Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-May-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni P 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 P 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 Cl 1 B7 2 A6 5 D5 0 Cl 1 B8 2 A7 5 D6 0 C 5 B9 1 A8 2 D7 0 H 10 B10 5 A9 1 D8 0 H 10 B11 5 A10 1 D9 0 C 10 B12 5 A11 1 D10 0 H 13 B13 10 A12 5 D11 0 H 13 B14 10 A13 5 D12 0 Variables: B1 2.23792 B2 1.41225 B3 1.41451 B4 2.2387 B5 1.41757 B6 1.41081 B7 2.256 B8 2.26109 B9 1.90363 B10 1.09253 B11 1.09502 B12 1.54334 B13 1.09257 B14 1.0948 A1 119.45863 A2 114.2487 A3 86.38431 A4 118.35581 A5 116.0738 A6 172.83713 A7 85.54191 A8 109.43935 A9 111.22386 A10 106.52318 A11 108.4707 A12 111.31747 A13 110.62759 D1 -124.31701 D2 -130.8744 D3 107.29962 D4 -128.33819 D5 -25.1676 D6 -172.92761 D7 -11.6765 D8 160.23313 D9 -81.65367 D10 37.29275 D11 -167.24049 D12 71.8498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2379 estimate D2E/DX2 ! ! R2 R(1,5) 2.2387 estimate D2E/DX2 ! ! R3 R(1,8) 2.256 estimate D2E/DX2 ! ! R4 R(1,9) 2.2611 estimate D2E/DX2 ! ! R5 R(2,3) 1.4123 estimate D2E/DX2 ! ! R6 R(2,4) 1.4145 estimate D2E/DX2 ! ! R7 R(2,13) 1.9032 estimate D2E/DX2 ! ! R8 R(5,6) 1.4176 estimate D2E/DX2 ! ! R9 R(5,7) 1.4108 estimate D2E/DX2 ! ! R10 R(5,10) 1.9036 estimate D2E/DX2 ! ! R11 R(10,11) 1.0925 estimate D2E/DX2 ! ! R12 R(10,12) 1.095 estimate D2E/DX2 ! ! R13 R(10,13) 1.5433 estimate D2E/DX2 ! ! R14 R(13,14) 1.0926 estimate D2E/DX2 ! ! R15 R(13,15) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,5) 86.3843 estimate D2E/DX2 ! ! A2 A(2,1,9) 85.5419 estimate D2E/DX2 ! ! A3 A(5,1,8) 87.1308 estimate D2E/DX2 ! ! A4 A(8,1,9) 100.502 estimate D2E/DX2 ! ! A5 A(1,2,3) 119.4586 estimate D2E/DX2 ! ! A6 A(1,2,4) 114.2487 estimate D2E/DX2 ! ! A7 A(1,2,13) 109.8835 estimate D2E/DX2 ! ! A8 A(3,2,4) 104.2169 estimate D2E/DX2 ! ! A9 A(3,2,13) 104.1112 estimate D2E/DX2 ! ! A10 A(4,2,13) 103.3028 estimate D2E/DX2 ! ! A11 A(1,5,6) 118.3558 estimate D2E/DX2 ! ! A12 A(1,5,7) 116.0738 estimate D2E/DX2 ! ! A13 A(1,5,10) 109.4393 estimate D2E/DX2 ! ! A14 A(6,5,7) 103.733 estimate D2E/DX2 ! ! A15 A(6,5,10) 104.1198 estimate D2E/DX2 ! ! A16 A(7,5,10) 103.5209 estimate D2E/DX2 ! ! A17 A(5,10,11) 111.2239 estimate D2E/DX2 ! ! A18 A(5,10,12) 106.5232 estimate D2E/DX2 ! ! A19 A(5,10,13) 108.4707 estimate D2E/DX2 ! ! A20 A(11,10,12) 108.5515 estimate D2E/DX2 ! ! A21 A(11,10,13) 111.474 estimate D2E/DX2 ! ! A22 A(12,10,13) 110.4872 estimate D2E/DX2 ! ! A23 A(2,13,10) 107.978 estimate D2E/DX2 ! ! A24 A(2,13,14) 111.1363 estimate D2E/DX2 ! ! A25 A(2,13,15) 107.0516 estimate D2E/DX2 ! ! A26 A(10,13,14) 111.3175 estimate D2E/DX2 ! ! A27 A(10,13,15) 110.6276 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.6503 estimate D2E/DX2 ! ! A29 L(2,1,8,9,-1) 186.0439 estimate D2E/DX2 ! ! A30 L(5,1,9,8,-1) 187.6327 estimate D2E/DX2 ! ! A31 L(2,1,8,9,-2) 176.1209 estimate D2E/DX2 ! ! A32 L(5,1,9,8,-2) 187.5981 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -130.8744 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 104.8086 estimate D2E/DX2 ! ! D3 D(5,1,2,13) -10.7397 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 56.198 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -68.119 estimate D2E/DX2 ! ! D6 D(9,1,2,13) 176.3327 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 107.2996 estimate D2E/DX2 ! ! D8 D(2,1,5,7) -128.3382 estimate D2E/DX2 ! ! D9 D(2,1,5,10) -11.6765 estimate D2E/DX2 ! ! D10 D(8,1,5,6) -75.7438 estimate D2E/DX2 ! ! D11 D(8,1,5,7) 48.6184 estimate D2E/DX2 ! ! D12 D(8,1,5,10) 165.28 estimate D2E/DX2 ! ! D13 D(1,2,13,10) 36.367 estimate D2E/DX2 ! ! D14 D(1,2,13,14) 158.7252 estimate D2E/DX2 ! ! D15 D(1,2,13,15) -82.7723 estimate D2E/DX2 ! ! D16 D(3,2,13,10) 165.4292 estimate D2E/DX2 ! ! D17 D(3,2,13,14) -72.2126 estimate D2E/DX2 ! ! D18 D(3,2,13,15) 46.2899 estimate D2E/DX2 ! ! D19 D(4,2,13,10) -85.9287 estimate D2E/DX2 ! ! D20 D(4,2,13,14) 36.4296 estimate D2E/DX2 ! ! D21 D(4,2,13,15) 154.932 estimate D2E/DX2 ! ! D22 D(1,5,10,11) 160.2331 estimate D2E/DX2 ! ! D23 D(1,5,10,12) -81.6537 estimate D2E/DX2 ! ! D24 D(1,5,10,13) 37.2927 estimate D2E/DX2 ! ! D25 D(6,5,10,11) 32.779 estimate D2E/DX2 ! ! D26 D(6,5,10,12) 150.8922 estimate D2E/DX2 ! ! D27 D(6,5,10,13) -90.1614 estimate D2E/DX2 ! ! D28 D(7,5,10,11) -75.4166 estimate D2E/DX2 ! ! D29 D(7,5,10,12) 42.6966 estimate D2E/DX2 ! ! D30 D(7,5,10,13) 161.6431 estimate D2E/DX2 ! ! D31 D(5,10,13,2) -44.9935 estimate D2E/DX2 ! ! D32 D(5,10,13,14) -167.2405 estimate D2E/DX2 ! ! D33 D(5,10,13,15) 71.8498 estimate D2E/DX2 ! ! D34 D(11,10,13,2) -167.7825 estimate D2E/DX2 ! ! D35 D(11,10,13,14) 69.9705 estimate D2E/DX2 ! ! D36 D(11,10,13,15) -50.9392 estimate D2E/DX2 ! ! D37 D(12,10,13,2) 71.4233 estimate D2E/DX2 ! ! D38 D(12,10,13,14) -50.8237 estimate D2E/DX2 ! ! D39 D(12,10,13,15) -171.7334 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 96 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.000000 2 15 0 0.000000 0.000000 2.237921 3 1 0 1.229665 0.000000 2.932461 4 1 0 -0.727100 -1.065209 2.818857 5 15 0 -1.462096 1.689415 0.141181 6 1 0 -1.016510 2.994606 -0.186584 7 1 0 -2.651104 1.544389 -0.604215 8 17 0 -0.257065 0.114227 -2.238390 9 17 0 1.254096 -1.873205 0.175754 10 6 0 -2.078028 1.845937 1.935603 11 1 0 -2.502413 2.835035 2.123239 12 1 0 -2.868469 1.098393 2.059872 13 6 0 -0.898494 1.547819 2.885200 14 1 0 -1.242129 1.403275 3.912198 15 1 0 -0.174517 2.368940 2.870551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.237921 0.000000 3 H 3.179843 1.412254 0.000000 4 H 3.099887 1.414507 2.230808 0.000000 5 P 2.238700 3.064012 4.229769 3.911281 0.000000 6 H 3.167929 3.984869 4.872516 5.059499 1.417569 7 H 3.127069 4.182251 5.472986 4.714786 1.410810 8 Cl 2.255997 4.485141 5.381553 5.214187 3.097689 9 Cl 2.261093 3.055190 3.333005 3.400586 4.480084 10 C 3.387069 2.795904 3.916892 3.328650 1.903634 11 H 4.336778 3.783206 4.756119 4.341373 2.514609 12 H 3.698331 3.076733 4.331580 3.137307 2.451238 13 C 3.395205 1.903157 2.631927 2.619483 2.804877 14 H 4.337898 2.513019 3.006465 2.748466 3.788249 15 H 3.725909 2.458161 2.754531 3.478706 3.093392 6 7 8 9 10 6 H 0.000000 7 H 2.224735 0.000000 8 Cl 3.617078 3.232231 0.000000 9 Cl 5.383542 5.247750 3.472979 0.000000 10 C 2.636274 2.621072 4.872057 5.294538 0.000000 11 H 2.751119 3.021073 5.609652 6.330212 1.092532 12 H 3.474470 2.709892 5.124751 5.419948 1.095017 13 C 3.397496 3.904826 5.358898 4.866019 1.543343 14 H 4.402641 4.733191 6.360953 5.561247 2.191256 15 H 3.232102 4.345959 5.584964 5.224812 2.184265 11 12 13 14 15 11 H 0.000000 12 H 1.775933 0.000000 13 C 2.193186 2.182649 0.000000 14 H 2.615076 2.483757 1.092567 0.000000 15 H 2.488939 3.086887 1.094804 1.776888 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 0.548750 -0.002450 -0.086451 2 15 0 -1.090507 1.519821 -0.024650 3 1 0 -1.090784 2.578525 -0.959320 4 1 0 -1.240618 2.161404 1.227016 5 15 0 -1.072892 -1.544120 -0.013580 6 1 0 -1.354417 -2.281325 -1.191194 7 1 0 -0.940120 -2.537286 0.979586 8 17 0 2.020279 -1.711199 -0.020880 9 17 0 1.951627 1.757966 0.126655 10 6 0 -2.726626 -0.704328 0.415064 11 1 0 -3.574465 -1.329732 0.125816 12 1 0 -2.740221 -0.580444 1.502966 13 6 0 -2.773235 0.669952 -0.285713 14 1 0 -3.589424 1.285177 0.100340 15 1 0 -2.907210 0.547979 -1.365421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400937 0.8338653 0.5118233 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.5174962866 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95615346 A.U. after 18 cycles NFock= 18 Conv=0.71D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.05027-100.74785-100.74635 -76.60078 -76.60056 Alpha occ. eigenvalues -- -35.68598 -31.04711 -31.04596 -31.01321 -10.20196 Alpha occ. eigenvalues -- -10.20089 -9.31360 -9.31221 -7.08276 -7.08140 Alpha occ. eigenvalues -- -7.07676 -7.07655 -7.07539 -7.07509 -6.58857 Alpha occ. eigenvalues -- -6.58832 -4.75080 -4.75066 -4.75025 -4.75016 Alpha occ. eigenvalues -- -4.74800 -4.74781 -4.04359 -2.63017 -2.62887 Alpha occ. eigenvalues -- -2.56741 -0.85383 -0.75026 -0.74601 -0.73324 Alpha occ. eigenvalues -- -0.69462 -0.63702 -0.52563 -0.52168 -0.48121 Alpha occ. eigenvalues -- -0.45415 -0.42875 -0.41370 -0.40612 -0.40144 Alpha occ. eigenvalues -- -0.35993 -0.31268 -0.30891 -0.30797 -0.27878 Alpha occ. eigenvalues -- -0.27409 -0.24488 -0.24160 -0.23240 -0.22472 Alpha occ. eigenvalues -- -0.22348 Alpha virt. eigenvalues -- -0.07355 -0.04256 -0.03341 0.00802 0.02110 Alpha virt. eigenvalues -- 0.03031 0.03774 0.04240 0.07518 0.09755 Alpha virt. eigenvalues -- 0.11055 0.11856 0.12461 0.13856 0.14436 Alpha virt. eigenvalues -- 0.16773 0.19151 0.19666 0.25477 0.27251 Alpha virt. eigenvalues -- 0.40145 0.41895 0.42103 0.43998 0.47448 Alpha virt. eigenvalues -- 0.48459 0.58301 0.60738 0.65594 0.66316 Alpha virt. eigenvalues -- 0.68474 0.70053 0.71243 0.72750 0.74475 Alpha virt. eigenvalues -- 0.76177 0.79493 0.83543 0.86523 0.89305 Alpha virt. eigenvalues -- 0.92828 0.94737 0.98542 0.99253 1.00072 Alpha virt. eigenvalues -- 1.01113 1.03707 1.05020 1.06198 1.09548 Alpha virt. eigenvalues -- 1.69805 1.79302 1.94585 3.06938 3.10060 Alpha virt. eigenvalues -- 3.10668 3.16837 3.17449 23.03661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.772952 -0.216798 -0.015391 0.002718 -0.233670 -0.009712 2 P -0.216798 14.548745 0.255023 0.208582 0.008751 0.001232 3 H -0.015391 0.255023 0.761645 -0.042589 0.001699 0.000011 4 H 0.002718 0.208582 -0.042589 0.798736 0.001347 -0.000008 5 P -0.233670 0.008751 0.001699 0.001347 14.560746 0.230119 6 H -0.009712 0.001232 0.000011 -0.000008 0.230119 0.798363 7 H -0.004657 0.001744 -0.000001 0.000016 0.241594 -0.042906 8 Cl 0.161374 0.005580 -0.000018 -0.000006 -0.024146 -0.000703 9 Cl 0.153203 -0.023097 -0.003592 -0.002506 0.004924 -0.000025 10 C 0.024715 -0.099413 0.001288 -0.000159 0.090627 -0.027184 11 H -0.002515 0.003821 -0.000021 -0.000029 -0.025627 -0.002213 12 H 0.001817 -0.001344 -0.000041 0.000946 -0.033256 0.000985 13 C 0.021156 0.090424 -0.021707 -0.025726 -0.098408 -0.000019 14 H -0.002739 -0.026217 0.000005 -0.001978 0.003799 -0.000032 15 H 0.001333 -0.031478 -0.002066 0.001090 -0.000147 0.000649 7 8 9 10 11 12 1 Ni -0.004657 0.161374 0.153203 0.024715 -0.002515 0.001817 2 P 0.001744 0.005580 -0.023097 -0.099413 0.003821 -0.001344 3 H -0.000001 -0.000018 -0.003592 0.001288 -0.000021 -0.000041 4 H 0.000016 -0.000006 -0.002506 -0.000159 -0.000029 0.000946 5 P 0.241594 -0.024146 0.004924 0.090627 -0.025627 -0.033256 6 H -0.042906 -0.000703 -0.000025 -0.027184 -0.002213 0.000985 7 H 0.756480 -0.004492 0.000001 -0.019636 0.000207 -0.002155 8 Cl -0.004492 17.279160 -0.014963 0.000914 -0.000006 0.000004 9 Cl 0.000001 -0.014963 17.285191 -0.000008 0.000000 -0.000002 10 C -0.019636 0.000914 -0.000008 5.827143 0.363058 0.356863 11 H 0.000207 -0.000006 0.000000 0.363058 0.460232 -0.019194 12 H -0.002155 0.000004 -0.000002 0.356863 -0.019194 0.470952 13 C 0.001276 -0.000014 0.001045 0.231975 -0.030385 -0.035278 14 H -0.000021 0.000000 -0.000007 -0.031013 -0.000766 -0.003014 15 H -0.000037 -0.000001 -0.000001 -0.035542 -0.003056 0.002785 13 14 15 1 Ni 0.021156 -0.002739 0.001333 2 P 0.090424 -0.026217 -0.031478 3 H -0.021707 0.000005 -0.002066 4 H -0.025726 -0.001978 0.001090 5 P -0.098408 0.003799 -0.000147 6 H -0.000019 -0.000032 0.000649 7 H 0.001276 -0.000021 -0.000037 8 Cl -0.000014 0.000000 -0.000001 9 Cl 0.001045 -0.000007 -0.000001 10 C 0.231975 -0.031013 -0.035542 11 H -0.030385 -0.000766 -0.003056 12 H -0.035278 -0.003014 0.002785 13 C 5.830611 0.363036 0.356301 14 H 0.363036 0.462411 -0.019248 15 H 0.356301 -0.019248 0.472517 Mulliken charges: 1 1 Ni 0.346215 2 P 0.274445 3 H 0.065755 4 H 0.059563 5 P 0.271649 6 H 0.051442 7 H 0.072586 8 Cl -0.402684 9 Cl -0.400164 10 C -0.683628 11 H 0.256494 12 H 0.259932 13 C -0.684288 14 H 0.255783 15 H 0.256900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.346215 2 P 0.399763 5 P 0.395677 8 Cl -0.402684 9 Cl -0.400164 10 C -0.167202 13 C -0.171604 Electronic spatial extent (au): = 2088.1034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.5128 Y= -0.1082 Z= -0.1852 Tot= 12.5147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.3168 YY= -84.9012 ZZ= -80.5751 XY= 0.0937 XZ= -0.6262 YZ= -1.0484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7191 YY= -0.3036 ZZ= 4.0226 XY= 0.0937 XZ= -0.6262 YZ= -1.0484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.0801 YYY= -1.0792 ZZZ= -1.5744 XYY= -33.5235 XXY= 0.6071 XXZ= -1.1401 XZZ= -0.3357 YZZ= -0.0413 YYZ= -1.1652 XYZ= -0.7153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1597.2909 YYYY= -1100.7507 ZZZZ= -155.8920 XXXY= 2.6895 XXXZ= -3.1256 YYYX= -0.9185 YYYZ= -5.5695 ZZZX= -1.7157 ZZZY= -2.0917 XXYY= -476.2589 XXZZ= -287.9691 YYZZ= -205.4977 XXYZ= -1.2419 YYXZ= -0.5323 ZZXY= -0.2222 N-N= 9.905174962866D+02 E-N=-9.541731597999D+03 KE= 3.164777314898D+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 0.000646544 0.000259928 0.000860337 2 15 0.000463673 0.001329463 0.000037656 3 1 -0.000008527 -0.000416957 -0.000087710 4 1 0.000057600 -0.000042373 -0.000028261 5 15 -0.000783028 -0.000789574 -0.000476188 6 1 -0.000022210 -0.000001966 0.000009996 7 1 0.000012171 -0.000063318 0.000010959 8 17 0.000312406 0.000333429 -0.000009342 9 17 -0.000779049 -0.000432189 -0.000344932 10 6 0.000094928 0.000106857 0.000046673 11 1 0.000076826 0.000003235 0.000039953 12 1 -0.000005480 0.000031635 0.000007854 13 6 -0.000144902 -0.000370200 -0.000037871 14 1 0.000017611 0.000113047 0.000049991 15 1 0.000061436 -0.000061016 -0.000079117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329463 RMS 0.000371392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151609 RMS 0.000305066 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00479 0.01171 0.02794 0.03141 0.03354 Eigenvalues --- 0.03806 0.04430 0.04993 0.05239 0.05661 Eigenvalues --- 0.06619 0.06684 0.07412 0.07503 0.07752 Eigenvalues --- 0.09554 0.09627 0.09710 0.11432 0.11805 Eigenvalues --- 0.11945 0.11989 0.12677 0.13065 0.13460 Eigenvalues --- 0.15978 0.19116 0.19230 0.20421 0.21075 Eigenvalues --- 0.21257 0.21392 0.21480 0.22656 0.27545 Eigenvalues --- 0.34239 0.34263 0.34518 0.34522 RFO step: Lambda=-2.00415111D-04 EMin= 4.79083597D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01776473 RMS(Int)= 0.00024286 Iteration 2 RMS(Cart)= 0.00027045 RMS(Int)= 0.00005714 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22906 -0.00019 0.00000 -0.00201 -0.00206 4.22700 R2 4.23053 -0.00023 0.00000 -0.00113 -0.00118 4.22935 R3 4.26322 -0.00001 0.00000 -0.00011 -0.00011 4.26311 R4 4.27285 -0.00010 0.00000 -0.00086 -0.00086 4.27199 R5 2.66877 -0.00005 0.00000 -0.00024 -0.00024 2.66853 R6 2.67303 -0.00001 0.00000 -0.00003 -0.00003 2.67300 R7 3.59644 -0.00024 0.00000 -0.00181 -0.00178 3.59466 R8 2.67882 0.00000 0.00000 -0.00002 -0.00002 2.67879 R9 2.66605 -0.00002 0.00000 -0.00007 -0.00007 2.66597 R10 3.59735 0.00003 0.00000 0.00050 0.00053 3.59788 R11 2.06459 -0.00003 0.00000 -0.00007 -0.00007 2.06451 R12 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 R13 2.91650 0.00019 0.00000 0.00074 0.00079 2.91729 R14 2.06465 0.00004 0.00000 0.00010 0.00010 2.06476 R15 2.06888 -0.00002 0.00000 -0.00006 -0.00006 2.06882 A1 1.50769 0.00012 0.00000 0.00041 0.00052 1.50821 A2 1.49299 0.00054 0.00000 0.00369 0.00393 1.49691 A3 1.52072 -0.00033 0.00000 -0.00253 -0.00229 1.51843 A4 1.75409 -0.00032 0.00000 -0.00189 -0.00189 1.75220 A5 2.08495 -0.00021 0.00000 0.00136 0.00139 2.08634 A6 1.99402 0.00001 0.00000 -0.00265 -0.00265 1.99136 A7 1.91783 0.00000 0.00000 -0.00117 -0.00128 1.91655 A8 1.81893 -0.00011 0.00000 -0.00171 -0.00172 1.81721 A9 1.81708 0.00060 0.00000 0.00736 0.00739 1.82448 A10 1.80297 -0.00024 0.00000 -0.00300 -0.00298 1.80000 A11 2.06570 0.00005 0.00000 -0.00128 -0.00128 2.06442 A12 2.02587 -0.00001 0.00000 0.00136 0.00139 2.02726 A13 1.91008 -0.00012 0.00000 -0.00074 -0.00083 1.90924 A14 1.81048 0.00000 0.00000 0.00043 0.00043 1.81091 A15 1.81723 -0.00023 0.00000 -0.00398 -0.00395 1.81328 A16 1.80678 0.00032 0.00000 0.00446 0.00449 1.81127 A17 1.94122 -0.00002 0.00000 -0.00010 -0.00012 1.94110 A18 1.85918 -0.00001 0.00000 0.00078 0.00079 1.85997 A19 1.89317 0.00007 0.00000 -0.00107 -0.00105 1.89212 A20 1.89458 0.00002 0.00000 0.00035 0.00035 1.89493 A21 1.94559 -0.00005 0.00000 -0.00075 -0.00074 1.94485 A22 1.92836 -0.00002 0.00000 0.00087 0.00086 1.92922 A23 1.88457 -0.00007 0.00000 -0.00195 -0.00193 1.88265 A24 1.93969 0.00010 0.00000 0.00119 0.00117 1.94087 A25 1.86840 -0.00006 0.00000 -0.00044 -0.00044 1.86797 A26 1.94286 -0.00008 0.00000 0.00015 0.00015 1.94301 A27 1.93082 0.00012 0.00000 0.00072 0.00070 1.93151 A28 1.89630 -0.00001 0.00000 0.00033 0.00033 1.89663 A29 3.24708 0.00022 0.00000 0.00181 0.00204 3.24911 A30 3.27481 -0.00065 0.00000 -0.00442 -0.00418 3.27063 A31 3.07389 0.00057 0.00000 0.01334 0.01326 3.08715 A32 3.27421 0.00114 0.00000 0.03685 0.03690 3.31110 D1 -2.28419 -0.00077 0.00000 -0.01762 -0.01760 -2.30179 D2 1.82926 -0.00041 0.00000 -0.01373 -0.01373 1.81552 D3 -0.18744 -0.00011 0.00000 -0.00753 -0.00752 -0.19496 D4 0.98084 0.00049 0.00000 0.02135 0.02135 1.00219 D5 -1.18890 0.00086 0.00000 0.02524 0.02522 -1.16369 D6 3.07759 0.00115 0.00000 0.03144 0.03143 3.10902 D7 1.87273 -0.00026 0.00000 -0.00211 -0.00212 1.87061 D8 -2.23992 -0.00022 0.00000 -0.00135 -0.00135 -2.24127 D9 -0.20379 0.00010 0.00000 0.00470 0.00471 -0.19908 D10 -1.32198 0.00046 0.00000 0.01550 0.01549 -1.30649 D11 0.84855 0.00051 0.00000 0.01625 0.01626 0.86481 D12 2.88468 0.00083 0.00000 0.02231 0.02232 2.90700 D13 0.63472 0.00004 0.00000 0.00922 0.00920 0.64392 D14 2.77028 -0.00005 0.00000 0.00886 0.00885 2.77912 D15 -1.44465 -0.00004 0.00000 0.00965 0.00963 -1.43502 D16 2.88728 0.00018 0.00000 0.01511 0.01510 2.90238 D17 -1.26035 0.00009 0.00000 0.01475 0.01475 -1.24560 D18 0.80791 0.00010 0.00000 0.01554 0.01554 0.82345 D19 -1.49974 0.00017 0.00000 0.01468 0.01467 -1.48507 D20 0.63582 0.00008 0.00000 0.01432 0.01432 0.65013 D21 2.70407 0.00009 0.00000 0.01511 0.01511 2.71918 D22 2.79660 -0.00012 0.00000 -0.00220 -0.00221 2.79439 D23 -1.42513 -0.00011 0.00000 -0.00136 -0.00138 -1.42650 D24 0.65088 -0.00010 0.00000 -0.00047 -0.00049 0.65039 D25 0.57210 0.00003 0.00000 0.00232 0.00232 0.57442 D26 2.63357 0.00004 0.00000 0.00315 0.00315 2.63672 D27 -1.57361 0.00005 0.00000 0.00405 0.00404 -1.56957 D28 -1.31627 -0.00001 0.00000 0.00166 0.00166 -1.31461 D29 0.74520 0.00000 0.00000 0.00249 0.00249 0.74768 D30 2.82120 0.00001 0.00000 0.00339 0.00338 2.82458 D31 -0.78528 0.00000 0.00000 -0.00538 -0.00540 -0.79068 D32 -2.91890 -0.00002 0.00000 -0.00565 -0.00567 -2.92457 D33 1.25402 -0.00004 0.00000 -0.00665 -0.00667 1.24735 D34 -2.92836 0.00000 0.00000 -0.00403 -0.00405 -2.93241 D35 1.22122 -0.00002 0.00000 -0.00431 -0.00432 1.21689 D36 -0.88906 -0.00004 0.00000 -0.00531 -0.00532 -0.89437 D37 1.24657 0.00002 0.00000 -0.00457 -0.00458 1.24199 D38 -0.88704 0.00000 0.00000 -0.00485 -0.00485 -0.89189 D39 -2.99731 -0.00002 0.00000 -0.00585 -0.00585 -3.00316 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.090542 0.001800 NO RMS Displacement 0.017769 0.001200 NO Predicted change in Energy=-1.007694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.009312 0.006982 0.002977 2 15 0 0.007035 0.007331 2.239807 3 1 0 1.234865 -0.003461 2.937245 4 1 0 -0.726836 -1.055387 2.816731 5 15 0 -1.467255 1.683180 0.141188 6 1 0 -1.030290 2.991782 -0.184526 7 1 0 -2.653792 1.529873 -0.606411 8 17 0 -0.219399 0.147876 -2.236912 9 17 0 1.206183 -1.903418 0.171363 10 6 0 -2.079852 1.839505 1.937066 11 1 0 -2.510744 2.825995 2.123370 12 1 0 -2.864147 1.086331 2.066135 13 6 0 -0.893957 1.554107 2.883324 14 1 0 -1.231815 1.414898 3.913030 15 1 0 -0.173472 2.378029 2.859261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.236831 0.000000 3 H 3.179940 1.412128 0.000000 4 H 3.096409 1.414489 2.229203 0.000000 5 P 2.238078 3.063690 4.238413 3.899551 0.000000 6 H 3.166222 3.982509 4.883427 5.047693 1.417557 7 H 3.127727 4.183191 5.479988 4.702619 1.410772 8 Cl 2.255940 4.484645 5.376773 5.219640 3.093488 9 Cl 2.260638 3.060617 3.355706 3.384331 4.473463 10 C 3.385772 2.793494 3.922273 3.314342 1.903914 11 H 4.335157 3.781221 4.764221 4.327609 2.514745 12 H 3.698429 3.072147 4.329940 3.117442 2.452132 13 C 3.392033 1.902213 2.638334 2.615688 2.804396 14 H 4.337181 2.513100 3.008057 2.749397 3.788693 15 H 3.716669 2.456932 2.767850 3.477983 3.089435 6 7 8 9 10 6 H 0.000000 7 H 2.225068 0.000000 8 Cl 3.599671 3.239556 0.000000 9 Cl 5.393649 5.224158 3.469853 0.000000 10 C 2.632580 2.625749 4.872883 5.284431 0.000000 11 H 2.746929 3.025245 5.606661 6.324020 1.092492 12 H 3.472643 2.717256 5.137276 5.394103 1.095011 13 C 3.390752 3.908435 5.352507 4.870298 1.543762 14 H 4.395127 4.739260 6.360198 5.563733 2.191778 15 H 3.221097 4.345370 5.562973 5.240137 2.185116 11 12 13 14 15 11 H 0.000000 12 H 1.776119 0.000000 13 C 2.192996 2.183634 0.000000 14 H 2.613376 2.486661 1.092621 0.000000 15 H 2.490993 3.088245 1.094772 1.777116 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 0.547783 0.000761 -0.095772 2 15 0 -1.096002 1.517170 -0.052357 3 1 0 -1.096413 2.570582 -0.992797 4 1 0 -1.248896 2.167608 1.194371 5 15 0 -1.066223 -1.545582 0.017364 6 1 0 -1.352773 -2.303716 -1.145645 7 1 0 -0.923451 -2.520743 1.026798 8 17 0 2.022453 -1.705754 -0.046590 9 17 0 1.947700 1.757050 0.161457 10 6 0 -2.721804 -0.702094 0.432657 11 1 0 -3.568245 -1.336100 0.158586 12 1 0 -2.733539 -0.554486 1.517610 13 6 0 -2.774111 0.656123 -0.299266 14 1 0 -3.594431 1.275675 0.070938 15 1 0 -2.903941 0.509838 -1.376425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409975 0.8335571 0.5128000 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.8116778422 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000766 -0.000077 -0.001113 Ang= 0.16 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95634739 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000375446 -0.000405813 0.000558932 2 15 0.000202208 0.000655649 -0.000129479 3 1 0.000062754 -0.000107510 -0.000037421 4 1 0.000036360 -0.000021969 0.000056401 5 15 -0.000170801 -0.000294643 -0.000162317 6 1 -0.000251273 0.000181421 -0.000141932 7 1 0.000093699 -0.000297022 0.000112079 8 17 0.000405861 0.000490830 -0.000155624 9 17 -0.000852536 -0.000173622 -0.000198970 10 6 0.000003059 0.000095447 -0.000036064 11 1 0.000044463 0.000004539 0.000029223 12 1 0.000018556 0.000030875 0.000151018 13 6 0.000065638 -0.000335371 0.000012331 14 1 0.000037136 0.000070854 -0.000011273 15 1 -0.000070569 0.000106336 -0.000046905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852536 RMS 0.000253915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010176 RMS 0.000288215 Search for a local minimum. Step number 2 out of a maximum of 96 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 DE= -1.94D-04 DEPred=-1.01D-04 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 5.0454D-01 2.5603D-01 Trust test= 1.92D+00 RLast= 8.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00104 0.00577 0.01322 0.02909 0.03472 Eigenvalues --- 0.03818 0.04760 0.05010 0.05353 0.05824 Eigenvalues --- 0.06683 0.06730 0.07472 0.07578 0.08369 Eigenvalues --- 0.09554 0.09621 0.10245 0.11541 0.11869 Eigenvalues --- 0.11962 0.12313 0.12969 0.13065 0.14491 Eigenvalues --- 0.17673 0.19166 0.19562 0.20403 0.21200 Eigenvalues --- 0.21268 0.21432 0.21877 0.22705 0.27553 Eigenvalues --- 0.34239 0.34275 0.34521 0.34549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.60753431D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00000 0.00000 Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.12484769 RMS(Int)= 0.01262016 Iteration 2 RMS(Cart)= 0.01748151 RMS(Int)= 0.00344424 Iteration 3 RMS(Cart)= 0.00033218 RMS(Int)= 0.00343712 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00343712 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00343712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22700 -0.00013 0.00000 -0.01280 -0.01550 4.21150 R2 4.22935 -0.00013 0.00000 -0.00646 -0.00903 4.22032 R3 4.26311 0.00014 0.00000 0.00361 0.00361 4.26672 R4 4.27199 -0.00032 0.00000 -0.01284 -0.01284 4.25914 R5 2.66853 0.00004 0.00000 -0.00032 -0.00032 2.66821 R6 2.67300 0.00002 0.00000 0.00019 0.00019 2.67319 R7 3.59466 -0.00010 0.00000 -0.01037 -0.00842 3.58624 R8 2.67879 0.00013 0.00000 0.00198 0.00198 2.68078 R9 2.66597 -0.00011 0.00000 -0.00207 -0.00207 2.66390 R10 3.59788 0.00006 0.00000 0.00383 0.00590 3.60378 R11 2.06451 -0.00001 0.00000 -0.00045 -0.00045 2.06406 R12 2.06927 0.00000 0.00000 -0.00008 -0.00008 2.06919 R13 2.91729 0.00012 0.00000 0.00477 0.00741 2.92469 R14 2.06476 -0.00002 0.00000 0.00018 0.00018 2.06493 R15 2.06882 0.00002 0.00000 -0.00005 -0.00005 2.06877 A1 1.50821 0.00001 0.00000 0.00185 0.00842 1.51664 A2 1.49691 0.00037 0.00000 0.02712 0.04081 1.53773 A3 1.51843 -0.00020 0.00000 -0.01176 0.00213 1.52056 A4 1.75220 -0.00009 0.00000 -0.00685 -0.00685 1.74535 A5 2.08634 -0.00020 0.00000 0.00827 0.01035 2.09669 A6 1.99136 0.00013 0.00000 -0.01262 -0.01264 1.97872 A7 1.91655 0.00005 0.00000 -0.00949 -0.01566 1.90090 A8 1.81721 -0.00004 0.00000 -0.00902 -0.00935 1.80786 A9 1.82448 0.00034 0.00000 0.04515 0.04689 1.87136 A10 1.80000 -0.00030 0.00000 -0.02233 -0.02037 1.77962 A11 2.06442 0.00034 0.00000 0.00575 0.00586 2.07028 A12 2.02726 -0.00032 0.00000 -0.00399 -0.00186 2.02540 A13 1.90924 -0.00004 0.00000 -0.00660 -0.01213 1.89711 A14 1.81091 0.00000 0.00000 0.00221 0.00176 1.81267 A15 1.81328 -0.00029 0.00000 -0.02617 -0.02363 1.78966 A16 1.81127 0.00032 0.00000 0.03004 0.03146 1.84273 A17 1.94110 -0.00003 0.00000 -0.00052 -0.00193 1.93917 A18 1.85997 0.00013 0.00000 0.01054 0.01096 1.87094 A19 1.89212 -0.00001 0.00000 -0.01150 -0.01001 1.88211 A20 1.89493 -0.00001 0.00000 0.00252 0.00275 1.89768 A21 1.94485 0.00002 0.00000 -0.00382 -0.00345 1.94140 A22 1.92922 -0.00010 0.00000 0.00350 0.00227 1.93149 A23 1.88265 -0.00013 0.00000 -0.01595 -0.01467 1.86797 A24 1.94087 0.00004 0.00000 0.00638 0.00508 1.94595 A25 1.86797 0.00014 0.00000 0.00481 0.00528 1.87324 A26 1.94301 -0.00004 0.00000 0.00043 0.00088 1.94389 A27 1.93151 0.00003 0.00000 0.00223 0.00109 1.93260 A28 1.89663 -0.00003 0.00000 0.00229 0.00246 