0.00125 1.62334 A4 1.61888 0.00006 0.00216 0.00014 0.00229 1.62118 A5 1.66811 -0.00005 -0.00049 -0.00066 -0.00114 1.66697 A6 2.90531 -0.00002 -0.00280 0.00079 -0.00200 2.90331 A7 2.22912 0.00004 0.00039 0.00003 0.00042 2.22953 A8 2.16554 -0.00002 0.00038 -0.00031 0.00008 2.16562 A9 1.63363 -0.00001 -0.00024 -0.00009 -0.00033 1.63330 A10 1.77188 -0.00005 -0.00097 0.00013 -0.00084 1.77105 A11 1.75393 0.00003 0.00092 0.00030 0.00121 1.75514 A12 1.79124 0.00005 -0.00023 0.00012 -0.00010 1.79113 A13 2.23266 0.00002 -0.00059 -0.00034 -0.00092 2.23174 A14 2.16254 0.00000 0.00152 -0.00001 0.00152 2.16406 A15 1.63268 -0.00002 -0.00009 0.00005 -0.00004 1.63264 A16 1.77164 -0.00005 -0.00089 0.00014 -0.00075 1.77089 A17 1.75599 0.00004 -0.00036 0.00009 -0.00027 1.75572 A18 1.78968 0.00005 0.00038 0.00028 0.00066 1.79034 A19 1.83606 0.00001 0.00069 -0.00041 0.00028 1.83634 A20 1.93092 0.00004 0.00047 0.00008 0.00055 1.93147 A21 1.98366 -0.00001 -0.00063 0.00004 -0.00059 1.98307 A22 1.87718 0.00000 0.00005 0.00009 0.00014 1.87732 A23 1.91886 -0.00001 -0.00031 0.00043 0.00011 1.91898 A24 1.91307 -0.00004 -0.00022 -0.00021 -0.00043 1.91264 A25 1.98197 0.00001 0.00051 0.00008 0.00059 1.98256 A26 1.83650 0.00001 0.00033 -0.00037 -0.00005 1.83645 A27 1.93144 0.00003 0.00023 0.00003 0.00026 1.93170 A28 1.91927 -0.00001 -0.00046 0.00026 -0.00020 1.91907 A29 1.91264 -0.00003 -0.00020 -0.00002 -0.00023 1.91241 A30 1.87811 0.00000 -0.00044 0.00001 -0.00043 1.87769 D1 2.04064 0.00005 0.00397 0.00107 0.00504 2.04568 D2 -1.69617 -0.00004 0.00322 0.00075 0.00397 -1.69221 D3 0.18674 0.00001 0.00287 0.00075 0.00362 0.19036 D4 -2.59906 0.00012 0.00686 0.00124 0.00811 -2.59095 D5 -0.05268 0.00003 0.00611 0.00092 0.00703 -0.04565 D6 1.83023 0.00007 0.00576 0.00092 0.00668 1.83691 D7 0.35585 0.00010 0.00464 0.00187 0.00651 0.36236 D8 2.90223 0.00001 0.00388 0.00155 0.00543 2.90766 D9 -1.49805 0.00006 0.00354 0.00155 0.00508 -1.49296 D10 2.05723 0.00004 -0.00349 -0.00073 -0.00422 2.05300 D11 -1.67905 -0.00004 -0.00360 -0.00117 -0.00477 -1.68382 D12 0.20040 0.00001 -0.00278 -0.00078 -0.00356 0.19683 D13 0.38012 0.00001 -0.00658 -0.00082 -0.00740 0.37272 D14 2.92703 -0.00007 -0.00669 -0.00125 -0.00795 2.91908 D15 -1.47671 -0.00002 -0.00587 -0.00087 -0.00674 -1.48345 D16 -2.57500 0.00003 -0.00434 -0.00142 -0.00576 -2.58076 D17 -0.02810 -0.00005 -0.00445 -0.00186 -0.00631 -0.03440 D18 1.85135 0.00000 -0.00362 -0.00148 -0.00510 1.84625 D19 1.44441 0.00002 -0.00220 -0.00004 -0.00224 1.44217 D20 -2.81654 0.00005 -0.00153 -0.00013 -0.00165 -2.81819 D21 -0.65561 0.00002 -0.00192 -0.00032 -0.00223 -0.65785 D22 -0.81449 -0.00003 -0.00275 -0.00011 -0.00286 -0.81736 D23 1.20774 0.00000 -0.00208 -0.00020 -0.00228 1.20547 D24 -2.91452 -0.00002 -0.00247 -0.00039 -0.00286 -2.91737 D25 -2.63763 0.00000 -0.00193 -0.00037 -0.00229 -2.63992 D26 -0.61539 0.00003 -0.00125 -0.00045 -0.00170 -0.61710 D27 1.54553 0.00001 -0.00164 -0.00064 -0.00228 1.54325 D28 -0.66483 0.00002 0.00169 0.00080 0.00249 -0.66235 D29 1.43502 0.00001 0.00162 0.00092 0.00254 1.43757 D30 -2.82434 0.00003 0.00140 0.00074 0.00214 -2.82219 D31 -2.92765 0.00000 0.00241 0.00112 0.00353 -2.92412 D32 -0.82779 -0.00001 0.00234 0.00124 0.00358 -0.82421 D33 1.19604 0.00001 0.00212 0.00106 0.00318 1.19922 D34 1.53248 0.00002 0.00335 0.00087 0.00423 1.53671 D35 -2.65085 0.00002 0.00329 0.00100 0.00428 -2.64657 D36 -0.62702 0.00004 0.00307 0.00082 0.00388 -0.62314 D37 0.97160 -0.00001 0.00021 -0.00027 -0.00006 0.97154 D38 -1.08079 -0.00001 -0.00020 -0.00003 -0.00024 -1.08103 D39 3.14131 0.00002 0.00073 -0.00019 0.00054 -3.14134 D40 -1.08104 -0.00001 -0.00005 -0.00006 -0.00012 -1.08116 D41 -3.13343 -0.00001 -0.00047 0.00018 -0.00029 -3.13373 D42 1.08867 0.00002 0.00046 0.00002 0.00048 1.08915 D43 -3.14099 0.00002 0.00020 -0.00030 -0.00010 -3.14109 D44 1.08980 0.00001 -0.00022 -0.00006 -0.00028 1.08952 D45 -0.97129 0.00004 0.00071 -0.00022 0.00050 -0.97079 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.020745 0.001800 NO RMS Displacement 0.004099 0.001200 NO Predicted change in Energy=-6.543977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.642119 0.184813 -0.006753 2 15 0 0.595476 -0.442038 -1.699126 3 1 0 0.413428 -1.565679 -2.532809 4 1 0 1.253590 0.451784 -2.572139 5 15 0 0.707174 0.063264 1.712179 6 1 0 1.132864 1.111742 2.554983 7 1 0 0.775220 -1.044274 2.585714 8 17 0 -0.288095 2.315363 -0.273530 9 17 0 -1.492516 -1.800413 0.254429 10 6 0 1.994532 -1.049862 -0.602630 11 1 0 1.699602 -2.058646 -0.292859 12 1 0 2.923519 -1.138438 -1.175117 13 6 0 2.235602 -0.163574 0.644196 14 1 0 2.522731 0.847404 0.334466 15 1 0 3.061129 -0.575995 1.233291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188312 0.000000 3 H 3.249517 1.410935 0.000000 4 H 3.200968 1.412156 2.185767 0.000000 5 P 2.188628 3.450335 4.556278 4.336462 0.000000 6 H 3.251501 4.560753 5.794118 5.170832 1.410971 7 H 3.200061 4.330687 5.157717 5.391705 1.412209 8 Cl 2.176177 3.227427 4.545213 3.336664 3.163154 9 Cl 2.175434 3.165639 3.384733 4.539050 3.230629 10 C 2.971771 1.878593 2.547852 2.585131 2.873096 11 H 3.255552 2.410415 2.629570 3.419986 3.083438 12 H 3.978674 2.485828 2.885554 2.696134 3.833113 13 C 2.970924 2.873798 3.921681 3.418746 1.878334 14 H 3.251420 3.084229 4.300395 3.196184 2.410232 15 H 3.978767 3.833596 4.708854 4.336453 2.485778 6 7 8 9 10 6 H 0.000000 7 H 2.185695 0.000000 8 Cl 3.386489 4.537959 0.000000 9 Cl 4.545967 3.339052 4.320761 0.000000 10 C 3.922439 3.413546 4.079636 3.668430 0.000000 11 H 4.299158 3.188983 4.804504 3.248973 1.095713 12 H 4.709927 4.332194 4.801673 4.688622 1.094808 13 C 2.548249 2.584152 3.654640 4.090235 1.548611 14 H 2.632926 3.420579 3.228824 4.810358 2.181000 15 H 2.883320 2.696982 4.674159 4.815917 2.175497 11 12 13 14 15 11 H 0.000000 