1.89909 A29 3.24911 0.00028 0.00000 0.02027 0.03396 3.28308 A30 3.27063 -0.00029 0.00000 -0.01862 -0.00472 3.26591 A31 3.08715 0.00074 0.00000 0.11895 0.11290 3.20005 A32 3.31110 0.00098 0.00000 0.25580 0.25750 3.56860 D1 -2.30179 -0.00045 0.00000 -0.10964 -0.10831 -2.41010 D2 1.81552 -0.00034 0.00000 -0.09152 -0.09160 1.72392 D3 -0.19496 -0.00008 0.00000 -0.04956 -0.04909 -0.24405 D4 1.00219 0.00064 0.00000 0.16326 0.16261 1.16479 D5 -1.16369 0.00075 0.00000 0.18138 0.17932 -0.98437 D6 3.10902 0.00101 0.00000 0.22333 0.22183 -2.95233 D7 1.87061 -0.00020 0.00000 -0.01174 -0.01176 1.85885 D8 -2.24127 -0.00019 0.00000 -0.00687 -0.00530 -2.24657 D9 -0.19908 -0.00001 0.00000 0.02441 0.02511 -0.17397 D10 -1.30649 0.00069 0.00000 0.13822 0.13558 -1.17091 D11 0.86481 0.00070 0.00000 0.14310 0.14203 1.00685 D12 2.90700 0.00088 0.00000 0.17437 0.17245 3.07945 D13 0.64392 0.00012 0.00000 0.06916 0.06775 0.71167 D14 2.77912 0.00001 0.00000 0.06311 0.06229 2.84142 D15 -1.43502 0.00008 0.00000 0.07239 0.07142 -1.36360 D16 2.90238 0.00014 0.00000 0.10406 0.10322 3.00560 D17 -1.24560 0.00003 0.00000 0.09802 0.09777 -1.14783 D18 0.82345 0.00010 0.00000 0.10729 0.10689 0.93034 D19 -1.48507 0.00011 0.00000 0.10147 0.10087 -1.38420 D20 0.65013 0.00000 0.00000 0.09542 0.09542 0.74555 D21 2.71918 0.00007 0.00000 0.10470 0.10454 2.82372 D22 2.79439 0.00010 0.00000 -0.00263 -0.00333 2.79106 D23 -1.42650 0.00015 0.00000 0.00644 0.00554 -1.42096 D24 0.65039 0.00010 0.00000 0.01028 0.00888 0.65927 D25 0.57442 -0.00010 0.00000 0.01072 0.01070 0.58513 D26 2.63672 -0.00005 0.00000 0.01979 0.01957 2.65629 D27 -1.56957 -0.00010 0.00000 0.02363 0.02291 -1.54666 D28 -1.31461 -0.00011 0.00000 0.00697 0.00663 -1.30798 D29 0.74768 -0.00006 0.00000 0.01604 0.01550 0.76319 D30 2.82458 -0.00011 0.00000 0.01988 0.01884 2.84342 D31 -0.79068 -0.00011 0.00000 -0.04836 -0.04970 -0.84039 D32 -2.92457 -0.00005 0.00000 -0.04595 -0.04686 -2.97143 D33 1.24735 0.00000 0.00000 -0.05067 -0.05132 1.19603 D34 -2.93241 -0.00008 0.00000 -0.03740 -0.03839 -2.97080 D35 1.21689 -0.00002 0.00000 -0.03500 -0.03555 1.18134 D36 -0.89437 0.00003 0.00000 -0.03972 -0.04001 -0.93438 D37 1.24199 -0.00002 0.00000 -0.04042 -0.04110 1.20089 D38 -0.89189 0.00004 0.00000 -0.03801 -0.03826 -0.93015 D39 -3.00316 0.00009 0.00000 -0.04273 -0.04272 -3.04588 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.729257 0.001800 NO RMS Displacement 0.133985 0.001200 NO Predicted change in Energy=-1.094618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.062724 0.045999 0.028842 2 15 0 0.055217 0.051305 2.257451 3 1 0 1.271577 -0.023754 2.970513 4 1 0 -0.723451 -0.987917 2.818485 5 15 0 -1.500306 1.637243 0.140686 6 1 0 -1.136260 2.970854 -0.177742 7 1 0 -2.665889 1.414562 -0.620247 8 17 0 0.085425 0.384335 -2.203398 9 17 0 0.820277 -2.075125 0.110966 10 6 0 -2.089720 1.789227 1.947973 11 1 0 -2.570325 2.753932 2.125134 12 1 0 -2.823690 0.994455 2.117039 13 6 0 -0.858093 1.599604 2.865827 14 1 0 -1.153109 1.504605 3.913666 15 1 0 -0.168538 2.444296 2.768454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.228627 0.000000 3 H 3.181135 1.411957 0.000000 4 H 3.077200 1.414590 2.221004 0.000000 5 P 2.233299 3.068475 4.295366 3.829566 0.000000 6 H 3.167809 3.984162 4.967581 4.981933 1.418607 7 H 3.120835 4.188560 5.519597 4.622754 1.409677 8 Cl 2.257849 4.473365 5.323801 5.268460 3.095004 9 Cl 2.253841 3.116796 3.548070 3.300875 4.378089 10 C 3.369707 2.777932 3.953581 3.215123 1.907039 11 H 4.319755 3.770301 4.815643 4.230026 2.515943 12 H 3.686667 3.032714 4.305390 2.972008 2.463837 13 C 3.363046 1.897758 2.679878 2.591454 2.800044 14 H 4.324076 2.513003 3.017370 2.756210 3.791242 15 H 3.648395 2.457152 2.864617 3.477143 3.054522 6 7 8 9 10 6 H 0.000000 7 H 2.226572 0.000000 8 Cl 3.505122 3.337284 0.000000 9 Cl 5.419713 4.986576 3.456188 0.000000 10 C 2.612277 2.658590 4.892736 5.174543 0.000000 11 H 2.721550 3.056168 5.603944 6.234809 1.092256 12 H 3.466928 2.773829 5.244175 5.169636 1.094970 13 C 3.349778 3.931295 5.297561 4.889766 1.547681 14 H 4.346238 4.780479 6.340934 5.582942 2.195950 15 H 3.145444 4.333637 5.387694 5.335275 2.189348 11 12 13 14 15 11 H 0.000000 12 H 1.777645 0.000000 13 C 2.193818 2.188713 0.000000 14 H 2.601570 2.505786 1.092715 0.000000 15 H 2.505656 3.094546 1.094748 1.778738 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 0.539975 0.030183 -0.149375 2 15 0 -1.154174 1.474055 -0.258342 3 1 0 -1.172254 2.471437 -1.257605 4 1 0 -1.350434 2.200364 0.939582 5 15 0 -0.989794 -1.548384 0.245032 6 1 0 -1.294519 -2.472329 -0.787399 7 1 0 -0.761088 -2.364267 1.371628 8 17 0 2.064958 -1.632071 -0.245409 9 17 0 1.877165 1.756344 0.409276 10 6 0 -2.671903 -0.705431 0.556059 11 1 0 -3.496643 -1.405143 0.403649 12 1 0 -2.680032 -0.374356 1.599745 13 6 0 -2.779742 0.505343 -0.401916 14 1 0 -3.641615 1.131034 -0.157560 15 1 0 -2.869425 0.170959 -1.440481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2428489 0.8247067 0.5252612 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.6326106705 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.02D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.006347 -0.000606 -0.015075 Ang= 1.88 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95681583 A.U. after 18 cycles NFock= 18 Conv=0.61D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002851799 -0.006705378 -0.003505272 2 15 -0.001618212 -0.002020912 -0.000930333 3 1 0.000450406 0.001579158 0.000011955 4 1 0.000100813 -0.000056006 0.001033564 5 15 0.004356446 0.003299591 0.002505893 6 1 -0.001523971 0.000587261 -0.001225089 7 1 -0.000156170 -0.000923937 0.000279594 8 17 0.000849842 0.001780599 0.000599348 9 17 0.000722644 0.001754455 0.000728176 10 6 -0.000143946 -0.000170736 -0.000355901 11 1 -0.000127781 -0.000012660 0.000044980 12 1 0.000289934 -0.000021005 0.000413568 13 6 0.000206214 0.000544560 0.000394364 14 1 -0.000097093 -0.000111804 -0.000238734 15 1 -0.000457328 0.000476813 0.000243886 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705378 RMS 0.001685894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472993 RMS 0.000852074 Search for a local minimum. Step number 3 out of a maximum of 96 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 DE= -4.68D-04 DEPred=-1.09D-03 R= 4.28D-01 Trust test= 4.28D-01 RLast= 6.18D-01 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00417 0.00773 0.01356 0.02935 0.03852 Eigenvalues --- 0.03874 0.04822 0.05034 0.05354 0.05831 Eigenvalues --- 0.06772 0.06810 0.07344 0.07464 0.08405 Eigenvalues --- 0.09428 0.09492 0.10446 0.11464 0.11852 Eigenvalues --- 0.11954 0.12246 0.12978 0.13062 0.14016 Eigenvalues --- 0.17823 0.19082 0.19789 0.20334 0.21211 Eigenvalues --- 0.21288 0.21449 0.22033 0.22517 0.27547 Eigenvalues --- 0.34240 0.34276 0.34521 0.34554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.88318670D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62177 -3.46979 3.84801 Iteration 1 RMS(Cart)= 0.10374531 RMS(Int)= 0.00928044 Iteration 2 RMS(Cart)= 0.01114249 RMS(Int)= 0.00313224 Iteration 3 RMS(Cart)= 0.00011192 RMS(Int)= 0.00313107 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00313107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21150 0.00086 0.01379 0.00064 0.01695 4.22844 R2 4.22032 0.00077 0.00794 -0.00219 0.00819 4.22851 R3 4.26672 -0.00032 -0.00095 -0.00611 -0.00706 4.25965 R4 4.25914 -0.00138 0.00817 -0.00186 0.00632 4.26546 R5 2.66821 0.00030 0.00104 -0.00081 0.00023 2.66845 R6 2.67319 0.00041 0.00006 0.00071 0.00077 2.67396 R7 3.58624 0.00074 0.01004 -0.00059 0.00774 3.59399 R8 2.68078 0.00044 -0.00066 -0.00083 -0.00150 2.67928 R9 2.66390 0.00012 0.00106 0.00177 0.00283 2.66673 R10 3.60378 0.00005 -0.00428 -0.00013 -0.00623 3.59755 R11 2.06406 0.00006 0.00046 -0.00008 0.00037 2.06444 R12 2.06919 -0.00013 0.00008 -0.00026 -0.00018 2.06901 R13 2.92469 -0.00098 -0.00585 0.00035 -0.00831 2.91638 R14 2.06493 -0.00019 -0.00046 0.00035 -0.00012 2.06481 R15 2.06877 0.00006 0.00025 -0.00036 -0.00011 2.06866 A1 1.51664 -0.00118 -0.00519 0.00075 -0.01081 1.50583 A2 1.53773 0.00016 -0.03054 0.01355 -0.02963 1.50809 A3 1.52056 -0.00037 0.00802 -0.00289 -0.00777 1.51278 A4 1.74535 0.00186 0.00987 0.00323 0.01323 1.75858 A5 2.09669 -0.00010 -0.00927 -0.00148 -0.01244 2.08425 A6 1.97872 0.00072 0.01499 -0.00020 0.01478 1.99351 A7 1.90090 0.00071 0.01083 0.00112 0.01737 1.91827 A8 1.80786 0.00027 0.01014 -0.00402 0.00638 1.81425 A9 1.87136 -0.00142 -0.04618 0.00756 -0.04027 1.83109 A10 1.77962 -0.00035 0.01916 -0.00303 0.01456 1.79418 A11 2.07028 0.00147 0.00269 -0.00178 0.00059 2.07088 A12 2.02540 -0.00152 -0.00463 0.00375 -0.00256 2.02284 A13 1.89711 0.00082 0.00780 -0.00101 0.01180 1.90891 A14 1.81267 -0.00029 -0.00231 -0.00245 -0.00436 1.80831 A15 1.78966 -0.00022 0.02413 -0.00141 0.02100 1.81066 A16 1.84273 -0.00030 -0.02917 0.00290 -0.02804 1.81469 A17 1.93917 0.00013 0.00120 0.00036 0.00288 1.94205 A18 1.87094 0.00048 -0.00719 -0.00198 -0.00961 1.86132 A19 1.88211 -0.00057 0.00782 0.00137 0.00781 1.88992 A20 1.89768 -0.00009 -0.00239 0.00070 -0.00189 1.89578 A21 1.94140 0.00013 0.00416 -0.00159 0.00242 1.94382 A22 1.93149 -0.00006 -0.00416 0.00114 -0.00208 1.92941 A23 1.86797 -0.00031 0.01296 0.00021 0.01154 1.87951 A24 1.94595 -0.00013 -0.00643 0.00229 -0.00278 1.94317 A25 1.87324 0.00068 -0.00032 -0.00410 -0.00478 1.86847 A26 1.94389 0.00036 -0.00092 -0.00008 -0.00130 1.94259 A27 1.93260 -0.00051 -0.00310 0.00164 -0.00024 1.93236 A28 1.89909 -0.00009 -0.00220 -0.00006 -0.00249 1.89660 A29 3.28308 0.00201 -0.02068 0.01678 -0.01641 3.26667 A30 3.26591 0.00149 0.01788 0.00034 0.00545 3.27136 A31 3.20005 0.00131 -0.09373 0.02978 -0.05932 3.14073 A32 3.56860 -0.00247 -0.23937 0.00547 -0.23627 3.33233 D1 -2.41010 0.00207 0.10870 -0.00367 0.10381 -2.30630 D2 1.72392 0.00105 0.08749 0.00372 0.09128 1.81520 D3 -0.24405 0.00065 0.04750 0.00684 0.05361 -0.19044 D4 1.16479 -0.00017 -0.14364 0.00445 -0.13879 1.02600 D5 -0.98437 -0.00118 -0.16485 0.01185 -0.15132 -1.13569 D6 -2.95233 -0.00159 -0.20485 0.01497 -0.18899 -3.14132 D7 1.85885 0.00031 0.01261 -0.00950 0.00404 1.86290 D8 -2.24657 -0.00022 0.00718 -0.01115 -0.00445 -2.25102 D9 -0.17397 -0.00099 -0.02762 -0.00571 -0.03355 -0.20752 D10 -1.17091 0.00209 -0.11088 0.02515 -0.08493 -1.25584 D11 1.00685 0.00155 -0.11631 0.02350 -0.09342 0.91343 D12 3.07945 0.00078 -0.15111 0.02894 -0.12252 2.95693 D13 0.71167 0.00010 -0.06101 -0.00729 -0.06690 0.64477 D14 2.84142 0.00026 -0.05760 -0.00586 -0.06260 2.77881 D15 -1.36360 0.00050 -0.06408 -0.00717 -0.07017 -1.43377 D16 3.00560 -0.00056 -0.09715 -0.00285 -0.09934 2.90626 D17 -1.14783 -0.00039 -0.09373 -0.00142 -0.09504 -1.24287 D18 0.93034 -0.00016 -0.10022 -0.00273 -0.10261 0.82773 D19 -1.38420 -0.00086 -0.09460 -0.00598 -0.10008 -1.48428 D20 0.74555 -0.00070 -0.09119 -0.00456 -0.09578 0.64977 D21 2.82372 -0.00046 -0.09767 -0.00587 -0.10335 2.72037 D22 2.79106 0.00119 0.00976 0.00254 0.01293 2.80399 D23 -1.42096 0.00145 0.00321 0.00239 0.00641 -1.41455 D24 0.65927 0.00133 -0.00148 0.00339 0.00288 0.66215 D25 0.58513 -0.00084 -0.01298 0.00599 -0.00705 0.57808 D26 2.65629 -0.00059 -0.01953 0.00584 -0.01356 2.64273 D27 -1.54666 -0.00070 -0.02422 0.00684 -0.01709 -1.56375 D28 -1.30798 -0.00034 -0.00888 0.00823 -0.00043 -1.30841 D29 0.76319 -0.00009 -0.01543 0.00808 -0.00694 0.75624 D30 2.84342 -0.00020 -0.02012 0.00908 -0.01047 2.83294 D31 -0.84039 -0.00031 0.03958 0.00210 0.04311 -0.79728 D32 -2.97143 -0.00017 0.03954 -0.00081 0.03975 -2.93168 D33 1.19603 0.00005 0.04506 -0.00181 0.04396 1.23999 D34 -2.97080 -0.00017 0.03011 0.00174 0.03277 -2.93803 D35 1.18134 -0.00003 0.03008 -0.00117 0.02941 1.21075 D36 -0.93438 0.00019 0.03560 -0.00217 0.03362 -0.90076 D37 1.20089 -0.00011 0.03317 0.00114 0.03496 1.23585 D38 -0.93015 0.00003 0.03313 -0.00177 0.03160 -0.89855 D39 -3.04588 0.00026 0.03865 -0.00276 0.03581 -3.01007 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.608209 0.001800 NO RMS Displacement 0.108803 0.001200 NO Predicted change in Energy=-6.112426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.001116 -0.006454 0.005111 2 15 0 0.012304 0.014300 2.242583 3 1 0 1.245636 0.003419 2.930149 4 1 0 -0.718667 -1.041690 2.836544 5 15 0 -1.472955 1.671437 0.142193 6 1 0 -1.043353 2.982255 -0.185526 7 1 0 -2.658227 1.513404 -0.607183 8 17 0 -0.154064 0.214346 -2.232786 9 17 0 1.142127 -1.947930 0.158864 10 6 0 -2.082654 1.831187 1.938572 11 1 0 -2.521100 2.814783 2.122300 12 1 0 -2.859037 1.071342 2.075017 13 6 0 -0.890033 1.562213 2.880397 14 1 0 -1.221520 1.431788 3.913350 15 1 0 -0.173736 2.389222 2.844062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.237595 0.000000 3 H 3.178801 1.412082 0.000000 4 H 3.099485 1.414999 2.226993 0.000000 5 P 2.237631 3.060022 4.236239 3.897376 0.000000 6 H 3.171693 3.977296 4.880611 5.042862 1.417816 7 H 3.123616 4.183325 5.480230 4.706342 1.411172 8 Cl 2.254111 4.482925 5.353461 5.253047 3.082711 9 Cl 2.257183 3.077130 3.390944 3.384346 4.465283 10 C 3.384862 2.789686 3.924471 3.304578 1.903742 11 H 4.336293 3.778268 4.769139 4.316399 2.515288 12 H 3.691426 3.064313 4.326667 3.102582 2.452988 13 