12 H 1.767239 0.000000 13 C 2.180978 2.175658 0.000000 14 H 3.084834 2.526468 1.095651 0.000000 15 H 2.526092 2.477037 1.094815 1.767434 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 -0.014503 0.765192 -0.002173 2 15 0 -0.322865 -0.592064 -1.690806 3 1 0 -1.485582 -0.744140 -2.475472 4 1 0 0.686019 -0.952477 -2.610828 5 15 0 0.341134 -0.570227 1.694964 6 1 0 1.504128 -0.673173 2.487230 7 1 0 -0.658252 -0.966698 2.610591 8 17 0 2.112208 1.056078 -0.360268 9 17 0 -2.148663 0.991487 0.353724 10 6 0 -0.444019 -2.114582 -0.597019 11 1 0 -1.480423 -2.131748 -0.241830 12 1 0 -0.280373 -3.025021 -1.182617 13 6 0 0.527439 -2.091281 0.608768 14 1 0 1.563645 -2.066014 0.253679 15 1 0 0.402088 -3.005153 1.198467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0370408 0.8950510 0.8367989 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.3209549947 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.002509 -0.000282 0.011569 Ang= -1.36 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33181250 A.U. after 14 cycles NFock= 14 Conv=0.98D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000101716 0.000075909 -0.000008690 2 15 0.000097876 -0.000089335 0.000102274 3 1 -0.000025393 0.000047861 -0.000068388 4 1 -0.000024108 0.000020762 0.000002852 5 15 0.000128576 -0.000027363 -0.000087920 6 1 -0.000038249 -0.000006962 0.000035487 7 1 -0.000050631 0.000021130 0.000025495 8 17 0.000009127 0.000033412 -0.000030966 9 17 0.000025942 -0.000066552 0.000035964 10 6 -0.000050004 -0.000066600 -0.000154734 11 1 -0.000000779 0.000015981 0.000022366 12 1 0.000019427 0.000014237 0.000037801 13 6 0.000003853 0.000056518 0.000140034 14 1 0.000001321 -0.000008235 -0.000016709 15 1 0.000004759 -0.000020763 -0.000034866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154734 RMS 0.000057987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080101 RMS 0.000024412 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 2 3 4 5 6 7 8 9 10 DE= -2.12D-06 DEPred=-6.54D-07 R= 3.24D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 8.4853D-01 8.5429D-02 Trust test= 3.24D+00 RLast= 2.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00519 0.01674 0.01839 0.03526 Eigenvalues --- 0.04786 0.04986 0.05476 0.05528 0.05640 Eigenvalues --- 0.05961 0.06076 0.06717 0.07513 0.07603 Eigenvalues --- 0.08386 0.08534 0.10118 0.10299 0.11067 Eigenvalues --- 0.11863 0.12061 0.12240 0.12774 0.14186 Eigenvalues --- 0.15643 0.18165 0.18294 0.19408 0.20291 Eigenvalues --- 0.20837 0.20838 0.20853 0.22017 0.27957 Eigenvalues --- 0.34223 0.34259 0.34482 0.34486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.08304100D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88050 -1.25458 0.26273 0.21764 -0.10629 Iteration 1 RMS(Cart)= 0.00251842 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13531 0.00002 -0.00054 0.00031 -0.00023 4.13508 R2 4.13591 0.00002 -0.00044 0.00029 -0.00015 4.13575 R3 4.11238 0.00004 -0.00024 -0.00004 -0.00028 4.11210 R4 4.11097 0.00005 0.00074 0.00016 0.00090 4.11187 R5 2.66628 0.00001 0.00006 -0.00004 0.00001 2.66629 R6 2.66859 0.00000 0.00004 -0.00003 0.00001 2.66860 R7 3.55003 -0.00003 -0.00057 0.00002 -0.00055 3.54948 R8 2.66635 0.00001 0.00005 -0.00003 0.00001 2.66636 R9 2.66869 0.00000 -0.00001 -0.00005 -0.00006 2.66862 R10 3.54954 -0.00001 -0.00020 0.00011 -0.00009 3.54945 R11 2.07060 -0.00001 -0.00004 -0.00003 -0.00007 2.07053 R12 2.06889 0.00000 -0.00003 0.00001 -0.00002 2.06887 R13 2.92645 0.00007 0.00076 -0.00015 0.00061 2.92706 R14 2.07048 0.00000 0.00002 0.00000 0.00002 2.07051 R15 2.06890 -0.00001 0.00000 -0.00002 -0.00003 2.06887 A1 1.81608 -0.00001 0.00041 -0.00042 -0.00001 1.81607 A2 1.66457 -0.00003 0.00082 -0.00004 0.00078 1.66535 A3 1.62334 0.00001 -0.00072 0.00005 -0.00067 1.62267 A4 1.62118 0.00003 0.00102 0.00025 0.00127 1.62244 A5 1.66697 -0.00005 -0.00103 -0.00022 -0.00125 1.66572 A6 2.90331 0.00003 -0.00013 0.00003 -0.00010 2.90320 A7 2.22953 0.00002 0.00033 0.00026 0.00058 2.23011 A8 2.16562 -0.00004 -0.00020 -0.00056 -0.00077 2.16485 A9 1.63330 0.00001 -0.00024 0.00028 0.00004 1.63334 A10 1.77105 -0.00001 -0.00066 0.00018 -0.00049 1.77056 A11 1.75514 0.00001 0.00097 0.00003 0.00099 1.75613 A12 1.79113 0.00003 0.00046 -0.00010 0.00036 1.79150 A13 2.23174 0.00001 -0.00051 -0.00002 -0.00053 2.23121 A14 2.16406 -0.00002 0.00061 -0.00037 0.00023 2.16430 A15 1.63264 0.00001 -0.00003 0.00035 0.00031 1.63295 A16 1.77089 -0.00001 -0.00060 0.00018 -0.00042 1.77046 A17 1.75572 0.00001 0.00038 -0.00001 0.00037 1.75609 A18 1.79034 0.00003 0.00073 0.00002 0.00075 1.79109 A19 1.83634 0.00000 0.00006 0.00007 0.00014 1.83648 A20 1.93147 0.00003 0.00062 0.00007 0.00070 1.93217 A21 1.98307 0.00000 -0.00012 -0.00008 -0.00020 1.98287 A22 1.87732 0.00001 0.00025 0.00003 0.00028 1.87760 A23 1.91898 -0.00001 -0.00011 -0.00017 -0.00029 1.91869 A24 1.91264 -0.00003 -0.00065 0.00007 -0.00058 1.91206 A25 1.98256 0.00000 0.00031 -0.00003 0.00028 1.98284 A26 1.83645 0.00000 0.00003 0.00004 0.00008 1.83653 A27 1.93170 0.00003 0.00043 0.00005 0.00048 1.93218 A28 1.91907 -0.00001 -0.00021 -0.00015 -0.00036 1.91872 A29 1.91241 -0.00002 -0.00051 0.00005 -0.00045 1.91196 A30 1.87769 0.00001 -0.00006 0.00003 -0.00003 1.87766 D1 2.04568 0.00003 0.00298 0.00069 0.00367 2.04936 D2 -1.69221 -0.00003 0.00149 0.00043 0.00192 -1.69029 D3 0.19036 0.00000 0.00183 0.00035 0.00218 0.19254 D4 -2.59095 0.00005 0.00430 0.00089 0.00519 -2.58576 D5 -0.04565 -0.00001 0.00281 0.00063 0.00343 -0.04222 D6 1.83691 0.00002 0.00315 0.00055 0.00370 1.84061 D7 0.36236 0.00008 0.00420 0.00094 0.00514 0.36750 D8 2.90766 0.00002 0.00271 0.00068 0.00338 2.91104 D9 -1.49296 0.00005 0.00305 0.00060 0.00364 -1.48932 D10 2.05300 0.00003 -0.00158 -0.00012 -0.00170 2.05131 D11 -1.68382 -0.00004 -0.00295 -0.00056 -0.00351 -1.68733 D12 0.19683 0.00000 -0.00189 -0.00040 -0.00229 0.19455 D13 0.37272 0.00005 -0.00272 -0.00011 -0.00283 0.36989 D14 2.91908 -0.00002 -0.00409 -0.00055 -0.00464 2.91444 D15 -1.48345 0.00002 -0.00303 -0.00039 -0.00342 -1.48687 D16 -2.58076 0.00002 -0.00255 -0.00017 -0.00272 -2.58348 D17 -0.03440 -0.00005 -0.00392 -0.00062 -0.00453 -0.03893 D18 1.84625 -0.00001 -0.00286 -0.00045 -0.00331 1.84294 D19 1.44217 0.00000 -0.00111 -0.00044 -0.00155 1.44062 D20 -2.81819 0.00003 -0.00047 -0.00033 -0.00080 -2.81900 D21 -0.65785 0.00001 -0.00094 -0.00023 -0.00117 -0.65902 D22 -0.81736 -0.00003 -0.00160 -0.00080 -0.00240 -0.81976 D23 1.20547 0.00000 -0.00097 -0.00069 -0.00166 1.20381 D24 -2.91737 -0.00001 -0.00144 -0.00059 -0.00203 -2.91940 D25 -2.63992 -0.00002 -0.00129 -0.00097 -0.00226 -2.64218 D26 -0.61710 0.00000 -0.00066 -0.00085 -0.00151 -0.61861 D27 1.54325 -0.00001 -0.00112 -0.00076 -0.00188 1.54137 D28 -0.66235 0.00002 0.00160 0.00029 0.00189 -0.66045 D29 1.43757 0.00000 0.00154 0.00012 0.00167 1.43923 D30 -2.82219 0.00002 0.00170 0.00020 0.00191 -2.82029 D31 -2.92412 0.00000 0.00206 0.00021 0.00226 -2.92185 D32 -0.82421 -0.00001 0.00200 0.00004 0.00204 -0.82217 D33 1.19922 0.00001 0.00216 0.00012 0.00228 1.20150 D34 1.53671 0.00000 0.00240 0.00001 0.00242 1.53913 D35 -2.64657 -0.00001 0.00235 -0.00016 0.00219 -2.64437 D36 -0.62314 0.00001 0.00251 -0.00007 0.00243 -0.62071 D37 0.97154 -0.00002 -0.00034 -0.00021 -0.00055 0.97099 D38 -1.08103 -0.00002 -0.00044 -0.00015 -0.00059 -1.08162 D39 -3.14134 0.00000 0.00006 -0.00013 -0.00007 -3.14140 D40 -1.08116 -0.00001 -0.00027 -0.00013 -0.00040 -1.08155 D41 -3.13373 -0.00001 -0.00036 -0.00007 -0.00043 -3.13416 D42 1.08915 0.00001 0.00014 -0.00005 0.00009 1.08924 D43 -3.14109 0.00000 -0.00011 -0.00011 -0.00023 -3.14132 D44 1.08952 0.00000 -0.00021 -0.00005 -0.00026 1.08926 D45 -0.97079 0.00002 0.00029 -0.00003 0.00026 -0.97053 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010724 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-5.660148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.641981 0.184566 -0.006751 2 15 0 0.595998 -0.441053 -1.699139 3 1 0 0.413356 -1.562451 -2.535718 4 1 0 1.254521 0.454217 -2.570366 5 15 0 0.707586 0.064447 1.711962 6 1 0 1.133385 1.114188 2.553151 7 1 0 0.774206 -1.041106 2.588062 8 17 0 -0.293770 2.315830 -0.274267 9 17 0 -1.487363 -1.803174 0.255528 10 6 0 1.993901 -1.051055 -0.602880 11 1 0 1.697521 -2.059370 -0.293095 12 1 0 2.923268 -1.140580 -1.174583 13 6 0 2.235870 -0.165150 0.644446 14 1 0 2.524889 0.845273 0.334619 15 1 0 3.060750 -0.579131 1.233328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188189 0.000000 3 H 3.249844 1.410942 0.000000 4 H 3.200243 1.412161 2.185340 0.000000 5 P 2.188546 3.450158 4.558087 4.334673 0.000000 6 H 3.251033 4.559553 5.794776 5.167268 1.410978 7 H 3.200143 4.332657 5.162862 5.392224 1.412175 8 Cl 2.176028 3.228366 4.544805 3.336896 3.164892 9 Cl 2.175907 3.164884 3.385519 4.538659 3.229088 10 C 2.971533 1.878303 2.548629 2.585253 2.873577 11 H 3.254307 2.410242 2.631609 3.420575 3.083962 12 H 3.978800 2.486098 2.886229 2.697462 3.833208 13 C 2.971260 2.873620 3.922684 3.417847 1.878286 14 H 3.253020 3.084060 4.300528 3.194636 2.410260 15 H 3.978850 3.833201 4.709705 4.335708 2.486094 6 7 8 9 10 6 H 0.000000 7 H 2.185296 0.000000 8 Cl 3.387477 4.539000 0.000000 9 Cl 4.545150 3.337089 4.321058 0.000000 10 C 3.922919 3.416118 4.083790 3.663570 0.000000 11 H 4.300097 3.192247 4.807075 3.241931 1.095676 12 H 4.709954 4.334266 4.806940 4.683793 1.094798 13 C 2.548595 2.584841 3.660379 4.086178 1.548934 14 H 2.632581 3.420720 3.236992 4.808191 2.181035 15 H 2.885134 2.697593 4.680432 4.810375 2.175440 11 12 13 14 15 11 H 0.000000 12 H 1.767385 0.000000 13 C 2.181025 2.175511 0.000000 14 H 3.084722 2.525868 1.095664 0.000000 15 H 2.525761 2.476321 1.094801 1.767414 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 -0.003130 0.765248 -0.000099 2 15 0 -0.328148 -0.582664 -1.692926 3 1 0 -1.490127 -0.714088 -2.482414 4 1 0 0.678031 -0.955487 -2.610970 5 15 0 0.331921 -0.579814 1.693501 6 1 0 1.493418 -0.701918 2.485255 7 1 0 -0.672795 -0.962020 2.609309 8 17 0 2.127145 1.031307 -0.355400 9 17 0 -2.135113 1.016685 0.354866 10 6 0 -0.475701 -2.105715 -0.603631 11 1 0 -1.512654 -2.106950 -0.249749 12 1 0 -0.325604 -3.017510 -1.190729 13 6 0 0.494358 -2.101119 0.603913 14 1 0 1.531272 -2.092227 0.250062 15 1 0 0.353021 -3.014460 1.190788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0369449 0.8950079 0.8367649 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.2983941859 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001511 0.000522 0.006761 Ang= -0.80 deg. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33181339 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000130987 0.000041826 0.000006867 2 15 0.000036096 -0.000045259 0.000012132 3 1 -0.000000660 0.000009725 -0.000021252 4 1 -0.000002834 0.000023025 0.000022415 5 15 0.000067293 0.000004180 -0.000025322 6 1 -0.000009276 -0.000001381 0.000009170 7 1 -0.000023358 -0.000007732 -0.000009017 8 17 0.000028184 0.000002077 -0.000014861 9 17 0.000028069 -0.000021522 0.000016382 10 6 0.000000137 -0.000008977 -0.000013065 11 1 -0.000001112 -0.000002201 0.000000349 12 1 -0.000002647 0.000002255 -0.000000263 13 6 0.000016330 0.000001473 0.000014152 14 1 -0.000000139 0.000002855 0.000001320 15 1 -0.000005096 -0.000000345 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130987 RMS 0.000027244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042699 RMS 0.000014583 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 2 3 4 5 6 7 8 9 10 11 DE= -8.86D-07 DEPred=-5.66D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.75D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00515 0.01590 0.01809 0.03316 Eigenvalues --- 0.04149 0.04795 0.05097 0.05543 0.05634 Eigenvalues --- 0.05962 0.06052 0.06707 0.07596 0.07613 Eigenvalues --- 0.08386 0.08457 0.09983 0.10177 0.11072 Eigenvalues --- 0.12057 0.12127 0.12247 0.12773 0.13736 Eigenvalues --- 0.14479 0.18221 0.18655 0.19413 0.20603 Eigenvalues --- 0.20833 0.20839 0.20849 0.22019 0.27500 Eigenvalues --- 0.34223 0.34269 0.34475 0.34484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.69254691D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77523 -1.07593 0.16102 0.33958 -0.19990 Iteration 1 RMS(Cart)= 0.00082250 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13508 0.00003 0.00018 0.00011 0.00029 4.13536 R2 4.13575 0.00002 0.00022 0.00001 0.00023 4.13598 R3 4.11210 0.00001 0.00020 -0.00014 0.00006 4.11216 R4 4.11187 0.00001 0.00048 -0.00015 0.00034 4.11221 R5 2.66629 0.00001 -0.00001 0.00005 0.00004 2.66634 R6 2.66860 0.00000 -0.00002 0.00001 -0.00002 2.66858 R7 3.54948 -0.00001 -0.00011 -0.00009 -0.00020 3.54928 R8 2.66636 0.00000 -0.00001 0.00003 0.00002 2.66638 R9 2.66862 0.00000 -0.00004 0.00001 -0.00003 2.66859 R10 3.54945 -0.00001 0.00003 -0.00012 -0.00009 3.54936 R11 2.07053 0.00000 -0.00005 0.00005 0.00000 2.07052 R12 2.06887 0.00000 -0.00001 -0.00001 -0.00002 2.06885 R13 2.92706 0.00000 0.00022 -0.00004 0.00018 2.92724 R14 2.07051 0.00000 -0.00002 0.00004 0.00001 2.07052 R15 2.06887 0.00000 -0.00003 0.00001 -0.00002 2.06885 A1 1.81607 -0.00004 -0.00015 -0.00030 -0.00045 1.81561 A2 1.66535 -0.00003 -0.00019 -0.00006 -0.00025 1.66509 A3 1.62267 0.00001 -0.00021 0.00011 -0.00010 1.62257 A4 1.62244 0.00001 0.00016 0.00010 0.00026 1.62270 A5 1.66572 -0.00003 -0.00057 -0.00008 -0.00065 1.66507 A6 2.90320 0.00004 0.00069 -0.00001 0.00068 2.90388 A7 2.23011 0.00001 0.00023 0.00032 0.00055 2.23066 A8 2.16485 -0.00003 -0.00059 -0.00031 -0.00090 2.16396 A9 1.63334 0.00003 0.00010 0.00021 0.00031 1.63365 A10 1.77056 0.00001 0.00007 -0.00006 0.00001 1.77057 A11 1.75613 -0.00002 0.00027 -0.00002 0.00025 1.75638 A12 1.79150 -0.00001 0.00022 -0.00013 0.00009 1.79158 A13 2.23121 0.00000 -0.00016 0.00016 0.00000 2.23121 A14 2.16430 -0.00002 -0.00032 -0.00020 -0.00052 2.16378 A15 1.63295 0.00003 0.00022 0.00025 0.00047 1.63343 A16 1.77046 0.00001 0.00009 -0.00005 0.00003 1.77050 A17 1.75609 -0.00001 0.00026 -0.00006 0.00019 1.75628 A18 1.79109 0.00000 0.00030 -0.00005 0.00025 1.79134 A19 1.83648 -0.00001 -0.00007 0.00008 0.00001 1.83649 A20 1.93217 0.00001 0.00024 -0.00010 0.00014 1.93231 A21 1.98287 -0.00001 0.00005 -0.00010 -0.00005 1.98282 A22 1.87760 0.00000 0.00018 -0.00008 0.00010 1.87770 A23 1.91869 0.00001 -0.00015 0.00011 -0.00003 1.91866 A24 1.91206 -0.00001 -0.00024 0.00008 -0.00016 1.91190 A25 1.98284 -0.00001 0.00005 -0.00007 -0.00003 1.98281 A26 1.83653 -0.00001 -0.00002 0.00003 0.00001 1.83654 A27 1.93218 0.00001 0.00018 -0.00009 0.00009 1.93227 A28 1.91872 0.00001 -0.00012 0.00011 -0.00002 1.91870 A29 1.91196 0.00000 -0.00020 0.00011 -0.00009 1.91186 A30 1.87766 0.00000 0.00013 -0.00008 0.00005 1.87771 D1 2.04936 0.00001 0.00102 0.00036 0.00138 2.05074 D2 -1.69029 -0.00001 0.00034 0.00023 0.00057 -1.68972 D3 0.19254 0.00000 0.00052 0.00013 0.00064 0.19318 D4 -2.58576 0.00000 0.00111 0.00041 0.00153 -2.58423 D5 -0.04222 -0.00001 0.00044 0.00028 0.00071 -0.04150 D6 1.84061 0.00000 0.00062 0.00018 0.00079 1.84140 D7 0.36750 0.00004 0.00167 0.00044 0.00212 0.36962 D8 2.91104 0.00002 0.00100 0.00030 0.00130 2.91234 D9 -1.48932 0.00003 0.00118 0.00020 0.00138 -1.48794 D10 2.05131 0.00001 -0.00015 0.00009 -0.00007 2.05124 D11 -1.68733 -0.00002 -0.00106 -0.00016 -0.00122 -1.68855 D12 0.19455 0.00000 -0.00062 -0.00009 -0.00071 0.19384 D13 0.36989 0.00003 0.00002 0.00015 0.00016 0.37006 D14 2.91444 0.00001 -0.00089 -0.00010 -0.00099 2.91345 D15 -1.48687 0.00003 -0.00045 -0.00003 -0.00048 -1.48734 D16 -2.58348 0.00000 -0.00054 0.00014 -0.00039 -2.58387 D17 -0.03893 -0.00002 -0.00144 -0.00010 -0.00154 -0.04048 D18 1.84294 -0.00001 -0.00100 -0.00003 -0.00103 1.84191 D19 1.44062 0.00001 -0.00041 0.00002 -0.00039 1.44023 D20 -2.81900 0.00001 -0.00012 -0.00007 -0.00019 -2.81919 D21 -0.65902 0.00000 -0.00021 -0.00012 -0.00033 -0.65935 D22 -0.81976 -0.00001 -0.00074 -0.00037 -0.00110 -0.82086 D23 1.20381 -0.00001 -0.00045 -0.00046 -0.00091 1.20290 D24 -2.91940 -0.00001 -0.00054 -0.00051 -0.00105 -2.92044 D25 -2.64218 -0.00001 -0.00094 -0.00027 -0.00121 -2.64339 D26 -0.61861 -0.00001 -0.00065 -0.00036 -0.00102 -0.61962 D27 1.54137 -0.00002 -0.00074 -0.00041 -0.00115 1.54022 D28 -0.66045 0.00000 0.00063 0.00003 0.00065 -0.65980 D29 1.43923 0.00000 0.00049 0.00013 0.00062 1.43986 D30 -2.82029 0.00000 0.00072 0.00001 0.00073 -2.81956 D31 -2.92185 0.00000 0.00067 -0.00020 0.00047 -2.92138 D32 -0.82217 0.00000 0.00054 -0.00009 0.00044 -0.82172 D33 1.20150 0.00000 0.00076 -0.00022 0.00055 1.20205 D34 1.53913 -0.00001 0.00044 -0.00011 0.00032 1.53945 D35 -2.64437 -0.00001 0.00030 -0.00001 0.00029 -2.64408 D36 -0.62071 -0.00001 0.00053 -0.00013 0.00040 -0.62031 D37 0.97099 -0.00002 -0.00035 -0.00006 -0.00040 0.97059 D38 -1.08162 -0.00001 -0.00027 -0.00012 -0.00039 -1.08200 D39 -3.14140 -0.00001 -0.00023 -0.00014 -0.00038 3.14140 D40 -1.08155 -0.00001 -0.00019 -0.00017 -0.00037 -1.08192 D41 -3.13416 0.00000 -0.00012 -0.00024 -0.00035 -3.13451 D42 1.08924 0.00000 -0.00008 -0.00026 -0.00034 1.08889 D43 -3.14132 -0.00001 -0.00018 -0.00020 -0.00038 3.14149 D44 1.08926 0.00000 -0.00010 -0.00026 -0.00036 1.08890 D45 -0.97053 -0.00001 -0.00007 -0.00029 -0.00035 -0.97088 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002834 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-1.140043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.642455 0.184538 -0.006717 2 15 0 0.596053 -0.440913 -1.698976 3 