C 3.394426 1.901856 2.644503 2.609905 2.801694 14 H 4.340243 2.514570 3.015590 2.744170 3.787121 15 H 3.718801 2.456959 2.777424 3.473927 3.082740 6 7 8 9 10 6 H 0.000000 7 H 2.223316 0.000000 8 Cl 3.555759 3.255913 0.000000 9 Cl 5.403855 5.197149 3.474987 0.000000 10 C 2.630000 2.629285 4.871741 5.277149 0.000000 11 H 2.745513 3.026957 5.597491 6.321214 1.092453 12 H 3.472514 2.725792 5.158341 5.366280 1.094875 13 C 3.382293 3.910512 5.338823 4.884416 1.543284 14 H 4.385941 4.744050 6.355833 5.577230 2.191077 15 H 3.207230 4.341756 5.523120 5.268081 2.185242 11 12 13 14 15 11 H 0.000000 12 H 1.776520 0.000000 13 C 2.191808 2.183247 0.000000 14 H 2.609491 2.488142 1.092652 0.000000 15 H 2.492420 3.088540 1.094690 1.777050 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 0.550328 0.006033 -0.082279 2 15 0 -1.102900 1.513820 -0.098095 3 1 0 -1.095019 2.541616 -1.066366 4 1 0 -1.273779 2.200756 1.127115 5 15 0 -1.059285 -1.541764 0.060779 6 1 0 -1.345409 -2.332546 -1.080710 7 1 0 -0.911126 -2.491475 1.093980 8 17 0 2.014770 -1.707476 -0.099941 9 17 0 1.950320 1.753933 0.200113 10 6 0 -2.718334 -0.693353 0.450635 11 1 0 -3.562632 -1.338818 0.197675 12 1 0 -2.730322 -0.508919 1.529798 13 6 0 -2.775678 0.638375 -0.327142 14 1 0 -3.602366 1.264152 0.017644 15 1 0 -2.898206 0.455559 -1.399481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409089 0.8325288 0.5138963 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.0833298797 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.004804 0.000495 0.014775 Ang= -1.78 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95663419 A.U. after 17 cycles NFock= 17 Conv=0.90D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000439848 0.000332571 0.001086733 2 15 -0.000255948 -0.000646747 0.000056055 3 1 0.000179648 0.000174766 -0.000227231 4 1 0.000154508 -0.000067153 0.000278646 5 15 -0.000585346 0.000157576 -0.000313456 6 1 -0.000112377 -0.000053018 -0.000172657 7 1 0.000101846 -0.000436589 0.000312671 8 17 0.000709820 0.000536262 -0.000794936 9 17 -0.000969130 -0.000248398 0.000007514 10 6 -0.000305239 0.000317002 -0.000261951 11 1 -0.000047119 0.000011053 -0.000034804 12 1 -0.000094605 0.000016234 0.000196398 13 6 0.000745164 -0.000215492 -0.000045367 14 1 0.000201717 -0.000151905 -0.000058511 15 1 -0.000162788 0.000273838 -0.000029103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086733 RMS 0.000380450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158128 RMS 0.000382698 Search for a local minimum. Step number 4 out of a maximum of 96 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= 1.82D-04 DEPred=-6.11D-06 R=-2.97D+01 Trust test=-2.97D+01 RLast= 5.32D-01 DXMaxT set to 1.50D-01 ITU= -1 0 1 0 Eigenvalues --- -0.00497 0.00472 0.01014 0.02009 0.02944 Eigenvalues --- 0.03596 0.03948 0.05009 0.05021 0.05775 Eigenvalues --- 0.06525 0.06709 0.07360 0.07475 0.07654 Eigenvalues --- 0.09520 0.09598 0.09666 0.10615 0.11144 Eigenvalues --- 0.11745 0.12207 0.12223 0.12679 0.13129 Eigenvalues --- 0.14721 0.19105 0.19295 0.20288 0.21162 Eigenvalues --- 0.21238 0.21414 0.21571 0.22461 0.27276 Eigenvalues --- 0.34230 0.34263 0.34515 0.34522 Use linear search instead of GDIIS. Linear search step of 0.158 exceeds DXMaxT= 0.150 but not scaled. RFO step: Lambda=-6.68476364D-03 EMin=-4.96617696D-03 Quartic linear search produced a step of -0.60717. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.11172048 RMS(Int)= 0.00889440 Iteration 2 RMS(Cart)= 0.01118725 RMS(Int)= 0.00162015 Iteration 3 RMS(Cart)= 0.00009520 RMS(Int)= 0.00161922 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00161922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22844 -0.00026 -0.01029 0.00520 -0.00633 4.22212 R2 4.22851 -0.00001 -0.00497 0.00579 -0.00043 4.22808 R3 4.25965 0.00079 0.00429 0.00641 0.01070 4.27035 R4 4.26546 -0.00027 -0.00383 -0.01779 -0.02162 4.24383 R5 2.66845 0.00005 -0.00014 0.00047 0.00033 2.66877 R6 2.67396 0.00008 -0.00047 0.00438 0.00391 2.67787 R7 3.59399 0.00001 -0.00470 0.00271 -0.00103 3.59295 R8 2.67928 -0.00005 0.00091 -0.00123 -0.00032 2.67896 R9 2.66673 -0.00020 -0.00172 0.00148 -0.00024 2.66649 R10 3.59755 0.00004 0.00378 -0.00140 0.00333 3.60088 R11 2.06444 0.00002 -0.00023 0.00026 0.00003 2.06447 R12 2.06901 0.00010 0.00011 0.00013 0.00024 2.06925 R13 2.91638 0.00078 0.00505 0.00308 0.00939 2.92578 R14 2.06481 -0.00009 0.00007 -0.00077 -0.00070 2.06412 R15 2.06866 0.00009 0.00007 0.00035 0.00041 2.06908 A1 1.50583 0.00037 0.00656 -0.00311 0.00678 1.51261 A2 1.50809 -0.00021 0.01799 0.01265 0.03701 1.54510 A3 1.51278 0.00017 0.00472 -0.00388 0.00749 1.52027 A4 1.75858 -0.00012 -0.00803 0.01992 0.01189 1.77047 A5 2.08425 -0.00038 0.00755 -0.01989 -0.01117 2.07307 A6 1.99351 0.00055 -0.00898 0.02886 0.02021 2.01372 A7 1.91827 -0.00035 -0.01055 -0.00165 -0.01443 1.90384 A8 1.81425 -0.00005 -0.00388 -0.00211 -0.00634 1.80791 A9 1.83109 0.00043 0.02445 -0.00112 0.02406 1.85516 A10 1.79418 -0.00018 -0.00884 -0.00409 -0.01159 1.78259 A11 2.07088 0.00017 -0.00036 0.01663 0.01670 2.08758 A12 2.02284 -0.00024 0.00155 -0.01597 -0.01342 2.00941 A13 1.90891 -0.00018 -0.00716 -0.00084 -0.01041 1.89850 A14 1.80831 0.00011 0.00265 -0.00319 -0.00090 1.80741 A15 1.81066 -0.00018 -0.01275 0.00022 -0.01126 1.79940 A16 1.81469 0.00035 0.01702 0.00333 0.02097 1.83566 A17 1.94205 -0.00007 -0.00175 0.00008 -0.00237 1.93967 A18 1.86132 0.00027 0.00584 0.00720 0.01323 1.87455 A19 1.88992 -0.00022 -0.00474 -0.00958 -0.01356 1.87636 A20 1.89578 -0.00008 0.00115 0.00045 0.00171 1.89749 A21 1.94382 0.00020 -0.00147 0.00005 -0.00134 1.94248 A22 1.92941 -0.00010 0.00127 0.00216 0.00291 1.93232 A23 1.87951 0.00012 -0.00701 -0.00210 -0.00823 1.87128 A24 1.94317 -0.00032 0.00169 -0.00565 -0.00465 1.93853 A25 1.86847 0.00030 0.00290 0.00923 0.01228 1.88075 A26 1.94259 0.00004 0.00079 0.00313 0.00402 1.94662 A27 1.93236 -0.00015 0.00015 -0.00369 -0.00415 1.92821 A28 1.89660 0.00002 0.00151 -0.00077 0.00090 1.89750 A29 3.26667 -0.00033 0.00996 0.03257 0.04890 3.31557 A30 3.27136 0.00005 -0.00331 0.01604 0.01938 3.29074 A31 3.14073 0.00101 0.03602 0.13215 0.16517 3.30590 A32 3.33233 0.00114 0.14346 -0.00005 0.14348 3.47581 D1 -2.30630 -0.00027 -0.06303 0.02686 -0.03539 -2.34169 D2 1.81520 -0.00039 -0.05542 0.01996 -0.03546 1.77973 D3 -0.19044 -0.00027 -0.03255 0.00864 -0.02340 -0.21383 D4 1.02600 0.00100 0.08427 0.04381 0.12752 1.15352 D5 -1.13569 0.00088 0.09188 0.03691 0.12745 -1.00824 D6 -3.14132 0.00100 0.11475 0.02558 0.13952 -3.00181 D7 1.86290 -0.00018 -0.00245 -0.00769 -0.01048 1.85242 D8 -2.25102 -0.00008 0.00270 -0.01232 -0.00924 -2.26026 D9 -0.20752 0.00009 0.02037 -0.01892 0.00155 -0.20597 D10 -1.25584 0.00090 0.05157 0.12826 0.17899 -1.07685 D11 0.91343 0.00099 0.05672 0.12363 0.18022 1.09365 D12 2.95693 0.00116 0.07439 0.11703 0.19101 -3.13524 D13 0.64477 0.00039 0.04062 0.00645 0.04640 0.69117 D14 2.77881 0.00032 0.03801 0.00542 0.04311 2.82193 D15 -1.43377 0.00034 0.04261 0.00696 0.04911 -1.38466 D16 2.90626 -0.00001 0.06032 -0.02013 0.03961 2.94588 D17 -1.24287 -0.00008 0.05771 -0.02117 0.03633 -1.20655 D18 0.82773 -0.00006 0.06230 -0.01963 0.04232 0.87005 D19 -1.48428 0.00001 0.06077 -0.02425 0.03629 -1.44798 D20 0.64977 -0.00006 0.05816 -0.02529 0.03301 0.68278 D21 2.72037 -0.00003 0.06275 -0.02375 0.03900 2.75937 D22 2.80399 0.00002 -0.00785 0.01998 0.01180 2.81579 D23 -1.41455 0.00004 -0.00389 0.02491 0.02058 -1.39397 D24 0.66215 -0.00004 -0.00175 0.02633 0.02396 0.68611 D25 0.57808 0.00002 0.00428 0.00024 0.00466 0.58274 D26 2.64273 0.00005 0.00823 0.00517 0.01344 2.65617 D27 -1.56375 -0.00003 0.01038 0.00660 0.01682 -1.54694 D28 -1.30841 -0.00015 0.00026 0.00250 0.00255 -1.30586 D29 0.75624 -0.00012 0.00422 0.00742 0.01133 0.76757 D30 2.83294 -0.00021 0.00636 0.00885 0.01470 2.84765 D31 -0.79728 -0.00035 -0.02618 -0.01919 -0.04604 -0.84331 D32 -2.93168 -0.00006 -0.02413 -0.01273 -0.03733 -2.96901 D33 1.23999 0.00000 -0.02669 -0.01136 -0.03835 1.20164 D34 -2.93803 -0.00024 -0.01990 -0.01284 -0.03321 -2.97124 D35 1.21075 0.00005 -0.01786 -0.00638 -0.02451 1.18624 D36 -0.90076 0.00011 -0.02041 -0.00501 -0.02553 -0.92629 D37 1.23585 -0.00021 -0.02123 -0.01491 -0.03646 1.19940 D38 -0.89855 0.00009 -0.01918 -0.00845 -0.02775 -0.92630 D39 -3.01007 0.00015 -0.02174 -0.00708 -0.02877 -3.03884 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.575438 0.001800 NO RMS Displacement 0.114343 0.001200 NO Predicted change in Energy=-1.426599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.002032 -0.014121 0.020770 2 15 0 0.033021 0.029413 2.254319 3 1 0 1.280839 0.006345 2.915287 4 1 0 -0.701284 -1.000351 2.893429 5 15 0 -1.508955 1.635227 0.142425 6 1 0 -1.126798 2.959126 -0.190694 7 1 0 -2.683792 1.430385 -0.611796 8 17 0 0.150444 0.442849 -2.187056 9 17 0 0.848615 -2.090788 0.105618 10 6 0 -2.096975 1.796821 1.947714 11 1 0 -2.564999 2.768072 2.124108 12 1 0 -2.840304 1.011797 2.121565 13 6 0 -0.862401 1.593627 2.859651 14 1 0 -1.150273 1.499989 3.909148 15 1 0 -0.169269 2.435228 2.759161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234247 0.000000 3 H 3.166134 1.412254 0.000000 4 H 3.116693 1.417067 2.223224 0.000000 5 P 2.237402 3.068619 4.257343 3.894436 0.000000 6 H 3.185909 3.988294 4.915562 5.036898 1.417646 7 H 3.111041 4.190275 5.494225 4.703767 1.411047 8 Cl 2.259772 4.462121 5.244257 5.349729 3.098686 9 Cl 2.245740 3.126877 3.532567 3.370925 4.409386 10 C 3.373635 2.784712 3.943556 3.265962 1.905505 11 H 4.328213 3.777157 4.800372 4.273909 2.515081 12 H 3.677177 3.039522 4.315640 3.036432 2.465391 13 C 3.374068 1.901309 2.667590 2.599196 2.793399 14 H 4.327871 2.510227 3.021430 2.735869 3.786178 15 H 3.677779 2.466523 2.833136 3.479120 3.046648 6 7 8 9 10 6 H 0.000000 7 H 2.222298 0.000000 8 Cl 3.456654 3.389626 0.000000 9 Cl 5.430625 5.038972 3.487566 0.000000 10 C 2.620112 2.651362 4.896985 5.213763 0.000000 11 H 2.731892 3.047735 5.600574 6.271809 1.092469 12 H 3.474872 2.769653 5.275651 5.224768 1.095000 13 C 3.352477 3.923654 5.274410 4.907871 1.548254 14 H 4.351820 4.774460 6.322430 5.599650 2.198085 15 H 3.145310 4.323874 5.341990 5.344362 2.186792 11 12 13 14 15 11 H 0.000000 12 H 1.777724 0.000000 13 C 2.195264 2.189839 0.000000 14 H 2.606885 2.507985 1.092283 0.000000 15 H 2.500720 3.093075 1.094908 1.777502 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 0.548918 0.022140 -0.068495 2 15 0 -1.121701 1.491507 -0.273080 3 1 0 -1.085888 2.417671 -1.338632 4 1 0 -1.360374 2.302010 0.864549 5 15 0 -1.029835 -1.530073 0.254210 6 1 0 -1.318754 -2.460035 -0.776040 7 1 0 -0.846489 -2.343712 1.392379 8 17 0 2.015232 -1.681738 -0.299337 9 17 0 1.927051 1.738667 0.376064 10 6 0 -2.701151 -0.657093 0.529090 11 1 0 -3.535507 -1.342878 0.364661 12 1 0 -2.725729 -0.316886 1.569610 13 6 0 -2.763062 0.546908 -0.442320 14 1 0 -3.613935 1.195717 -0.222905 15 1 0 -2.843512 0.199996 -1.477696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342967 0.8234361 0.5228456 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.2994972702 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.001978 0.000701 0.010346 Ang= 1.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006663 0.000226 -0.004393 Ang= 0.91 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95808777 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000600388 -0.000957249 -0.002136481 2 15 -0.001831991 -0.001305203 -0.000649969 3 1 0.000345143 0.001005563 -0.000568005 4 1 0.000626036 0.000133410 0.000695372 5 15 0.001397221 0.000481234 0.000971351 6 1 -0.000525639 0.000122754 -0.000630495 7 1 -0.000233506 -0.000603642 0.000419224 8 17 0.000917171 0.000842437 0.001402074 9 17 -0.000415558 0.000077561 0.000395479 10 6 0.000285369 0.000166587 -0.000102022 11 1 -0.000006081 -0.000068176 0.000174297 12 1 0.000356627 -0.000063962 -0.000006117 13 6 -0.000021619 0.000334976 -0.000002560 14 1 -0.000427535 0.000093998 -0.000007647 15 1 0.000134752 -0.000260286 0.000045498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136481 RMS 0.000708845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517777 RMS 0.000457755 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 DE= -1.27D-03 DEPred=-1.43D-03 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.5227D-01 8.8090D-01 Trust test= 8.92D-01 RLast= 2.94D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00504 0.01110 0.02166 0.03212 Eigenvalues --- 0.03674 0.04023 0.05026 0.05076 0.05891 Eigenvalues --- 0.06583 0.06727 0.07325 0.07394 0.07769 Eigenvalues --- 0.09465 0.09510 0.09712 0.10711 0.11162 Eigenvalues --- 0.11851 0.12210 0.12611 0.13111 0.13967 Eigenvalues --- 0.15002 0.19067 0.19259 0.20273 0.21170 Eigenvalues --- 0.21301 0.21420 0.21606 0.22604 0.27577 Eigenvalues --- 0.34253 0.34288 0.34521 0.34551 RFO step: Lambda=-3.14910171D-03 EMin= 4.13935871D-04 Quartic linear search produced a step of 0.75503. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.09574828 RMS(Int)= 0.01996967 Iteration 2 RMS(Cart)= 0.03483569 RMS(Int)= 0.00130681 Iteration 3 RMS(Cart)= 0.00120990 RMS(Int)= 0.00048493 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00048493 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22212 -0.00028 0.00802 -0.00346 0.00477 4.22689 R2 4.22808 -0.00030 0.00585 -0.00040 0.00524 4.23332 R3 4.27035 -0.00114 0.00274 -0.00024 0.00251 4.27286 R4 4.24383 -0.00021 -0.01156 -0.02621 -0.03777 4.20606 R5 2.66877 0.00002 0.00042 0.00035 0.00077 2.66955 R6 2.67787 -0.00011 0.00353 0.00521 0.00874 2.68661 R7 3.59295 0.00001 0.00507 0.00281 0.00813 3.60108 R8 2.67896 0.00012 -0.00137 -0.00135 -0.00272 2.67624 R9 2.66649 0.00006 0.00195 0.00186 0.00382 2.67031 R10 3.60088 -0.00014 -0.00219 0.00050 -0.00195 3.59894 R11 2.06447 -0.00003 0.00030 0.00016 0.00046 2.06493 R12 2.06925 -0.00021 0.00004 -0.00042 -0.00037 2.06888 R13 2.92578 -0.00067 0.00082 0.00737 0.00819 2.93397 R14 2.06412 0.00009 -0.00062 -0.00063 -0.00124 2.06287 R15 2.06908 -0.00011 0.00023 0.00009 0.00032 2.06939 A1 1.51261 -0.00047 -0.00304 0.00467 0.00173 1.51434 A2 1.54510 -0.00002 0.00557 0.03990 0.04576 1.59086 A3 1.52027 0.00027 -0.00021 0.01381 0.01314 1.53341 A4 1.77047 0.00070 0.01897 0.03106 0.04979 1.82026 A5 2.07307 -0.00063 -0.01783 -0.03268 -0.05097 2.02210 A6 2.01372 0.00077 0.02642 0.04868 0.07540 2.08912 A7 1.90384 0.00034 0.00222 -0.01087 -0.00946 1.89438 A8 1.80791 0.00013 0.00003 -0.00421 -0.00342 1.80449 A9 1.85516 -0.00036 -0.01224 0.00739 -0.00623 1.84893 A10 1.78259 -0.00029 0.00224 -0.00675 -0.00562 1.77697 A11 2.08758 0.00044 0.01306 0.02624 0.03928 2.12686 A12 2.00941 -0.00053 -0.01207 -0.02274 -0.03444 1.97498 A13 1.89850 0.00034 0.00105 -0.00757 -0.00740 1.89109 A14 1.80741 0.00003 -0.00397 -0.00337 -0.00711 1.80031 A15 1.79940 -0.00029 0.00735 -0.00429 0.00291 1.80230 A16 1.83566 -0.00002 -0.00533 0.01303 0.00744 1.84310 A17 1.93967 0.00005 0.00038 -0.00089 -0.00060 1.93907 A18 1.87455 0.00019 0.00273 0.01222 0.01508 1.88963 A19 1.87636 -0.00020 -0.00434 -0.01287 -0.01745 1.85891 A20 1.89749 0.00003 -0.00014 0.00201 0.00179 1.89928 A21 1.94248 0.00001 0.00082 -0.00165 -0.00067 1.94182 A22 1.93232 -0.00008 0.00062 0.00161 0.00222 1.93454 A23 1.87128 -0.00030 0.00250 -0.00473 -0.00245 1.86883 A24 1.93853 0.00018 -0.00560 -0.00611 -0.01168 1.92685 A25 1.88075 0.00004 0.00567 0.01127 0.01708 1.89783 A26 1.94662 0.00001 0.00206 0.00327 0.00526 1.95188 A27 1.92821 0.00007 -0.00331 -0.00446 -0.00764 1.92058 A28 1.89750 0.00000 -0.00120 0.00094 -0.00025 1.89725 A29 3.31557 0.00068 0.02453 0.07096 0.09556 3.41113 A30 3.29074 0.00097 0.01875 0.04487 0.06293 3.35367 A31 3.30590 0.00122 0.07992 0.20218 0.28247 3.58836 A32 3.47581 0.00001 -0.07006 0.06845 -0.00409 3.47172 D1 -2.34169 0.00054 0.05166 0.01902 0.06921 -2.27248 D2 1.77973 0.00018 0.04214 0.00827 0.05042 1.83015 D3 -0.21383 -0.00013 0.02281 -0.00476 0.01776 -0.19607 D4 1.15352 0.00083 -0.00851 0.11161 0.10314 1.25667 D5 -1.00824 0.00047 -0.01802 0.10087 0.08436 -0.92388 D6 -3.00181 0.00016 -0.03735 0.08783 0.05170 -2.95010 D7 1.85242 0.00014 -0.00486 -0.00577 -0.01036 1.84206 D8 -2.26026 0.00007 -0.01034 -0.00867 -0.01911 -2.27937 D9 -0.20597 -0.00006 -0.02416 -0.01179 -0.03575 -0.24171 D10 -1.07685 0.00152 0.07102 0.21602 0.28699 -0.78987 D11 1.09365 0.00144 0.06554 0.21312 0.27824 1.37189 D12 -3.13524 0.00132 0.05172 0.21000 0.26160 -2.87364 D13 0.69117 0.00037 -0.01548 0.02541 0.01002 0.70119 D14 2.82193 0.00029 -0.01472 0.02266 0.00789 2.82982 D15 -1.38466 0.00042 -0.01590 0.02722 0.01125 -1.37341 D16 2.94588 -0.00044 -0.04509 -0.01743 -0.06233 2.88355 D17 -1.20655 -0.00052 -0.04433 -0.02018 -0.06446 -1.27100 D18 0.87005 -0.00039 -0.04552 -0.01562 -0.06109 0.80896 D19 -1.44798 -0.00052 -0.04816 -0.02220 -0.07012 -1.51811 D20 0.68278 -0.00060 -0.04740 -0.02495 -0.07225 0.61052 D21 2.75937 -0.00047 -0.04859 -0.02039 -0.06889 2.69048 D22 2.81579 0.00026 0.01867 0.01706 0.03554 2.85133 D23 -1.39397 0.00044 0.02038 0.02648 0.04675 -1.34722 D24 0.68611 0.00035 0.02027 0.02805 0.04793 0.73404 D25 0.58274 -0.00028 -0.00180 -0.00744 -0.00923 0.57351 D26 2.65617 -0.00009 -0.00009 0.00198 0.00198 2.65815 D27 -1.54694 -0.00019 -0.00021 0.00355 0.00316 -1.54377 D28 -1.30586 -0.00020 0.00160 -0.00657 -0.00505 -1.31091 D29 0.76757 -0.00002 0.00331 0.00286 0.00616 0.77373 D30 2.84765 -0.00011 0.00319 0.00442 0.00734 2.85499 D31 -0.84331 -0.00014 -0.00221 -0.03483 -0.03713 -0.88045 D32 -2.96901 -0.00017 0.00182 -0.02617 -0.02429 -2.99331 D33 1.20164 -0.00023 0.00423 -0.02650 -0.02227 1.17937 D34 -2.97124 -0.00008 -0.00033 -0.02428 -0.02474 -2.99598 D35 1.18624 -0.00011 0.00370 -0.01561 -0.01190 1.17435 D36 -0.92629 -0.00017 0.00611 -0.01595 -0.00987 -0.93616 D37 1.19940 -0.00007 -0.00113 -0.02681 -0.02808 1.17132 D38 -0.92630 -0.00011 0.00290 -0.01814 -0.01524 -0.94154 D39 -3.03884 -0.00016 0.00531 -0.01848 -0.01321 -3.05205 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.677994 0.001800 NO RMS Displacement 0.125052 0.001200 NO Predicted change in Energy=-2.089564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.094495 -0.092908 0.017947 2 15 0 0.018730 0.009545 2.249502 3 1 0 1.319401 0.051813 2.799123 4 1 0 -0.638328 -0.977284 3.034136 5 15 0 -1.552697 1.603250 0.140755 6 1 0 -1.193627 2.925255 -0.218422 7 1 0 -2.732275 1.376999 -0.603666 8 17 0 0.509223 0.685099 -2.017439 9 17 0 0.618184 -2.201417 0.033825 10 6 0 -2.115743 1.780033 1.951487 11 1 0 -2.586416 2.750962 2.124088 12 1 0 -2.845179 0.991398 2.162604 13 6 0 -0.845604 1.606524 2.827374 14 1 0 -1.090240 1.543878 3.889388 15 1 0 -0.165096 2.450475 2.672947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.236773 0.000000 3 H 3.123297 1.412663 0.000000 4 H 3.189870 1.421692 2.224180 0.000000 5 P 2.240175 3.075076 4.209849 3.983325 0.000000 6 H 3.220757 4.007721 4.865960 5.110509 1.416206 7 H 3.083004 4.192676 5.454464 4.812574 1.413066 8 Cl 2.261099 4.347844 4.925111 5.440479 3.122870 9 Cl 2.225752 3.186994 3.635331 3.475513 4.381740 10 C 3.366293 2.789160 3.937696 3.310239 1.904475 11 H 4.328175 3.783897 4.795465 4.303841 2.513848 12 H 3.652606 3.028788 4.316446 3.083094 2.476438 13 C 3.368250 1.905610 2.665553 2.600342 2.778113 14 H 4.319563 2.504639 3.036660 2.700359 3.777518 15 H 3.677337 2.484197 2.823692 3.479072 3.009190 6 7 8 9 10 6 H 0.000000 7 H 2.216517 0.000000 8 Cl 3.339830 3.603442 0.000000 9 Cl 5.443258 4.943383 3.542814 0.000000 10 C 2.621132 2.659202 4.882797 5.196511 0.000000 11 H 2.730859 3.057726 5.568036 6.258172 1.092715 12 H 3.483778 2.795297 5.368295 5.169202 1.094802 13 C 3.337221 3.922275 5.114371 4.944391 1.552590 14 H 4.335089 4.786613 6.179514 5.640152 2.205196 15 H 3.105367 4.298715 5.056776 5.405423 2.185182 11 12 13 14 15 11 H 0.000000 12 H 1.778905 0.000000 13 C 2.198812 2.195130 0.000000 14 H 2.609957 2.523257 1.091625 0.000000 15 H 2.500865 3.093897 1.095076 1.776946 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 0.563592 0.010031 0.047631 2 15 0 -1.036445 1.493495 -0.444680 3 1 0 -0.877775 2.188959 -1.664011 4 1 0 -1.351618 2.523498 0.483204 5 15 0 -1.088545 -1.450903 0.440699 6 1 0 -1.390838 -2.498484 -0.463089 7 1 0 -0.954714 -2.121687 1.677184 8 17 0 1.862196 -1.745773 -0.538329 9 17 0 2.011243 1.645838 0.474732 10 6 0 -2.726853 -0.486676 0.555749 11 1 0 -3.584935 -1.155422 0.453272 12 1 0 -2.771773 -0.002210 1.536497 13 6 0 -2.697674 0.569938 -0.581463 14 1 0 -3.530494 1.271541 -0.505249 15 1 0 -2.744883 0.073409 -1.556359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125178 0.8131676 0.5377894 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.3847063694 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.010382 0.000157 0.022924 Ang= 2.88 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95863411 A.U. after 19 cycles NFock= 19 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005018127 0.008876054 -0.002102545 2 15 -0.004457743 -0.002017124 -0.000309984 3 1 0.000266391 0.000376876 -0.000506540 4 1 0.001788922 0.000114970 0.000127806 5 15 -0.001370301 -0.002083748 0.000540495 6 1 0.000595882 -0.000270539 -0.000394138 7 1 -0.000922017 0.000183750 0.000624269 8 17 -0.001053602 -0.003163648 0.001416123 9 17 -0.000319691 -0.002105006 -0.000026081 10 6 0.001553241 0.000834866 0.001292102 11 1 0.000078376 -0.000180198 0.000332495 12 1 0.000392117 -0.000102239 -0.000655978 13 6 -0.001591524 0.000376556 -0.000579309 14 1 -0.001032938 0.000543525 0.000347258 15 1 0.001054759 -0.001384094 -0.000105972 ------------------------------------------------------------------- Cartesian Forces: Max 0.008876054 RMS 0.001973182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100524 RMS 0.001031962 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.46D-04 DEPred=-2.09D-03 R= 2.61D-01 Trust test= 2.61D-01 RLast= 6.38D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00862 0.01042 0.02011 0.03387 Eigenvalues --- 0.03831 0.04159 0.05034 0.05095 0.05973 Eigenvalues --- 0.06505 0.06723 0.07226 0.07262 0.07599 Eigenvalues --- 0.09351 0.09430 0.09518 0.10504 0.11204 Eigenvalues --- 0.11825 0.12180 0.12481 0.13118 0.14022 Eigenvalues --- 0.14833 0.19010 0.19162 0.20241 0.21154 Eigenvalues --- 0.21307 0.21415 0.21602 0.22686 0.27594 Eigenvalues --- 0.34251 0.34291 0.34521 0.34560 RFO step: Lambda=-5.08119648D-04 EMin= 4.83524711D-03 Quartic linear search produced a step of -0.33338. Iteration 1 RMS(Cart)= 0.02780274 RMS(Int)= 0.00104980 Iteration 2 RMS(Cart)= 0.00096626 RMS(Int)= 0.00044017 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00044017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22689 -0.00029 -0.00159 -0.00101 -0.00231 4.22458 R2 4.23332 -0.00033 -0.00175 0.00279 0.00142 4.23473 R3 4.27286 -0.00265 -0.00084 -0.00411 -0.00495 4.26791 R4 4.20606 0.00190 0.01259 0.00220 0.01480 4.22086 R5 2.66955 0.00005 -0.00026 0.00087 0.00061 2.67015 R6 2.68661 -0.00082 -0.00291 -0.00046 -0.00337 2.68324 R7 3.60108 -0.00018 -0.00271 0.00147 -0.00154 3.59954 R8 2.67624 0.00001 0.00091 -0.00041 0.00049 2.67673 R9 2.67031 0.00040 -0.00127 0.00087 -0.00040 2.66990 R10 3.59894 0.00002 0.00065 0.00109 0.00152 3.60046 R11 2.06493 -0.00014 -0.00015 -0.00005 -0.00020 2.06473 R12 2.06888 -0.00032 0.00012 -0.00019 -0.00006 2.06881 R13 2.93397 -0.00203 -0.00273 0.00007 -0.00299 2.93098 R14 2.06287 0.00054 0.00041 0.00033 0.00074 2.06361 R15 2.06939 -0.00040 -0.00011 -0.00026 -0.00037 2.06902 A1 1.51434 -0.00055 -0.00058 0.00333 0.00172 1.51606 A2 1.59086 -0.00092 -0.01526 -0.00118 -0.01813 1.57273 A3 1.53341 0.00310 -0.00438 0.01911 0.01314 1.54655 A4 1.82026 -0.00190 -0.01660 0.00038 -0.01617 1.80410 A5 2.02210 -0.00073 0.01699 -0.01945 -0.00260 2.01950 A6 2.08912 0.00038 -0.02514 0.02546 0.00018 2.08930 A7 1.89438 0.00051 0.00315 -0.00417 -0.00030 1.89408 A8 1.80449 -0.00028 0.00114 -0.00248 -0.00145 1.80303 A9 1.84893 -0.00028 0.00208 -0.00747 -0.00513 1.84379 A10 1.77697 0.00046 0.00188 0.00816 0.01005 1.78702 A11 2.12686 -0.00138 -0.01310 0.00166 -0.01147 2.11540 A12 1.97498 0.00126 0.01148 -0.00233 0.00887 1.98384 A13 1.89109 0.00037 0.00247 -0.00039 0.00274 1.89383 A14 1.80031 0.00019 0.00237 0.00082 0.00321 1.80352 A15 1.80230 0.00059 -0.00097 0.00536 0.00420 1.80650 A16 1.84310 -0.00116 -0.00248 -0.00569 -0.00819 1.83491 A17 1.93907 0.00001 0.00020 0.00281 0.00323 1.94230 A18 1.88963 -0.00056 -0.00503 -0.00391 -0.00900 1.88063 A19 1.85891 0.00066 0.00582 0.00310 0.00863 1.86754 A20 1.89928 0.00022 -0.00060 -0.00049 -0.00111 1.89817 A21 1.94182 0.00001 0.00022 0.00277 0.00291 1.94472 A22 1.93454 -0.00036 -0.00074 -0.00444 -0.00497 1.92957 A23 1.86883 -0.00038 0.00082 0.00140 0.00195 1.87078 A24 1.92685 0.00098 0.00389 0.00003 0.00416 1.93101 A25 1.89783 -0.00111 -0.00569 -0.00212 -0.00790 1.88993 A26 1.95188 -0.00060 -0.00175 -0.00380 -0.00555 1.94632 A27 1.92058 0.00101 0.00255 0.00344 0.00615 1.92673 A28 1.89725 0.00008 0.00008 0.00108 0.00111 1.89836 A29 3.41113 -0.00282 -0.03186 -0.00080 -0.03429 3.37683 A30 3.35367 0.00120 -0.02098 0.01950 -0.00303 3.35065 A31 3.58836 -0.00263 -0.09417 0.01174 -0.08155 3.50682 A32 3.47172 0.00147 0.00136 0.03037 0.03303 3.50475 D1 -2.27248 -0.00075 -0.02307 0.01031 -0.01257 -2.28506 D2 1.83015 0.00005 -0.01681 0.00900 -0.00787 1.82228 D3 -0.19607 -0.00121 -0.00592 -0.01508 -0.02107 -0.21714 D4 1.25667 0.00109 -0.03439 0.04671 0.01252 1.26918 D5 -0.92388 0.00189 -0.02812 0.04540 0.01722 -0.90666 D6 -2.95010 0.00063 -0.01724 0.02132 0.00402 -2.94609 D7 1.84206 0.00179 0.00345 0.02552 0.02895 1.87101 D8 -2.27937 0.00208 0.00637 0.02588 0.03219 -2.24718 D9 -0.24171 0.00164 0.01192 0.01722 0.02905 -0.21266 D10 -0.78987 -0.00145 -0.09568 0.03925 -0.05622 -0.84609 D11 1.37189 -0.00115 -0.09276 0.03961 -0.05298 1.31891 D12 -2.87364 -0.00160 -0.08721 0.03095 -0.05612 -2.92976 D13 0.70119 0.00063 -0.00334 0.01011 0.00693 0.70812 D14 2.82982 0.00024 -0.00263 0.00637 0.00386 2.83367 D15 -1.37341 0.00024 -0.00375 0.00640 0.00282 -1.37059 D16 2.88355 -0.00013 0.02078 -0.02034 0.00052 2.88408 D17 -1.27100 -0.00051 0.02149 -0.02408 -0.00255 -1.27355 D18 0.80896 -0.00051 0.02037 -0.02405 -0.00359 0.80537 D19 -1.51811 -0.00035 0.02338 -0.02237 0.00100 -1.51711 D20 0.61052 -0.00073 0.02409 -0.02610 -0.00208 0.60845 D21 2.69048 -0.00073 0.02297 -0.02607 -0.00312 2.68736 D22 2.85133 -0.00083 -0.01185 -0.00857 -0.02028 2.83104 D23 -1.34722 -0.00091 -0.01558 -0.00996 -0.02538 -1.37260 D24 0.73404 -0.00126 -0.01598 -0.01554 -0.03129 0.70275 D25 0.57351 0.00024 0.00308 -0.01377 -0.01072 0.56279 D26 2.65815 0.00016 -0.00066 -0.01516 -0.01581 2.64233 D27 -1.54377 -0.00019 -0.00105 -0.02074 -0.02172 -1.56550 D28 -1.31091 0.00020 0.00168 -0.01473 -0.01298 -1.32389 D29 0.77373 0.00013 -0.00205 -0.01611 -0.01807 0.75565 D30 2.85499 -0.00023 -0.00245 -0.02170 -0.02398 2.83101 D31 -0.88045 0.00068 0.01238 0.00137 0.01403 -0.86642 D32 -2.99331 0.00008 0.00810 0.00269 0.01096 -2.98234 D33 1.17937 -0.00032 0.00742 0.00150 0.00906 1.18843 D34 -2.99598 0.00025 0.00825 -0.00564 0.00279 -2.99319 D35 1.17435 -0.00035 0.00397 -0.00432 -0.00028 1.17407 D36 -0.93616 -0.00075 0.00329 -0.00551 -0.00218 -0.93834 D37 1.17132 0.00021 0.00936 -0.00386 0.00564 1.17696 D38 -0.94154 -0.00039 0.00508 -0.00254 0.00257 -0.93897 D39 -3.05205 -0.00079 0.00440 -0.00372 0.00066 -3.05139 Item Value Threshold Converged? Maximum Force 0.003101 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.109254 0.001800 NO RMS Displacement 0.027628 0.001200 NO Predicted change in Energy=-6.528388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.055751 -0.056224 0.017881 2 15 0 0.017760 0.010452 2.251229 3 1 0 1.310153 0.049384 2.821081 4 1 0 -0.642664 -0.993691 3.007320 5 15 0 -1.545527 1.613342 0.139784 6 1 0 -1.197398 2.935887 -0.229079 7 1 0 -2.729323 1.371699 -0.592601 8 17 0 0.456805 0.627284 -2.072774 9 17 0 0.643839 -2.177113 0.053838 10 6 0 -2.108765 1.790299 1.951286 11 1 0 -2.578946 2.760701 2.127474 12 1 0 -2.841991 1.002346 2.151357 13 6 0 -0.850381 1.601126 2.838030 14 1 0 -1.112834 1.528679 3.895561 15 1 0 -0.159140 2.439449 2.703259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.235552 0.000000 3 H 3.120061 1.412985 0.000000 4 H 3.187484 1.419907 2.221752 0.000000 5 P 2.240925 3.077551 4.217846 3.979264 0.000000 6 H 3.212020 4.023270 4.891134 5.120897 1.416467 7 H 3.091867 4.181725 5.451524 4.786298 1.412852 8 Cl 2.258480 4.389788 5.001199 5.444606 3.142778 9 Cl 2.233582 3.163217 3.613709 3.432001 4.378157 10 C 3.370841 2.789252 3.933997 3.318925 1.905279 11 H 4.330354 3.784451 4.791391 4.314948 2.517002 12 H 3.665436 3.028532 4.312420 3.090935 2.469931 13 C 3.366227 1.904796 2.660094 2.608616 2.786379 14 H 4.320387 2.507406 3.035406 2.715213 3.781567 15 H 3.667468 2.477024 2.808045 3.480330 3.029179 6 7 8 9 10 6 H 0.000000 7 H 2.219375 0.000000 8 Cl 3.386037 3.591166 0.000000 9 Cl 5.441779 4.938641 3.524500 0.000000 10 C 2.626205 2.651731 4.912007 5.188207 0.000000 11 H 2.737281 3.057899 5.604403 6.250465 1.092608 12 H 3.479905 2.770996 5.372709 5.163289 1.094769 13 C 3.362910 3.918200 5.174273 4.925394 1.551010 14 H 4.358904 4.772973 6.236770 5.619398 2.200120 15 H 3.150085 4.313771 5.145271 5.383015 2.188126 11 12 13 14 15 11 H 0.000000 12 H 1.778083 0.000000 13 C 2.199418 2.190107 0.000000 14 H 2.606433 2.511824 1.092017 0.000000 15 H 2.508025 3.093146 1.094881 1.777813 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 0.557734 0.012313 0.003357 2 15 0 -1.073515 1.484714 -0.407444 3 1 0 -0.947879 2.219678 -1.607681 4 1 0 -1.380421 2.481825 0.555735 5 15 0 -1.061718 -1.482011 0.410922 6 1 0 -1.341212 -2.528532 -0.501797 7 1 0 -0.914454 -2.155755 1.644022 8 17 0 1.942789 -1.703750 -0.483965 9 17 0 1.957503 1.687931 0.474360 10 6 0 -2.720514 -0.554508 0.545917 11 1 0 -3.566609 -1.236214 0.431064 12 1 0 -2.768132 -0.098693 1.540144 13 6 0 -2.719974 0.538287 -0.554732 14 1 0 -3.566547 1.219073 -0.443612 15 1 0 -2.764844 0.079543 -1.547861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184876 0.8129758 0.5336280 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.8570361663 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.02D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.002565 0.001281 -0.011865 Ang= -1.40 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95933165 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001089139 0.003606460 -0.002408233 2 15 -0.002364201 -0.000514196 -0.000319033 3 1 0.000163641 0.000527648 -0.000499241 4 1 0.001160025 0.000100344 -0.000037616 5 15 0.000459726 -0.001044480 0.000579494 6 1 -0.000070250 0.000170672 -0.000462107 7 1 -0.000387872 -0.000046468 0.000255714 8 17 -0.000515470 -0.001501589 0.002590686 9 17 0.000043786 -0.000929805 -0.000127844 10 6 0.001327931 0.000042457 0.000661776 11 1 0.000260438 -0.000080165 0.000123552 12 1 0.000101713 -0.000057671 -0.000447122 13 6 -0.001328147 0.000141031 -0.000024213 14 1 -0.000538958 0.000454514 0.000250414 15 1 0.000598498 -0.000868751 -0.000136228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606460 RMS 0.001011711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002971335 RMS 0.000523309 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -6.98D-04 DEPred=-6.53D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.2426D-01 5.0413D-01 Trust test= 1.07D+00 RLast= 1.68D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00776 0.01062 0.01866 0.02867 Eigenvalues --- 0.04017 0.04087 0.05024 0.05136 0.05789 Eigenvalues --- 0.06487 0.06708 0.07274 0.07317 0.07626 Eigenvalues --- 0.09341 0.09424 0.09533 0.10219 0.10857 Eigenvalues --- 0.11759 0.11854 0.12267 0.13103 0.13269 Eigenvalues --- 0.14457 0.19049 0.19184 0.20214 0.21160 Eigenvalues --- 0.21236 0.21417 0.21583 0.22329 0.26928 Eigenvalues --- 0.34252 0.34265 0.34516 0.34524 RFO step: Lambda=-4.32555568D-04 EMin= 4.23198291D-03 Quartic linear search produced a step of 0.47227. Iteration 1 RMS(Cart)= 0.02656866 RMS(Int)= 0.00046514 Iteration 2 RMS(Cart)= 0.00050530 RMS(Int)= 0.00017303 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22458 -0.00042 -0.00109 -0.00096 -0.00184 4.22275 R2 4.23473 -0.00074 0.00067 -0.00387 -0.00319 4.23154 R3 4.26791 -0.00297 -0.00234 -0.03253 -0.03486 4.23304 R4 4.22086 0.00090 0.00699 0.00528 0.01227 4.23313 R5 2.67015 -0.00005 0.00029 0.00042 0.00071 2.67086 R6 2.68324 -0.00062 -0.00159 -0.00254 -0.00413 2.67910 R7 3.59954 -0.00032 -0.00073 -0.00012 -0.00080 3.59874 R8 2.67673 0.00027 0.00023 0.00161 0.00184 2.67858 R9 2.66990 0.00019 -0.00019 0.00181 0.00162 2.67152 R10 3.60046 -0.00008 0.00072 -0.00158 -0.00106 3.59940 R11 2.06473 -0.00016 -0.00010 -0.00053 -0.00063 2.06410 R12 2.06881 -0.00012 -0.00003 -0.00014 -0.00017 2.06864 R13 2.93098 -0.00146 -0.00141 -0.00557 -0.00713 2.92386 R14 2.06361 0.00035 0.00035 0.00101 0.00136 2.06497 R15 2.06902 -0.00028 -0.00017 -0.00090 -0.00108 2.06795 A1 1.51606 -0.00039 0.00081 -0.00070 -0.00013 1.51593 A2 1.57273 0.00003 -0.00856 -0.00555 -0.01452 1.55822 A3 1.54655 0.00109 0.00620 0.00913 0.01492 1.56147 A4 1.80410 -0.00084 -0.00763 0.00004 -0.00757 1.79653 A5 2.01950 -0.00045 -0.00123 -0.02885 -0.03024 1.98926 A6 2.08930 0.00004 0.00009 0.02864 0.02839 2.11769 A7 1.89408 0.00047 -0.00014 0.00547 0.00513 1.89921 A8 1.80303 -0.00001 -0.00069 -0.00184 -0.00215 1.80088 A9 1.84379 -0.00033 -0.00242 -0.01556 -0.01832 1.82548 A10 1.78702 0.00030 0.00475 0.01155 0.01564 1.80265 A11 2.11540 -0.00028 -0.00541 0.00746 0.00197 2.11737 A12 1.98384 0.00032 0.00419 -0.00761 -0.00334 1.98050 A13 1.89383 0.00015 0.00129 0.00493 0.00601 1.89984 A14 1.80352 -0.00004 0.00152 -0.00327 -0.00171 1.80181 A15 1.80650 0.00016 0.00198 0.00739 0.00941 1.81591 A16 1.83491 -0.00035 -0.00387 -0.01042 -0.01423 1.82068 A17 1.94230 -0.00010 0.00153 0.00107 0.00265 1.94495 A18 1.88063 -0.00032 -0.00425 -0.00789 -0.01203 1.86860 A19 1.86754 0.00043 0.00408 0.00969 0.01338 1.88092 A20 1.89817 0.00017 -0.00053 -0.00048 -0.00107 1.89710 A21 1.94472 -0.00016 0.00137 -0.00201 -0.00058 1.94414 A22 1.92957 -0.00003 -0.00235 -0.00051 -0.00274 1.92683 A23 1.87078 -0.00042 0.00092 0.00464 0.00537 1.87615 A24 1.93101 0.00067 0.00197 0.00692 0.00898 1.93998 A25 1.88993 -0.00063 -0.00373 -0.01228 -0.01596 1.87397 A26 1.94632 -0.00010 -0.00262 -0.00290 -0.00553 1.94079 A27 1.92673 0.00046 0.00290 0.00334 0.00634 1.93307 A28 1.89836 0.00000 0.00052 0.00005 0.00057 1.89893 A29 3.37683 -0.00080 -0.01620 -0.00551 -0.02208 3.35475 A30 3.35065 0.00025 -0.00143 0.00917 0.00736 3.35800 A31 3.50682 -0.00048 -0.03851 0.01966 -0.01849 3.48832 A32 3.50475 0.00025 0.01560 -0.01290 0.00305 3.50779 D1 -2.28506 0.00005 -0.00594 0.03744 0.03133 -2.25372 D2 1.82228 0.00049 -0.00372 0.04176 0.03838 1.86066 D3 -0.21714 -0.00031 -0.00995 0.00295 -0.00702 -0.22416 D4 1.26918 0.00039 0.00591 0.03028 0.03597 1.30516 D5 -0.90666 0.00084 0.00813 0.03461 0.04302 -0.86365 D6 -2.94609 0.00003 0.00190 -0.00421 -0.00238 -2.94847 D7 1.87101 0.00066 0.01367 0.02962 0.04325 1.91426 D8 -2.24718 0.00066 0.01520 0.02390 0.03910 -2.20808 D9 -0.21266 0.00051 0.01372 0.00968 0.02339 -0.18927 D10 -0.84609 -0.00004 -0.02655 0.04469 0.01812 -0.82797 D11 1.31891 -0.00004 -0.02502 0.03898 0.01397 1.33288 D12 -2.92976 -0.00019 -0.02650 0.02476 -0.00174 -2.93150 D13 0.70812 0.00006 0.00327 -0.01847 -0.01515 0.69296 D14 2.83367 0.00008 0.00182 -0.01494 -0.01307 2.82060 D15 -1.37059 0.00009 0.00133 -0.01837 -0.01698 -1.38758 D16 2.88408 -0.00040 0.00025 -0.05931 -0.05897 2.82510 D17 -1.27355 -0.00039 -0.00120 -0.05578 -0.05689 -1.33044 D18 0.80537 -0.00038 -0.00170 -0.05921 -0.06080 0.74456 D19 -1.51711 -0.00041 0.00047 -0.06208 -0.06170 -1.57881 D20 0.60845 -0.00039 -0.00098 -0.05855 -0.05962 0.54883 D21 2.68736 -0.00038 -0.00147 -0.06198 -0.06353 2.62383 D22 2.83104 -0.00025 -0.00958 -0.01722 -0.02682 2.80423 D23 -1.37260 -0.00030 -0.01199 -0.02212 -0.03406 -1.40666 D24 0.70275 -0.00027 -0.01478 -0.02170 -0.03656 0.66620 D25 0.56279 -0.00010 -0.00506 -0.03389 -0.03900 0.52379 D26 2.64233 -0.00015 -0.00747 -0.03879 -0.04624 2.59609 D27 -1.56550 -0.00012 -0.01026 -0.03837 -0.04874 -1.61424 D28 -1.32389 0.00001 -0.00613 -0.02946 -0.03560 -1.35948 D29 0.75565 -0.00004 -0.00854 -0.03436 -0.04284 0.71281 D30 2.83101 -0.00001 -0.01133 -0.03393 -0.04534 2.78567 D31 -0.86642 0.00037 0.00663 0.02546 0.03212 -0.83429 D32 -2.98234 -0.00013 0.00518 0.01567 0.02091 -2.96143 D33 1.18843 -0.00037 0.00428 0.01527 0.01958 1.20801 D34 -2.99319 0.00031 0.00132 0.01904 0.02037 -2.97282 D35 1.17407 -0.00019 -0.00013 0.00925 0.00916 1.18323 D36 -0.93834 -0.00043 -0.00103 0.00885 0.00783 -0.93052 D37 1.17696 0.00023 0.00266 0.02135 0.02398 1.20093 D38 -0.93897 -0.00028 0.00121 0.01156 0.01277 -0.92620 D39 -3.05139 -0.00052 0.00031 0.01117 0.01144 -3.03995 Item Value Threshold Converged? Maximum Force 0.002971 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.074226 0.001800 NO RMS Displacement 0.026526 0.001200 NO Predicted change in Energy=-2.631445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.047201 -0.041360 0.011701 2 15 0 0.004431 0.001381 2.245276 3 1 0 1.306990 0.079421 2.788265 4 1 0 -0.606764 -1.019171 3.016538 5 15 0 -1.543849 1.619491 0.137367 6 1 0 -1.215296 2.939101 -0.262419 7 1 0 -2.739101 1.355160 -0.569794 8 17 0 0.461069 0.602530 -2.072718 9 17 0 0.653692 -2.168310 0.064388 10 6 0 -2.100708 1.810454 1.948831 11 1 0 -2.550391 2.789772 2.127119 12 1 0 -2.854328 1.038924 2.136234 13 6 0 -0.862959 1.585407 2.849540 14 1 0 -1.149223 1.501699 3.900785 15 1 0 -0.150525 2.409122 2.742538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234581 0.000000 3 H 3.091558 1.413360 0.000000 4 H 3.209092 1.417720 2.218438 0.000000 5 P 2.239235 3.075505 4.186449 4.016253 0.000000 6 H 3.212902 4.050489 4.883274 5.175884 1.417443 7 H 3.087836 4.157440 5.410630 4.800634 1.413710 8 Cl 2.240031 4.383489 4.961691 5.447083 3.152520 9 Cl 2.240076 3.144102 3.591462 3.409466 4.379720 10 C 3.376178 2.791457 3.913250 3.373225 1.904721 11 H 4.330850 3.783675 4.760515 4.367699 2.518293 12 H 3.682475 3.043171 4.319995 3.172103 2.459652 13 C 3.371226 1.904373 2.642050 2.622470 2.796543 14 H 4.326715 2.514475 3.048534 2.725975 3.785885 15 H 3.670560 2.463432 2.748444 3.469354 3.058068 6 7 8 9 10 6 H 0.000000 7 H 2.219308 0.000000 8 Cl 3.398080 3.614737 0.000000 9 Cl 5.448446 4.932350 3.504552 0.000000 10 C 2.635796 2.637861 4.918805 5.193112 0.000000 11 H 2.741289 3.060566 5.611733 6.253286 1.092275 12 H 3.471402 2.726879 5.375647 5.185085 1.094679 13 C 3.411878 3.907015 5.191120 4.914031 1.547238 14 H 4.404856 4.747133 6.251743 5.606908 2.193349 15 H 3.231776 4.333948 5.179238 5.363967 2.188969 11 12 13 14 15 11 H 0.000000 12 H 1.777056 0.000000 13 C 2.195407 2.184720 0.000000 14 H 2.601595 2.497036 1.092736 0.000000 15 H 2.506589 3.091213 1.094311 1.778300 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 0.557215 0.000531 -0.006309 2 15 0 -1.068515 1.485298 -0.388179 3 1 0 -0.935189 2.181120 -1.611144 4 1 0 -1.358292 2.516480 0.540595 5 15 0 -1.065990 -1.486751 0.402800 6 1 0 -1.328159 -2.555565 -0.490537 7 1 0 -0.934504 -2.134326 1.652574 8 17 0 1.956685 -1.685887 -0.470221 9 17 0 1.948668 1.689562 0.472203 10 6 0 -2.728917 -0.565677 0.522204 11 1 0 -3.572553 -1.244954 0.381048 12 1 0 -2.787529 -0.137664 1.528034 13 6 0 -2.724256 0.557175 -0.542279 14 1 0 -3.570432 1.234913 -0.405430 15 1 0 -2.769738 0.135450 -1.551039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264082 0.8132507 0.5332666 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8103963289 