1 0 0.413703 -1.561487 -2.536761 4 1 0 1.254397 0.455436 -2.569213 5 15 0 0.707758 0.064898 1.711678 6 1 0 1.133542 1.114824 2.552658 7 1 0 0.773482 -1.040334 2.588224 8 17 0 -0.294965 2.315835 -0.275159 9 17 0 -1.485864 -1.804095 0.256634 10 6 0 1.993776 -1.051418 -0.602947 11 1 0 1.697092 -2.059644 -0.293174 12 1 0 2.923165 -1.141097 -1.174573 13 6 0 2.236079 -0.165602 0.644493 14 1 0 2.525755 0.844650 0.334692 15 1 0 3.060618 -0.580140 1.233437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188340 0.000000 3 H 3.250415 1.410964 0.000000 4 H 3.199659 1.412152 2.185361 0.000000 5 P 2.188669 3.449766 4.558600 4.333286 0.000000 6 H 3.251153 4.559123 5.795084 5.165555 1.410987 7 H 3.199829 4.332536 5.163962 5.391452 1.412158 8 Cl 2.176060 3.228131 4.544302 3.335309 3.165390 9 Cl 2.176087 3.164973 3.386778 4.538713 3.228353 10 C 2.972001 1.878197 2.548811 2.585245 2.873586 11 H 3.254519 2.410157 2.632286 3.420813 3.084136 12 H 3.979302 2.486103 2.886120 2.697912 3.833132 13 C 2.971974 2.873557 3.923000 3.417205 1.878238 14 H 3.254206 3.084190 4.300640 3.193822 2.410232 15 H 3.979380 3.833081 4.709946 4.335320 2.486110 6 7 8 9 10 6 H 0.000000 7 H 2.185318 0.000000 8 Cl 3.388157 4.539208 0.000000 9 Cl 4.544568 3.335309 4.321442 0.000000 10 C 3.923067 3.416550 4.084626 3.662417 0.000000 11 H 4.300418 3.192883 4.807643 3.240186 1.095673 12 H 4.710009 4.334735 4.807877 4.682676 1.094789 13 C 2.548759 2.585040 3.661894 4.085089 1.549029 14 H 2.632607 3.420822 3.239254 4.807809 2.181111 15 H 2.885632 2.697817 4.682144 4.808608 2.175445 11 12 13 14 15 11 H 0.000000 12 H 1.767441 0.000000 13 C 2.181083 2.175472 0.000000 14 H 3.084772 2.525670 1.095672 0.000000 15 H 2.525604 2.476303 1.094789 1.767441 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 -0.000465 0.765692 0.000363 2 15 0 -0.327539 -0.580537 -1.693604 3 1 0 -1.488026 -0.707417 -2.486062 4 1 0 0.679647 -0.955935 -2.609478 5 15 0 0.328021 -0.582018 1.693302 6 1 0 1.488113 -0.708636 2.486421 7 1 0 -0.679270 -0.960243 2.607905 8 17 0 2.131040 1.025107 -0.352662 9 17 0 -2.132314 1.022335 0.353501 10 6 0 -0.482589 -2.103651 -0.605620 11 1 0 -1.520043 -2.101095 -0.253224 12 1 0 -0.335029 -3.015697 -1.192954 13 6 0 0.485770 -2.103546 0.603417 14 1 0 1.523230 -2.098808 0.251066 15 1 0 0.339730 -3.016548 1.189644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0369315 0.8949837 0.8366987 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.2676113806 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\NEWOPTIMISE_DPE_TD_631GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000336 0.000583 0.001600 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.33181376 A.U. after 15 cycles NFock= 15 Conv=0.65D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000064583 0.000012266 0.000011762 2 15 -0.000007229 -0.000013632 -0.000006629 3 1 0.000009474 0.000003148 -0.000007010 4 1 0.000008033 0.000008313 0.000015297 5 15 0.000009484 0.000011767 -0.000011099 6 1 0.000004083 -0.000004670 0.000002559 7 1 -0.000003158 -0.000007019 -0.000008956 8 17 0.000015209 -0.000008372 -0.000002752 9 17 0.000017864 0.000003047 0.000003442 10 6 0.000014018 0.000015741 0.000026522 11 1 0.000002701 -0.000001396 -0.000001326 12 1 -0.000005090 -0.000003934 -0.000011422 13 6 0.000000216 -0.000020025 -0.000021171 14 1 0.000000940 -0.000000943 0.000000562 15 1 -0.000001962 0.000005711 0.000010220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064583 RMS 0.000013957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027841 RMS 0.000008219 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -3.75D-07 DEPred=-1.14D-07 R= 3.29D+00 Trust test= 3.29D+00 RLast= 5.95D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00519 0.01347 0.01777 0.02813 Eigenvalues --- 0.03650 0.04798 0.05129 0.05536 0.05729 Eigenvalues --- 0.05963 0.06015 0.06676 0.07279 0.07596 Eigenvalues --- 0.08385 0.08610 0.09766 0.10223 0.11062 Eigenvalues --- 0.11331 0.12058 0.12255 0.12776 0.13190 Eigenvalues --- 0.14308 0.18180 0.18260 0.19368 0.19473 Eigenvalues --- 0.20833 0.20838 0.20849 0.21872 0.27848 Eigenvalues --- 0.34224 0.34275 0.34480 0.34484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.38550086D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98531 -1.25180 0.24021 0.11059 -0.08430 Iteration 1 RMS(Cart)= 0.00041540 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13536 0.00002 0.00034 0.00002 0.00036 4.13572 R2 4.13598 0.00001 0.00025 -0.00010 0.00014 4.13613 R3 4.11216 -0.00001 0.00000 -0.00002 -0.00002 4.11214 R4 4.11221 -0.00001 0.00008 -0.00008 0.00000 4.11221 R5 2.66634 0.00000 0.00003 0.00000 0.00003 2.66636 R6 2.66858 0.00000 -0.00001 0.00000 -0.00001 2.66856 R7 3.54928 0.00000 -0.00002 0.00000 -0.00002 3.54926 R8 2.66638 0.00000 0.00001 0.00000 0.00001 2.66639 R9 2.66859 0.00000 -0.00002 0.00000 -0.00002 2.66857 R10 3.54936 -0.00001 -0.00001 -0.00002 -0.00004 3.54932 R11 2.07052 0.00000 0.00001 -0.00001 0.00000 2.07052 R12 2.06885 0.00000 -0.00001 0.00001 0.00000 2.06886 R13 2.92724 -0.00003 -0.00007 -0.00005 -0.00012 2.92712 R14 2.07052 0.00000 0.00002 -0.00001 0.00000 2.07052 R15 2.06885 0.00000 -0.00001 0.00001 0.00000 2.06885 A1 1.81561 -0.00003 -0.00041 -0.00004 -0.00045 1.81517 A2 1.66509 -0.00001 -0.00026 -0.00003 -0.00029 1.66481 A3 1.62257 0.00000 -0.00004 0.00004 0.00000 1.62257 A4 1.62270 0.00000 0.00002 -0.00002 0.00000 1.62270 A5 1.66507 -0.00001 -0.00031 -0.00002 -0.00033 1.66474 A6 2.90388 0.00002 0.00054 0.00003 0.00057 2.90446 A7 2.23066 0.00001 0.00035 0.00018 0.00052 2.23118 A8 2.16396 -0.00001 -0.00060 -0.00002 -0.00062 2.16334 A9 1.63365 0.00002 0.00025 0.00003 0.00027 1.63393 A10 1.77057 0.00000 0.00018 -0.00013 0.00005 1.77062 A11 1.75638 -0.00001 -0.00005 0.00000 -0.00005 1.75633 A12 1.79158 -0.00001 -0.00011 -0.00007 -0.00018 1.79140 A13 2.23121 0.00000 0.00007 0.00012 0.00019 2.23139 A14 2.16378 -0.00001 -0.00044 0.00000 -0.00044 2.16334 A15 1.63343 0.00002 0.00034 0.00004 0.00038 1.63381 A16 1.77050 0.00001 0.00019 -0.00012 0.00007 1.77056 A17 1.75628 -0.00001 -0.00005 0.00001 -0.00004 1.75624 A18 1.79134 -0.00001 0.00001 -0.00004 -0.00003 1.79131 A19 1.83649 0.00000 0.00000 0.00005 0.00005 1.83655 A20 1.93231 0.00000 -0.00010 -0.00001 -0.00011 1.93220 A21 1.98282 -0.00001 -0.00005 -0.00004 -0.00009 1.98273 A22 1.87770 0.00000 0.00001 -0.00002 -0.00001 1.87769 A23 1.91866 0.00001 0.00008 -0.00006 0.00002 1.91868 A24 1.91190 0.00001 0.00006 0.00008 0.00014 1.91204 A25 1.98281 0.00000 -0.00006 0.00001 -0.00006 1.98275 A26 1.83654 0.00000 -0.00003 0.00004 0.00001 1.83656 A27 1.93227 0.00000 -0.00009 0.00001 -0.00009 1.93218 A28 1.91870 0.00000 0.00007 -0.00009 -0.00002 1.91868 A29 1.91186 0.00000 0.00010 0.00006 0.00016 1.91202 A30 1.87771 0.00000 0.00002 -0.00003 -0.00001 1.87770 D1 2.05074 0.00000 0.00050 0.00009 0.00058 2.05132 D2 -1.68972 0.00001 0.00038 0.00008 0.00047 -1.68926 D3 0.19318 0.00000 0.00025 0.00001 0.00026 0.19344 D4 -2.58423 -0.00001 0.00040 0.00006 0.00045 -2.58378 D5 -0.04150 0.00000 0.00028 0.00005 0.00034 -0.04117 D6 1.84140 -0.00001 0.00016 -0.00002 0.00013 1.84153 D7 0.36962 0.00001 0.00086 0.00010 0.00096 0.37057 D8 2.91234 0.00002 0.00075 0.00009 0.00084 2.91318 D9 -1.48794 0.00001 0.00062 0.00002 0.00064 -1.48730 D10 2.05124 0.00000 -0.00003 0.00008 0.00004 2.05128 D11 -1.68855 0.00000 -0.00041 0.00002 -0.00039 -1.68894 D12 0.19384 0.00000 -0.00027 -0.00001 -0.00028 0.19356 D13 0.37006 0.00001 0.00026 0.00012 0.00038 0.37043 D14 2.91345 0.00001 -0.00011 0.00006 -0.00006 2.91340 D15 -1.48734 0.00001 0.00003 0.00003 0.00006 -1.48729 D16 -2.58387 0.00000 -0.00020 0.00011 -0.00009 -2.58397 D17 -0.04048 -0.00001 -0.00057 0.00005 -0.00053 -0.04100 D18 1.84191 0.00000 -0.00043 0.00002 -0.00041 1.84150 D19 1.44023 0.00000 -0.00012 -0.00006 -0.00018 1.44006 D20 -2.81919 0.00000 -0.00015 -0.00006 -0.00021 -2.81940 D21 -0.65935 0.00000 -0.00019 0.00000 -0.00019 -0.65953 D22 -0.82086 -0.00001 -0.00054 -0.00025 -0.00079 -0.82166 D23 1.20290 -0.00001 -0.00058 -0.00025 -0.00083 1.20207 D24 -2.92044 -0.00001 -0.00061 -0.00019 -0.00080 -2.92125 D25 -2.64339 0.00000 -0.00069 -0.00009 -0.00079 -2.64417 D26 -0.61962 -0.00001 -0.00073 -0.00009 -0.00082 -0.62045 D27 1.54022 -0.00001 -0.00076 -0.00003 -0.00079 1.53942 D28 -0.65980 0.00000 0.00020 -0.00001 0.00019 -0.65961 D29 1.43986 0.00000 0.00023 -0.00009 0.00014 1.44000 D30 -2.81956 -0.00001 0.00019 -0.00010 0.00009 -2.81946 D31 -2.92138 0.00000 0.00004 -0.00015 -0.00011 -2.92149 D32 -0.82172 0.00000 0.00007 -0.00023 -0.00016 -0.82188 D33 1.20205 -0.00001 0.00003 -0.00023 -0.00020 1.20185 D34 1.53945 0.00000 -0.00015 -0.00001 -0.00016 1.53929 D35 -2.64408 0.00000 -0.00012 -0.00009 -0.00021 -2.64429 D36 -0.62031 -0.00001 -0.00016 -0.00010 -0.00025 -0.62056 D37 0.97059 -0.00001 -0.00015 -0.00002 -0.00017 0.97042 D38 -1.08200 0.00000 -0.00012 -0.00002 -0.00014 -1.08214 D39 3.14140 -0.00001 -0.00025 0.00004 -0.00021 3.14119 D40 -1.08192 -0.00001 -0.00018 -0.00001 -0.00019 -1.08211 D41 -3.13451 0.00000 -0.00015 -0.00001 -0.00016 -3.13467 D42 1.08889 0.00000 -0.00027 0.00004 -0.00023 1.08866 D43 3.14149 -0.00001 -0.00027 0.00000 -0.00027 3.14121 D44 1.08890 0.00000 -0.00024 0.00000 -0.00024 1.08866 D45 -0.97088 -0.00001 -0.00037 0.00005 -0.00031 -0.97119 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.237038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1883 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1887 -DE/DX = 0.0 ! ! R3 R(1,8) 2.1761 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1761 -DE/DX = 0.0 ! ! R5 R(2,3) 1.411 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4122 -DE/DX = 0.0 ! ! R7 R(2,10) 1.8782 -DE/DX = 0.0 ! ! R8 R(5,6) 1.411 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4122 -DE/DX = 0.0 ! ! R10 R(5,13) 1.8782 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0957 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0948 -DE/DX = 0.0 ! ! R13 R(10,13) 1.549 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0957 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.0271 -DE/DX = 0.0 ! ! A2 A(2,1,8) 95.4029 -DE/DX = 0.0 ! ! A3 A(2,1,9) 92.9664 -DE/DX = 0.0 ! ! A4 A(5,1,8) 92.9739 -DE/DX = 0.0 ! ! A5 A(5,1,9) 95.4013 -DE/DX = 0.0 ! ! A6 A(8,1,9) 166.3802 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.8074 -DE/DX = 0.0 ! ! A8 A(1,2,4) 123.9855 -DE/DX = 0.0 ! ! A9 A(1,2,10) 93.6013 -DE/DX = 0.0 ! ! A10 A(3,2,4) 101.4461 -DE/DX = 0.0 ! ! A11 A(3,2,10) 100.6333 -DE/DX = 0.0 ! ! A12 A(4,2,10) 102.6502 -DE/DX = 0.0 ! ! A13 A(1,5,6) 127.8388 -DE/DX = 0.0 ! ! A14 A(1,5,7) 123.9754 -DE/DX = 0.0 ! ! A15 A(1,5,13) 93.5884 -DE/DX = 0.0 ! ! A16 A(6,5,7) 101.442 -DE/DX = 0.0 ! ! A17 A(6,5,13) 100.6275 -DE/DX = 0.0 ! ! A18 A(7,5,13) 102.6362 -DE/DX = 0.0 ! ! A19 A(2,10,11) 105.2233 -DE/DX = 0.0 ! ! A20 A(2,10,12) 110.713 -DE/DX = 0.0 ! ! A21 A(2,10,13) 113.6073 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.5845 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.931 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.5439 -DE/DX = 0.0 ! ! A25 A(5,13,10) 113.6069 -DE/DX = 0.0 ! ! A26 A(5,13,14) 105.226 -DE/DX = 0.0 ! ! A27 A(5,13,15) 110.7107 -DE/DX = 0.0 ! ! A28 A(10,13,14) 109.9333 -DE/DX = 0.0 ! ! A29 A(10,13,15) 109.5418 -DE/DX = 0.0 ! ! A30 A(14,13,15) 107.5846 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 117.4985 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -96.8139 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) 11.0685 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -148.0656 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) -2.378 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) 105.5044 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 21.1774 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) 166.865 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) -85.2526 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 117.5273 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -96.7467 -DE/DX = 0.0 ! ! D12 D(2,1,5,13) 11.1062 -DE/DX = 0.0 ! ! D13 D(8,1,5,6) 21.2026 -DE/DX = 0.0 ! ! D14 D(8,1,5,7) 166.9286 -DE/DX = 0.0 ! ! D15 D(8,1,5,13) -85.2185 -DE/DX = 0.0 ! ! D16 D(9,1,5,6) -148.0451 -DE/DX = 0.0 ! ! D17 D(9,1,5,7) -2.3191 -DE/DX = 0.0 ! ! D18 D(9,1,5,13) 105.5338 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 82.5194 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -161.5276 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) -37.7778 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) -47.032 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) 68.921 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) -167.3292 -DE/DX = 0.0 ! ! D25 D(4,2,10,11) -151.4549 -DE/DX = 0.0 ! ! D26 D(4,2,10,12) -35.5018 -DE/DX = 0.0 ! ! D27 D(4,2,10,13) 88.248 -DE/DX = 0.0 ! ! D28 D(1,5,13,10) -37.8037 -DE/DX = 0.0 ! ! D29 D(1,5,13,14) 82.4977 -DE/DX = 0.0 ! ! D30 D(1,5,13,15) -161.5487 -DE/DX = 0.0 ! ! D31 D(6,5,13,10) -167.3827 -DE/DX = 0.0 ! ! D32 D(6,5,13,14) -47.0813 -DE/DX = 0.0 ! ! D33 D(6,5,13,15) 68.8723 -DE/DX = 0.0 ! ! D34 D(7,5,13,10) 88.2039 -DE/DX = 0.0 ! ! D35 D(7,5,13,14) -151.4946 -DE/DX = 0.0 ! ! D36 D(7,5,13,15) -35.541 -DE/DX = 0.0 ! ! D37 D(2,10,13,5) 55.6105 -DE/DX = 0.0 ! ! D38 D(2,10,13,14) -61.9942 -DE/DX = 0.0 ! ! D39 D(2,10,13,15) 179.9891 -DE/DX = 0.0 ! ! D40 D(11,10,13,5) -61.9895 -DE/DX = 0.0 ! ! D41 D(11,10,13,14) -179.5942 -DE/DX = 0.0 ! ! D42 D(11,10,13,15) 62.389 -DE/DX = 0.0 ! ! D43 D(12,10,13,5) 179.994 -DE/DX = 0.0 ! ! D44 D(12,10,13,14) 62.3892 -DE/DX = 0.0 ! ! D45 D(12,10,13,15) -55.6275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.642455 0.184538 -0.006717 2 15 0 0.596053 -0.440913 -1.698976 3 1 0 0.413703 -1.561487 -2.536761 4 1 0 1.254397 0.455436 -2.569213 5 15 0 0.707758 0.064898 1.711678 6 1 0 1.133542 1.114824 2.552658 7 1 0 0.773482 -1.040334 2.588224 8 17 0 -0.294965 2.315835 -0.275159 9 17 0 -1.485864 -1.804095 0.256634 10 6 0 1.993776 -1.051418 -0.602947 11 1 0 1.697092 -2.059644 -0.293174 12 1 0 2.923165 -1.141097 -1.174573 13 6 0 2.236079 -0.165602 0.644493 14 1 0 2.525755 0.844650 0.334692 15 1 0 3.060618 -0.580140 1.233437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.188340 0.000000 3 H 3.250415 1.410964 0.000000 4 H 3.199659 1.412152 2.185361 0.000000 5 P 2.188669 3.449766 4.558600 4.333286 0.000000 6 H 3.251153 4.559123 5.795084 5.165555 1.410987 7 H 3.199829 4.332536 5.163962 5.391452 1.412158 8 Cl 2.176060 3.228131 4.544302 3.335309 3.165390 9 Cl 2.176087 3.164973 3.386778 4.538713 3.228353 10 C 2.972001 1.878197 2.548811 2.585245 2.873586 11 H 3.254519 2.410157 2.632286 3.420813 3.084136 12 H 3.979302 2.486103 2.886120 2.697912 3.833132 13 C 2.971974 2.873557 3.923000 3.417205 1.878238 14 H 3.254206 3.084190 4.300640 3.193822 2.410232 15 H 3.979380 3.833081 4.709946 4.335320 2.486110 6 7 8 9 10 6 H 0.000000 7 H 2.185318 0.000000 8 Cl 3.388157 4.539208 0.000000 9 Cl 4.544568 3.335309 4.321442 0.000000 10 C 3.923067 3.416550 4.084626 3.662417 0.000000 11 H 4.300418 3.192883 4.807643 3.240186 1.095673 12 H 4.710009 4.334735 4.807877 4.682676 1.094789 13 C 2.548759 2.585040 3.661894 4.085089 1.549029 14 H 2.632607 3.420822 3.239254 4.807809 2.181111 15 H 2.885632 2.697817 4.682144 4.808608 2.175445 11 12 13 14 15 11 H 0.000000 12 H 1.767441 0.000000 13 C 2.181083 2.175472 0.000000 14 H 3.084772 2.525670 1.095672 0.000000 15 H 2.525604 2.476303 1.094789 1.767441 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 -0.000465 0.765692 0.000363 2 15 0 -0.327539 -0.580537 -1.693604 3 1 0 -1.488026 -0.707417 -2.486062 4 1 0 0.679647 -0.955935 -2.609478 5 15 0 0.328021 -0.582018 1.693302 6 1 0 1.488113 -0.708636 2.486421 7 1 0 -0.679270 -0.960243 2.607905 8 17 0 2.131040 1.025107 -0.352662 9 17 0 -2.132314 1.022335 0.353501 10 6 0 -0.482589 -2.103651 -0.605620 11 1 0 -1.520043 -2.101095 -0.253224 12 1 0 -0.335029 -3.015697 -1.192954 13 6 0 0.485770 -2.103546 0.603417 14 1 0 1.523230 -2.098808 0.251066 15 1 0 0.339730 -3.016548 1.189644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0369315 0.8949837 0.8366987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.86549-101.49201-101.49201 -77.12964 -77.12961 Alpha occ. eigenvalues -- -35.81997 -31.26711 -31.24629 -31.23000 -10.23727 Alpha occ. eigenvalues -- -10.23708 -9.40959 -9.40958 -7.17030 -7.17030 Alpha occ. eigenvalues -- -7.16570 -7.16568 -7.16480 -7.16479 -6.60224 Alpha occ. eigenvalues -- -6.60221 -4.76422 -4.76419 -4.76403 -4.76400 Alpha occ. eigenvalues -- -4.76078 -4.76075 -4.02894 -2.64649 -2.61464 Alpha occ. eigenvalues -- -2.58826 -0.82082 -0.76611 -0.75961 -0.72126 Alpha occ. eigenvalues -- -0.65652 -0.60477 -0.49272 -0.49033 -0.45416 Alpha occ. eigenvalues -- -0.41973 -0.39932 -0.39793 -0.38485 -0.37426 Alpha occ. eigenvalues -- -0.34046 -0.33617 -0.33040 -0.32497 -0.31409 Alpha occ. eigenvalues -- -0.29313 -0.28832 -0.25571 -0.25270 -0.24639 Alpha occ. eigenvalues -- -0.21068 Alpha virt. eigenvalues -- -0.10452 -0.01848 0.02179 0.02328 0.02393 Alpha virt. eigenvalues -- 0.04673 0.05844 0.06022 0.07680 0.10124 Alpha virt. eigenvalues -- 0.10475 0.11099 0.13642 0.14739 0.14961 Alpha virt. eigenvalues -- 0.19228 0.20738 0.21286 0.24374 0.30341 Alpha virt. eigenvalues -- 0.31813 0.32803 0.33996 0.35413 0.37110 Alpha virt. eigenvalues -- 0.38642 0.44015 0.44933 0.46002 0.48771 Alpha virt. eigenvalues -- 0.50177 0.53210 0.56884 0.57538 0.58217 Alpha virt. eigenvalues -- 0.59568 0.59948 0.60660 0.61942 0.65932 Alpha virt. eigenvalues -- 0.66797 0.67772 0.69659 0.73617 0.75949 Alpha virt. eigenvalues -- 0.76323 0.76806 0.79422 0.80624 0.86498 Alpha virt. eigenvalues -- 0.86621 0.88364 0.88407 0.89929 0.90254 Alpha virt. eigenvalues -- 0.90957 0.91719 0.93396 0.94954 0.96263 Alpha virt. eigenvalues -- 0.98220 1.00167 1.00237 1.00915 1.05388 Alpha virt. eigenvalues -- 1.06093 1.10225 1.15245 1.15864 1.29335 Alpha virt. eigenvalues -- 1.29372 1.38378 1.50040 1.56976 1.57062 Alpha virt. eigenvalues -- 1.83550 1.87155 1.88004 1.91068 1.94791 Alpha virt. eigenvalues -- 1.98572 2.08428 2.12180 2.19320 2.20194 Alpha virt. eigenvalues -- 2.26741 2.26783 2.34903 2.35858 2.37043 Alpha virt. eigenvalues -- 2.37812 2.41596 2.48760 2.50906 2.56980 Alpha virt. eigenvalues -- 3.43955 3.45264 4.13198 4.33784 4.35153 Alpha virt. eigenvalues -- 4.36199 32.59601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 26.883947 0.207683 0.000203 0.000762 0.207623 0.000214 2 P 0.207683 13.935807 0.287718 0.291451 -0.056027 -0.000091 3 H 0.000203 0.287718 0.733881 -0.036251 -0.000092 0.000000 4 H 0.000762 0.291451 -0.036251 0.729828 0.000507 -0.000001 5 P 0.207623 -0.056027 -0.000092 0.000507 13.935917 0.287740 6 H 0.000214 -0.000091 0.000000 -0.000001 0.287740 0.733868 7 H 0.000746 0.000506 -0.000001 -0.000003 0.291504 -0.036246 8 Cl 0.221110 -0.017324 0.000663 -0.001530 -0.012018 -0.001508 9 Cl 0.221111 -0.012005 -0.001516 0.000768 -0.017358 0.000663 10 C -0.022979 0.259579 -0.023250 -0.024568 -0.030822 0.002558 11 H 0.002812 -0.037505 -0.003406 0.001751 -0.005462 -0.000067 12 H 0.002786 -0.021105 -0.000465 -0.002303 0.005970 -0.000018 13 C -0.022972 -0.030843 0.002559 -0.001887 0.259582 -0.023254 14 H 0.002811 -0.005457 -0.000067 0.001225 -0.037496 -0.003402 15 H 0.002789 0.005971 -0.000018 -0.000056 -0.021108 -0.000468 7 8 9 10 11 12 1 Ni 0.000746 0.221110 0.221111 -0.022979 0.002812 0.002786 2 P 0.000506 -0.017324 -0.012005 0.259579 -0.037505 -0.021105 3 H -0.000001 0.000663 -0.001516 -0.023250 -0.003406 -0.000465 4 H -0.000003 -0.001530 0.000768 -0.024568 0.001751 -0.002303 5 P 0.291504 -0.012018 -0.017358 -0.030822 -0.005462 0.005970 6 H -0.036246 -0.001508 0.000663 0.002558 -0.000067 -0.000018 7 H 0.729777 0.000767 -0.001528 -0.001892 0.001230 -0.000056 8 Cl 0.000767 17.174017 0.002118 -0.001615 -0.000035 -0.000104 9 Cl -0.001528 0.002118 17.174017 -0.007644 0.003245 0.000055 10 C -0.001892 -0.001615 -0.007644 5.336331 0.371455 0.350925 11 H 0.001230 -0.000035 0.003245 0.371455 0.506283 -0.028150 12 H -0.000056 -0.000104 0.000055 0.350925 -0.028150 0.544536 13 C -0.024559 -0.007653 -0.001610 0.320210 -0.029317 -0.034333 14 H 0.001752 0.003254 -0.000035 -0.029314 0.003931 -0.004453 15 H -0.002305 0.000055 -0.000104 -0.034338 -0.004454 -0.002815 13 14 15 1 Ni -0.022972 0.002811 0.002789 2 P -0.030843 -0.005457 0.005971 3 H 0.002559 -0.000067 -0.000018 4 H -0.001887 0.001225 -0.000056 5 P 0.259582 -0.037496 -0.021108 6 H -0.023254 -0.003402 -0.000468 7 H -0.024559 0.001752 -0.002305 8 Cl -0.007653 0.003254 0.000055 9 Cl -0.001610 -0.000035 -0.000104 10 C 0.320210 -0.029314 -0.034338 11 H -0.029317 0.003931 -0.004454 12 H -0.034333 -0.004453 -0.002815 13 C 5.336355 0.371447 0.350914 14 H 0.371447 0.506251 -0.028153 15 H 0.350914 -0.028153 0.544577 Mulliken charges: 1 1 Ni 0.291353 2 P 0.191641 3 H 0.040042 4 H 0.040307 5 P 0.191541 6 H 0.040014 7 H 0.040308 8 Cl -0.360197 9 Cl -0.360176 10 C -0.464636 11 H 0.217690 12 H 0.189531 13 C -0.464636 14 H 0.217705 15 H 0.189513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.291353 2 P 0.271990 5 P 0.271863 8 Cl -0.360197 9 Cl -0.360176 10 C -0.057415 13 C -0.057418 Electronic spatial extent (au): = 1749.5517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0034 Y= -5.8590 Z= -0.0036 Tot= 5.8590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.3502 YY= -77.0822 ZZ= -71.8665 XY= -0.0115 XZ= 4.2919 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5839 YY= 3.6841 ZZ= 8.8998 XY= -0.0115 XZ= 4.2919 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0198 YYY= 7.3063 ZZZ= -0.0051 XYY= -0.0172 XXY= -10.9809 XXZ= -0.0073 XZZ= 0.0004 YZZ= -0.1556 YYZ= 0.0041 XYZ= 1.4288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.8446 YYYY= -723.7690 ZZZZ= -644.5187 XXXY= -0.0134 XXXZ= 9.5613 YYYX= -0.0519 YYYZ= 0.0312 ZZZX= 7.1170 ZZZY= -0.0021 XXYY= -287.9638 XXZZ= -261.4058 YYZZ= -236.8032 XXYZ= -0.0008 YYXZ= 2.1470 ZZXY= -0.0067 N-N= 1.038267611381D+03 E-N=-9.675250835853D+03 KE= 3.184150002908D+03 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|6-31G(d)|C2H8Cl2Ni1P2|HJK11 4|13-May-2016|0||# opt b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=(conver=9)||DPE_OPTIMISE_TD_NICL4_321G||0,1|Ni,-0.6424548901,0.184 5381165,-0.0067169551|P,0.5960530666,-0.4409133952,-1.6989761358|H,0.4 137029807,-1.5614872663,-2.5367608874|H,1.2543974168,0.4554364157,-2.5 692126513|P,0.7077577886,0.0648981201,1.7116784282|H,1.1335415937,1.11 48241897,2.5526578319|H,0.7734824461,-1.0403343669,2.5882235797|Cl,-0. 2949649445,2.3158347432,-0.2751594711|Cl,-1.4858638084,-1.8040948732,0 .2566335689|C,1.993776097,-1.0514181615,-0.602947337|H,1.6970924509,-2 .0596441631,-0.2931742624|H,2.9231654747,-1.1410970337,-1.1745725814|C ,2.2360786464,-0.1656017505,0.6444934222|H,2.5257547033,0.8446497786,0 .3346924125|H,3.0606179783,-0.5801403535,1.2334370381||Version=EM64W-G 09RevD.01|State=1-A|HF=-3192.3318138|RMSD=6.544e-010|RMSF=1.396e-005|D ipole=2.2151171,-0.6374237,0.0218495|Quadrupole=1.7837669,-8.6335168,6 .8497499,-3.2968946,0.6609759,2.4421941|PG=C01 [X(C2H8Cl2Ni1P2)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 20 minutes 43.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 16:59:57 2016.