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.02D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001315 0.000966 -0.000672 Ang= -0.20 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95962838 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001350323 0.000269006 0.000733666 2 15 -0.000126761 0.000321870 0.000753732 3 1 0.000075861 0.000190758 -0.000125395 4 1 0.000477808 -0.000401857 -0.000336228 5 15 0.000558297 0.000103116 -0.000147802 6 1 -0.000226437 -0.000040454 -0.000263429 7 1 0.000102656 -0.000012981 0.000004444 8 17 0.000449037 -0.000059274 0.000028308 9 17 0.000025648 -0.000168841 -0.000468457 10 6 0.000126960 -0.000342981 0.000183138 11 1 0.000081160 0.000137938 -0.000225035 12 1 -0.000174621 -0.000006554 0.000019860 13 6 -0.000269065 -0.000226865 0.000083884 14 1 0.000215493 0.000050515 -0.000102167 15 1 0.000034285 0.000186606 -0.000138519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350323 RMS 0.000337779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872187 RMS 0.000253095 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.97D-04 DEPred=-2.63D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 7.1352D-01 7.1377D-01 Trust test= 1.13D+00 RLast= 2.38D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00367 0.00735 0.01053 0.01911 0.02750 Eigenvalues --- 0.03958 0.04173 0.05011 0.05109 0.05804 Eigenvalues --- 0.06432 0.06714 0.07333 0.07447 0.07689 Eigenvalues --- 0.09292 0.09542 0.09680 0.10057 0.10964 Eigenvalues --- 0.11838 0.12212 0.12325 0.13136 0.13200 Eigenvalues --- 0.15293 0.19096 0.19235 0.20296 0.21164 Eigenvalues --- 0.21227 0.21417 0.21588 0.22357 0.27010 Eigenvalues --- 0.34253 0.34295 0.34523 0.34553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.14965824D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05796 -0.05796 Iteration 1 RMS(Cart)= 0.02257614 RMS(Int)= 0.00035318 Iteration 2 RMS(Cart)= 0.00039758 RMS(Int)= 0.00008821 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22275 -0.00001 -0.00011 -0.00158 -0.00172 4.22102 R2 4.23154 -0.00055 -0.00019 -0.00376 -0.00401 4.22753 R3 4.23304 0.00006 -0.00202 -0.00222 -0.00424 4.22881 R4 4.23313 0.00016 0.00071 0.00113 0.00184 4.23497 R5 2.67086 0.00002 0.00004 0.00061 0.00065 2.67151 R6 2.67910 -0.00009 -0.00024 -0.00042 -0.00066 2.67844 R7 3.59874 0.00001 -0.00005 0.00118 0.00121 3.59995 R8 2.67858 0.00000 0.00011 -0.00013 -0.00002 2.67856 R9 2.67152 -0.00010 0.00009 0.00006 0.00016 2.67168 R10 3.59940 0.00007 -0.00006 0.00161 0.00157 3.60097 R11 2.06410 0.00006 -0.00004 0.00011 0.00007 2.06417 R12 2.06864 0.00012 -0.00001 0.00036 0.00035 2.06900 R13 2.92386 0.00016 -0.00041 0.00171 0.00134 2.92519 R14 2.06497 -0.00015 0.00008 -0.00031 -0.00023 2.06474 R15 2.06795 0.00017 -0.00006 0.00037 0.00031 2.06826 A1 1.51593 0.00041 -0.00001 0.00580 0.00597 1.52190 A2 1.55822 0.00057 -0.00084 0.00725 0.00674 1.56495 A3 1.56147 0.00018 0.00087 0.01309 0.01426 1.57573 A4 1.79653 -0.00087 -0.00044 -0.00370 -0.00411 1.79242 A5 1.98926 0.00002 -0.00175 -0.01235 -0.01411 1.97516 A6 2.11769 -0.00029 0.00165 0.01179 0.01341 2.13110 A7 1.89921 -0.00038 0.00030 -0.00556 -0.00544 1.89377 A8 1.80088 -0.00004 -0.00012 -0.00186 -0.00192 1.79896 A9 1.82548 0.00015 -0.00106 -0.00175 -0.00295 1.82253 A10 1.80265 0.00066 0.00091 0.01011 0.01098 1.81364 A11 2.11737 0.00013 0.00011 0.00418 0.00430 2.12167 A12 1.98050 -0.00004 -0.00019 -0.00334 -0.00348 1.97702 A13 1.89984 -0.00025 0.00035 -0.00298 -0.00279 1.89705 A14 1.80181 -0.00015 -0.00010 -0.00163 -0.00174 1.80006 A15 1.81591 0.00014 0.00055 0.00409 0.00472 1.82063 A16 1.82068 0.00022 -0.00082 -0.00024 -0.00107 1.81961 A17 1.94495 -0.00025 0.00015 -0.00290 -0.00278 1.94217 A18 1.86860 0.00009 -0.00070 0.00047 -0.00021 1.86839 A19 1.88092 0.00003 0.00078 0.00148 0.00228 1.88320 A20 1.89710 0.00002 -0.00006 0.00009 0.00003 1.89713 A21 1.94414 0.00006 -0.00003 0.00017 0.00015 1.94430 A22 1.92683 0.00005 -0.00016 0.00071 0.00052 1.92735 A23 1.87615 0.00014 0.00031 0.00259 0.00296 1.87912 A24 1.93998 -0.00012 0.00052 0.00010 0.00057 1.94056 A25 1.87397 0.00003 -0.00093 -0.00184 -0.00276 1.87120 A26 1.94079 0.00013 -0.00032 0.00117 0.00085 1.94164 A27 1.93307 -0.00020 0.00037 -0.00201 -0.00167 1.93140 A28 1.89893 0.00001 0.00003 -0.00013 -0.00008 1.89885 A29 3.35475 -0.00030 -0.00128 0.00355 0.00262 3.35737 A30 3.35800 -0.00069 0.00043 0.00939 0.01015 3.36815 A31 3.48832 0.00073 -0.00107 0.03018 0.02918 3.51751 A32 3.50779 0.00014 0.00018 0.02333 0.02348 3.53127 D1 -2.25372 0.00023 0.00182 0.00921 0.01098 -2.24274 D2 1.86066 0.00055 0.00222 0.01361 0.01590 1.87656 D3 -0.22416 0.00018 -0.00041 -0.00407 -0.00447 -0.22863 D4 1.30516 0.00017 0.00208 0.03655 0.03851 1.34366 D5 -0.86365 0.00049 0.00249 0.04096 0.04343 -0.82022 D6 -2.94847 0.00012 -0.00014 0.02327 0.02305 -2.92541 D7 1.91426 -0.00008 0.00251 0.01192 0.01446 1.92872 D8 -2.20808 -0.00023 0.00227 0.00995 0.01228 -2.19580 D9 -0.18927 -0.00015 0.00136 0.00576 0.00715 -0.18212 D10 -0.82797 0.00050 0.00105 0.04277 0.04370 -0.78427 D11 1.33288 0.00035 0.00081 0.04080 0.04152 1.37440 D12 -2.93150 0.00043 -0.00010 0.03662 0.03638 -2.89512 D13 0.69296 -0.00014 -0.00088 0.00197 0.00106 0.69403 D14 2.82060 0.00004 -0.00076 0.00517 0.00440 2.82500 D15 -1.38758 0.00000 -0.00098 0.00394 0.00294 -1.38464 D16 2.82510 -0.00023 -0.00342 -0.01647 -0.01990 2.80520 D17 -1.33044 -0.00005 -0.00330 -0.01327 -0.01656 -1.34701 D18 0.74456 -0.00008 -0.00352 -0.01450 -0.01803 0.72653 D19 -1.57881 0.00001 -0.00358 -0.01554 -0.01915 -1.59796 D20 0.54883 0.00019 -0.00346 -0.01234 -0.01581 0.53302 D21 2.62383 0.00015 -0.00368 -0.01357 -0.01727 2.60656 D22 2.80423 0.00004 -0.00155 -0.00689 -0.00846 2.79577 D23 -1.40666 -0.00002 -0.00197 -0.00812 -0.01012 -1.41678 D24 0.66620 0.00010 -0.00212 -0.00626 -0.00842 0.65778 D25 0.52379 -0.00006 -0.00226 -0.01288 -0.01515 0.50865 D26 2.59609 -0.00012 -0.00268 -0.01412 -0.01681 2.57928 D27 -1.61424 0.00000 -0.00282 -0.01226 -0.01511 -1.62935 D28 -1.35948 -0.00002 -0.00206 -0.01245 -0.01452 -1.37401 D29 0.71281 -0.00008 -0.00248 -0.01369 -0.01618 0.69663 D30 2.78567 0.00004 -0.00263 -0.01182 -0.01449 2.77118 D31 -0.83429 -0.00015 0.00186 0.00003 0.00186 -0.83243 D32 -2.96143 -0.00018 0.00121 -0.00250 -0.00131 -2.96274 D33 1.20801 -0.00015 0.00114 -0.00177 -0.00064 1.20737 D34 -2.97282 0.00010 0.00118 0.00254 0.00370 -2.96912 D35 1.18323 0.00008 0.00053 0.00001 0.00053 1.18375 D36 -0.93052 0.00011 0.00045 0.00075 0.00120 -0.92932 D37 1.20093 0.00001 0.00139 0.00184 0.00321 1.20414 D38 -0.92620 -0.00002 0.00074 -0.00070 0.00003 -0.92617 D39 -3.03995 0.00001 0.00066 0.00004 0.00070 -3.03925 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.126171 0.001800 NO RMS Displacement 0.022621 0.001200 NO Predicted change in Energy=-6.601995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.050537 -0.036532 0.015048 2 15 0 0.003771 -0.002024 2.247790 3 1 0 1.313707 0.092833 2.770885 4 1 0 -0.580846 -1.028211 3.031435 5 15 0 -1.552025 1.617469 0.135400 6 1 0 -1.238112 2.936084 -0.279118 7 1 0 -2.748866 1.337419 -0.563135 8 17 0 0.527836 0.623367 -2.043522 9 17 0 0.598861 -2.181212 0.045495 10 6 0 -2.102035 1.812217 1.949426 11 1 0 -2.547073 2.794101 2.125477 12 1 0 -2.859152 1.044512 2.139520 13 6 0 -0.863348 1.583981 2.849257 14 1 0 -1.147474 1.503977 3.901243 15 1 0 -0.148871 2.405639 2.738450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.233669 0.000000 3 H 3.077748 1.413704 0.000000 4 H 3.219200 1.417370 2.216745 0.000000 5 P 2.237112 3.083091 4.181234 4.041019 0.000000 6 H 3.214547 4.069400 4.888597 5.206476 1.417431 7 H 3.082696 4.156010 5.400850 4.818449 1.413792 8 Cl 2.237788 4.368194 4.906890 5.450879 3.172028 9 Cl 2.241049 3.154853 3.620778 3.411299 4.366277 10 C 3.371696 2.795517 3.911314 3.398940 1.905552 11 H 4.324244 3.786831 4.755947 4.392821 2.516941 12 H 3.683796 3.050130 4.326323 3.206614 2.460357 13 C 3.364441 1.905013 2.639932 2.633732 2.800074 14 H 4.321915 2.515415 3.053924 2.736715 3.789210 15 H 3.659342 2.461888 2.736652 3.473294 3.060379 6 7 8 9 10 6 H 0.000000 7 H 2.217831 0.000000 8 Cl 3.402992 3.665814 0.000000 9 Cl 5.446702 4.894739 3.497814 0.000000 10 C 2.641183 2.637572 4.926786 5.183365 0.000000 11 H 2.741463 3.064519 5.616735 6.243154 1.092313 12 H 3.472121 2.720717 5.398787 5.171856 1.094867 13 C 3.428609 3.906455 5.176626 4.916891 1.547944 14 H 4.419792 4.745826 6.238779 5.612227 2.194490 15 H 3.251697 4.336073 5.147978 5.371249 2.188506 11 12 13 14 15 11 H 0.000000 12 H 1.777259 0.000000 13 C 2.196173 2.185860 0.000000 14 H 2.603198 2.498923 1.092612 0.000000 15 H 2.505596 3.091440 1.094476 1.778283 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 0.553483 -0.002751 -0.003950 2 15 0 -1.062955 1.482858 -0.415498 3 1 0 -0.916541 2.133045 -1.662244 4 1 0 -1.348053 2.550932 0.471561 5 15 0 -1.067601 -1.480190 0.436428 6 1 0 -1.324136 -2.578146 -0.422520 7 1 0 -0.939053 -2.088696 1.706076 8 17 0 1.955383 -1.673529 -0.504823 9 17 0 1.948934 1.675821 0.503404 10 6 0 -2.730358 -0.553748 0.526268 11 1 0 -3.572276 -1.236302 0.390462 12 1 0 -2.796551 -0.109035 1.524558 13 6 0 -2.718507 0.551199 -0.557745 14 1 0 -3.565620 1.231056 -0.439444 15 1 0 -2.757155 0.110496 -1.558827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263236 0.8090013 0.5362713 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.7930077668 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000768 0.000369 0.000606 Ang= 0.12 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95971368 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000982912 -0.001092661 0.000011833 2 15 -0.000083017 0.000726157 0.000169514 3 1 -0.000026419 0.000202300 0.000047973 4 1 0.000183875 -0.000290830 -0.000194702 5 15 0.001121740 0.000147918 0.000238535 6 1 -0.000309698 0.000096293 -0.000146969 7 1 0.000039600 -0.000019268 -0.000051465 8 17 0.000013604 0.000031141 0.000151896 9 17 0.000165442 0.000375648 -0.000275818 10 6 0.000102451 -0.000399802 0.000295354 11 1 0.000115634 0.000101599 -0.000049590 12 1 -0.000054941 0.000095208 -0.000011759 13 6 -0.000388807 -0.000134658 -0.000086252 14 1 0.000067281 0.000067283 -0.000063032 15 1 0.000036165 0.000093673 -0.000035517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121740 RMS 0.000338546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571749 RMS 0.000188699 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.53D-05 DEPred=-6.60D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.2000D+00 3.7712D-01 Trust test= 1.29D+00 RLast= 1.26D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00279 0.00883 0.01127 0.01968 0.02786 Eigenvalues --- 0.03890 0.04275 0.05013 0.05360 0.05797 Eigenvalues --- 0.06484 0.06697 0.07330 0.07438 0.07685 Eigenvalues --- 0.09083 0.09496 0.09552 0.10256 0.11543 Eigenvalues --- 0.11889 0.12325 0.12500 0.12675 0.13299 Eigenvalues --- 0.14856 0.19111 0.19237 0.20304 0.21172 Eigenvalues --- 0.21228 0.21417 0.21587 0.22364 0.27060 Eigenvalues --- 0.34260 0.34288 0.34523 0.34549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.05393738D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99049 0.08501 -0.07551 Iteration 1 RMS(Cart)= 0.00819365 RMS(Int)= 0.00005559 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00002751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22102 0.00009 -0.00012 0.00118 0.00109 4.22211 R2 4.22753 -0.00031 -0.00020 -0.00325 -0.00345 4.22408 R3 4.22881 -0.00013 -0.00259 -0.00175 -0.00434 4.22447 R4 4.23497 -0.00031 0.00091 -0.00143 -0.00053 4.23444 R5 2.67151 0.00000 0.00005 0.00010 0.00015 2.67166 R6 2.67844 0.00004 -0.00031 0.00012 -0.00019 2.67825 R7 3.59995 -0.00012 -0.00007 0.00022 0.00015 3.60010 R8 2.67856 0.00008 0.00014 -0.00005 0.00009 2.67864 R9 2.67168 -0.00002 0.00012 0.00027 0.00039 2.67207 R10 3.60097 0.00004 -0.00009 0.00002 -0.00010 3.60087 R11 2.06417 0.00004 -0.00005 0.00017 0.00012 2.06430 R12 2.06900 -0.00004 -0.00002 -0.00011 -0.00013 2.06887 R13 2.92519 -0.00044 -0.00055 -0.00160 -0.00217 2.92302 R14 2.06474 -0.00008 0.00010 -0.00025 -0.00014 2.06459 R15 2.06826 0.00009 -0.00008 0.00029 0.00021 2.06847 A1 1.52190 -0.00020 -0.00007 -0.00034 -0.00043 1.52147 A2 1.56495 0.00057 -0.00116 0.00215 0.00093 1.56588 A3 1.57573 -0.00017 0.00099 -0.00026 0.00066 1.57640 A4 1.79242 -0.00030 -0.00053 -0.00230 -0.00283 1.78959 A5 1.97516 0.00012 -0.00215 -0.00425 -0.00643 1.96873 A6 2.13110 -0.00037 0.00202 0.00158 0.00353 2.13463 A7 1.89377 0.00014 0.00044 0.00150 0.00189 1.89567 A8 1.79896 0.00004 -0.00014 -0.00045 -0.00052 1.79844 A9 1.82253 -0.00023 -0.00135 -0.00378 -0.00519 1.81734 A10 1.81364 0.00031 0.00108 0.00510 0.00606 1.81970 A11 2.12167 0.00021 0.00011 0.00311 0.00319 2.12486 A12 1.97702 -0.00019 -0.00022 -0.00263 -0.00284 1.97418 A13 1.89705 0.00016 0.00048 0.00152 0.00197 1.89903 A14 1.80006 -0.00011 -0.00011 -0.00232 -0.00242 1.79765 A15 1.82063 -0.00006 0.00067 0.00213 0.00278 1.82341 A16 1.81961 -0.00003 -0.00106 -0.00237 -0.00342 1.81619 A17 1.94217 0.00000 0.00023 -0.00171 -0.00147 1.94070 A18 1.86839 0.00001 -0.00091 0.00036 -0.00053 1.86786 A19 1.88320 -0.00009 0.00099 0.00068 0.00162 1.88482 A20 1.89713 0.00000 -0.00008 0.00026 0.00017 1.89730 A21 1.94430 -0.00005 -0.00005 -0.00112 -0.00115 1.94314 A22 1.92735 0.00013 -0.00021 0.00160 0.00140 1.92875 A23 1.87912 0.00000 0.00038 0.00214 0.00249 1.88161 A24 1.94056 0.00006 0.00067 0.00085 0.00153 1.94208 A25 1.87120 -0.00004 -0.00118 -0.00193 -0.00310 1.86810 A26 1.94164 0.00004 -0.00043 0.00051 0.00008 1.94172 A27 1.93140 -0.00006 0.00049 -0.00116 -0.00065 1.93074 A28 1.89885 -0.00001 0.00004 -0.00049 -0.00045 1.89841 A29 3.35737 0.00027 -0.00169 -0.00015 -0.00190 3.35547 A30 3.36815 -0.00047 0.00046 -0.00256 -0.00216 3.36598 A31 3.51751 0.00021 -0.00167 0.01111 0.00946 3.52697 A32 3.53127 -0.00044 0.00001 -0.01287 -0.01285 3.51842 D1 -2.24274 0.00040 0.00226 0.01344 0.01566 -2.22708 D2 1.87656 0.00056 0.00275 0.01706 0.01985 1.89641 D3 -0.22863 0.00027 -0.00049 0.00730 0.00681 -0.22182 D4 1.34366 -0.00017 0.00235 0.00132 0.00364 1.34730 D5 -0.82022 -0.00001 0.00284 0.00494 0.00783 -0.81239 D6 -2.92541 -0.00029 -0.00040 -0.00481 -0.00520 -2.93062 D7 1.92872 -0.00004 0.00313 0.00235 0.00548 1.93420 D8 -2.19580 -0.00021 0.00284 -0.00093 0.00190 -2.19390 D9 -0.18212 -0.00026 0.00170 -0.00441 -0.00271 -0.18483 D10 -0.78427 0.00025 0.00095 0.01188 0.01284 -0.77143 D11 1.37440 0.00008 0.00066 0.00860 0.00926 1.38366 D12 -2.89512 0.00003 -0.00048 0.00513 0.00466 -2.89046 D13 0.69403 -0.00016 -0.00115 -0.00913 -0.01028 0.68375 D14 2.82500 -0.00007 -0.00103 -0.00656 -0.00758 2.81742 D15 -1.38464 -0.00007 -0.00131 -0.00786 -0.00916 -1.39381 D16 2.80520 -0.00007 -0.00426 -0.01539 -0.01964 2.78556 D17 -1.34701 0.00002 -0.00414 -0.01283 -0.01694 -1.36395 D18 0.72653 0.00002 -0.00442 -0.01413 -0.01852 0.70801 D19 -1.59796 0.00000 -0.00448 -0.01539 -0.01989 -1.61784 D20 0.53302 0.00009 -0.00435 -0.01282 -0.01719 0.51583 D21 2.60656 0.00009 -0.00463 -0.01412 -0.01877 2.58779 D22 2.79577 0.00013 -0.00194 -0.00208 -0.00402 2.79175 D23 -1.41678 0.00013 -0.00248 -0.00249 -0.00497 -1.42174 D24 0.65778 0.00024 -0.00268 -0.00006 -0.00274 0.65503 D25 0.50865 -0.00019 -0.00280 -0.00829 -0.01110 0.49755 D26 2.57928 -0.00018 -0.00333 -0.00871 -0.01204 2.56724 D27 -1.62935 -0.00008 -0.00354 -0.00627 -0.00982 -1.63917 D28 -1.37401 -0.00004 -0.00255 -0.00569 -0.00823 -1.38224 D29 0.69663 -0.00003 -0.00308 -0.00610 -0.00918 0.68745 D30 2.77118 0.00008 -0.00329 -0.00367 -0.00695 2.76423 D31 -0.83243 0.00006 0.00241 0.00608 0.00849 -0.82394 D32 -2.96274 -0.00005 0.00159 0.00331 0.00490 -2.95784 D33 1.20737 -0.00002 0.00148 0.00438 0.00586 1.21323 D34 -2.96912 0.00014 0.00150 0.00846 0.00997 -2.95915 D35 1.18375 0.00004 0.00069 0.00569 0.00638 1.19013 D36 -0.92932 0.00006 0.00058 0.00676 0.00734 -0.92199 D37 1.20414 0.00009 0.00178 0.00779 0.00957 1.21370 D38 -0.92617 -0.00002 0.00096 0.00501 0.00598 -0.92019 D39 -3.03925 0.00001 0.00086 0.00608 0.00694 -3.03231 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.028888 0.001800 NO RMS Displacement 0.008190 0.001200 NO Predicted change in Energy=-2.486758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.058734 -0.042060 0.013964 2 15 0 0.000235 -0.004618 2.247116 3 1 0 1.313622 0.105197 2.758721 4 1 0 -0.565559 -1.036299 3.037156 5 15 0 -1.550830 1.617850 0.135798 6 1 0 -1.237849 2.934453 -0.285913 7 1 0 -2.750260 1.338097 -0.558827 8 17 0 0.529956 0.620884 -2.038199 9 17 0 0.606154 -2.181714 0.043301 10 6 0 -2.101634 1.816844 1.949068 11 1 0 -2.537804 2.803085 2.123353 12 1 0 -2.866531 1.056435 2.136929 13 6 0 -0.868264 1.579480 2.851863 14 1 0 -1.156484 1.497090 3.902470 15 1 0 -0.150181 2.398899 2.746847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234244 0.000000 3 H 3.072252 1.413783 0.000000 4 H 3.222587 1.417269 2.216271 0.000000 5 P 2.235284 3.081537 4.168084 4.053781 0.000000 6 H 3.215566 4.072741 4.876934 5.221267 1.417477 7 H 3.078512 4.152279 5.388998 4.831332 1.414000 8 Cl 2.235492 4.363001 4.887791 5.450288 3.170154 9 Cl 2.240771 3.156531 3.619941 3.412925 4.370105 10 C 3.372475 2.797214 3.905027 3.418169 1.905501 11 H 4.323212 3.786840 4.745079 4.411990 2.515805 12 H 3.687465 3.058810 4.331876 3.237964 2.459834 13 C 3.367254 1.905092 2.634922 2.639747 2.800782 14 H 4.323716 2.516610 3.057278 2.741536 3.789184 15 H 3.665419 2.459522 2.721016 3.472377 3.064218 6 7 8 9 10 6 H 0.000000 7 H 2.215901 0.000000 8 Cl 3.398270 3.669162 0.000000 9 Cl 5.448292 4.900728 3.491848 0.000000 10 C 2.643920 2.634284 4.924823 5.191582 0.000000 11 H 2.740749 3.063563 5.611744 6.249744 1.092379 12 H 3.471271 2.712923 5.399771 5.189261 1.094797 13 C 3.437758 3.902945 5.175580 4.920215 1.546797 14 H 4.428904 4.740103 6.237256 5.615486 2.193474 15 H 3.266110 4.337417 5.149815 5.372450 2.187100 11 12 13 14 15 11 H 0.000000 12 H 1.777366 0.000000 13 C 2.194379 2.185813 0.000000 14 H 2.603637 2.497113 1.092536 0.000000 15 H 2.500571 3.090755 1.094586 1.778024 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 0.553168 -0.005309 0.004307 2 15 0 -1.057208 1.486077 -0.413186 3 1 0 -0.905792 2.118970 -1.668296 4 1 0 -1.332098 2.568305 0.459665 5 15 0 -1.073787 -1.477145 0.432336 6 1 0 -1.328198 -2.577624 -0.424088 7 1 0 -0.952315 -2.084734 1.703350 8 17 0 1.947271 -1.676196 -0.507589 9 17 0 1.959707 1.667934 0.497219 10 6 0 -2.735115 -0.548063 0.520253 11 1 0 -3.576665 -1.229102 0.374404 12 1 0 -2.805804 -0.112012 1.521974 13 6 0 -2.718185 0.563874 -0.554870 14 1 0 -3.562317 1.246488 -0.431930 15 1 0 -2.759419 0.129991 -1.558943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289721 0.8086299 0.5361270 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0162274735 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000318 -0.000072 0.001872 Ang= -0.22 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95974074 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000305325 -0.000705435 0.000557956 2 15 0.000149435 0.000454287 0.000156229 3 1 -0.000024901 0.000038915 0.000063940 4 1 0.000080392 -0.000220261 -0.000079255 5 15 0.000346478 0.000113782 -0.000073158 6 1 -0.000130789 0.000026806 0.000001805 7 1 0.000042321 -0.000022947 -0.000057437 8 17 0.000038368 0.000084971 -0.000319201 9 17 -0.000085100 0.000298091 -0.000184908 10 6 -0.000182477 -0.000130712 0.000061352 11 1 0.000013839 0.000043041 -0.000037257 12 1 -0.000019203 0.000060816 0.000022607 13 6 -0.000010431 -0.000110540 -0.000102138 14 1 0.000112862 -0.000035198 -0.000020413 15 1 -0.000025470 0.000104385 0.000009878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705435 RMS 0.000196434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328129 RMS 0.000098614 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.71D-05 DEPred=-2.49D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 1.2000D+00 2.1267D-01 Trust test= 1.09D+00 RLast= 7.09D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00287 0.00940 0.01144 0.02105 0.02786 Eigenvalues --- 0.03638 0.04100 0.05011 0.05200 0.05799 Eigenvalues --- 0.06425 0.06659 0.07293 0.07447 0.07675 Eigenvalues --- 0.08923 0.09441 0.09544 0.10333 0.11105 Eigenvalues --- 0.11896 0.11935 0.12394 0.12765 0.13290 Eigenvalues --- 0.14944 0.19123 0.19247 0.20359 0.21177 Eigenvalues --- 0.21267 0.21417 0.21586 0.22376 0.27375 Eigenvalues --- 0.34255 0.34285 0.34522 0.34535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.86466467D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25510 -0.21244 -0.12368 0.08101 Iteration 1 RMS(Cart)= 0.00270743 RMS(Int)= 0.00002080 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22211 0.00005 0.00035 -0.00028 0.00005 4.22216 R2 4.22408 -0.00007 -0.00079 -0.00129 -0.00208 4.22200 R3 4.22447 0.00033 0.00154 0.00034 0.00188 4.22635 R4 4.23444 -0.00031 -0.00105 -0.00201 -0.00306 4.23138 R5 2.67166 -0.00001 0.00001 -0.00010 -0.00009 2.67157 R6 2.67825 0.00010 0.00026 0.00015 0.00041 2.67866 R7 3.60010 -0.00004 0.00015 -0.00047 -0.00032 3.59978 R8 2.67864 0.00001 -0.00013 0.00023 0.00010 2.67875 R9 2.67207 -0.00001 -0.00002 0.00004 0.00001 2.67209 R10 3.60087 0.00005 0.00013 0.00035 0.00050 3.60138 R11 2.06430 0.00003 0.00009 0.00002 0.00010 2.06440 R12 2.06887 -0.00003 0.00000 -0.00017 -0.00017 2.06869 R13 2.92302 0.00009 0.00008 -0.00006 0.00003 2.92305 R14 2.06459 -0.00004 -0.00016 0.00004 -0.00011 2.06448 R15 2.06847 0.00005 0.00015 0.00001 0.00017 2.06863 A1 1.52147 0.00005 0.00016 0.00028 0.00043 1.52190 A2 1.56588 0.00029 0.00170 0.00217 0.00389 1.56977 A3 1.57640 -0.00013 -0.00043 -0.00100 -0.00141 1.57499 A4 1.78959 -0.00019 -0.00028 -0.00153 -0.00182 1.78777 A5 1.96873 0.00011 0.00021 0.00134 0.00157 1.97030 A6 2.13463 -0.00018 -0.00083 -0.00269 -0.00348 2.13115 A7 1.89567 -0.00005 -0.00017 0.00055 0.00042 1.89609 A8 1.79844 -0.00003 -0.00004 -0.00067 -0.00077 1.79767 A9 1.81734 -0.00001 0.00003 0.00070 0.00078 1.81812 A10 1.81970 0.00019 0.00075 0.00123 0.00208 1.82177 A11 2.12486 0.00011 0.00084 0.00111 0.00196 2.12682 A12 1.97418 -0.00008 -0.00060 -0.00064 -0.00125 1.97293 A13 1.89903 -0.00001 -0.00010 0.00023 0.00015 1.89918 A14 1.79765 -0.00004 -0.00055 -0.00069 -0.00124 1.79640 A15 1.82341 -0.00002 0.00015 -0.00007 0.00007 1.82348 A16 1.81619 0.00004 0.00023 -0.00007 0.00015 1.81634 A17 1.94070 0.00000 -0.00071 -0.00041 -0.00112 1.93958 A18 1.86786 0.00003 0.00083 -0.00015 0.00067 1.86852 A19 1.88482 -0.00008 -0.00057 0.00048 -0.00006 1.88476 A20 1.89730 -0.00002 0.00013 0.00002 0.00016 1.89747 A21 1.94314 0.00002 -0.00024 -0.00048 -0.00073 1.94241 A22 1.92875 0.00004 0.00060 0.00056 0.00115 1.92990 A23 1.88161 0.00008 0.00033 0.00091 0.00124 1.88285 A24 1.94208 -0.00008 -0.00031 0.00009 -0.00022 1.94186 A25 1.86810 0.00003 0.00038 -0.00083 -0.00045 1.86765 A26 1.94172 0.00004 0.00051 0.00023 0.00075 1.94247 A27 1.93074 -0.00006 -0.00075 -0.00005 -0.00081 1.92993 A28 1.89841 0.00000 -0.00016 -0.00038 -0.00055 1.89786 A29 3.35547 0.00011 0.00142 0.00064 0.00207 3.35754 A30 3.36598 -0.00032 -0.00072 -0.00253 -0.00323 3.36276 A31 3.52697 0.00007 0.00516 -0.00327 0.00186 3.52883 A32 3.51842 0.00002 -0.00252 0.00339 0.00088 3.51931 D1 -2.22708 0.00011 0.00192 0.00042 0.00238 -2.22470 D2 1.89641 0.00021 0.00263 0.00254 0.00513 1.90154 D3 -0.22182 0.00013 0.00212 0.00238 0.00450 -0.21732 D4 1.34730 0.00001 -0.00034 0.00235 0.00204 1.34934 D5 -0.81239 0.00010 0.00037 0.00447 0.00479 -0.80760 D6 -2.93062 0.00003 -0.00015 0.00431 0.00415 -2.92646 D7 1.93420 -0.00008 -0.00149 -0.00010 -0.00159 1.93261 D8 -2.19390 -0.00013 -0.00216 -0.00076 -0.00292 -2.19682 D9 -0.18483 -0.00014 -0.00228 -0.00107 -0.00336 -0.18819 D10 -0.77143 0.00003 0.00367 -0.00264 0.00104 -0.77039 D11 1.38366 -0.00002 0.00300 -0.00330 -0.00030 1.38336 D12 -2.89046 -0.00003 0.00288 -0.00362 -0.00074 -2.89119 D13 0.68375 -0.00008 -0.00135 -0.00351 -0.00486 0.67889 D14 2.81742 -0.00003 -0.00069 -0.00256 -0.00325 2.81417 D15 -1.39381 -0.00007 -0.00084 -0.00348 -0.00432 -1.39812 D16 2.78556 0.00001 -0.00108 -0.00131 -0.00240 2.78316 D17 -1.36395 0.00006 -0.00042 -0.00036 -0.00079 -1.36474 D18 0.70801 0.00003 -0.00057 -0.00128 -0.00186 0.70615 D19 -1.61784 0.00005 -0.00089 -0.00137 -0.00225 -1.62010 D20 0.51583 0.00009 -0.00023 -0.00042 -0.00064 0.51519 D21 2.58779 0.00006 -0.00038 -0.00134 -0.00171 2.58608 D22 2.79175 0.00006 0.00078 -0.00142 -0.00062 2.79112 D23 -1.42174 0.00006 0.00106 -0.00171 -0.00065 -1.42239 D24 0.65503 0.00008 0.00190 -0.00088 0.00104 0.65607 D25 0.49755 -0.00006 -0.00032 -0.00289 -0.00320 0.49434 D26 2.56724 -0.00007 -0.00004 -0.00318 -0.00323 2.56402 D27 -1.63917 -0.00004 0.00080 -0.00235 -0.00154 -1.64071 D28 -1.38224 -0.00002 0.00016 -0.00209 -0.00192 -1.38417 D29 0.68745 -0.00003 0.00044 -0.00238 -0.00195 0.68550 D30 2.76423 0.00000 0.00128 -0.00155 -0.00026 2.76396 D31 -0.82394 -0.00002 -0.00036 0.00272 0.00237 -0.82158 D32 -2.95784 0.00000 -0.00050 0.00186 0.00135 -2.95649 D33 1.21323 0.00003 -0.00012 0.00222 0.00210 1.21532 D34 -2.95915 0.00001 0.00105 0.00321 0.00427 -2.95489 D35 1.19013 0.00004 0.00091 0.00235 0.00325 1.19339 D36 -0.92199 0.00006 0.00129 0.00271 0.00400 -0.91799 D37 1.21370 -0.00001 0.00063 0.00312 0.00377 1.21747 D38 -0.92019 0.00002 0.00049 0.00226 0.00275 -0.91744 D39 -3.03231 0.00004 0.00087 0.00262 0.00350 -3.02881 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.011195 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-5.507925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.060358 -0.044067 0.015433 2 15 0 0.002366 -0.002964 2.248446 3 1 0 1.315659 0.108980 2.759694 4 1 0 -0.559635 -1.038078 3.037089 5 15 0 -1.549313 1.617279 0.135932 6 1 0 -1.237072 2.933917 -0.286397 7 1 0 -2.747969 1.337722 -0.560121 8 17 0 0.528681 0.620133 -2.037307 9 17 0 0.601691 -2.182980 0.038512 10 6 0 -2.102110 1.816922 1.948805 11 1 0 -2.536215 2.804385 2.121668 12 1 0 -2.868902 1.058416 2.136103 13 6 0 -0.869821 1.578992 2.852952 14 1 0 -1.158556 1.495464 3.903265 15 1 0 -0.152609 2.399499 2.749575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234272 0.000000 3 H 3.073730 1.413735 0.000000 4 H 3.219898 1.417486 2.215721 0.000000 5 P 2.234184 3.081494 4.167392 4.055502 0.000000 6 H 3.216232 4.072703 4.876000 5.223144 1.417531 7 H 3.076339 4.153291 5.389253 4.834579 1.414008 8 Cl 2.236487 4.362676 4.887927 5.448265 3.167859 9 Cl 2.239149 3.161561 3.628727 3.413348 4.367868 10 C 3.371938 2.798319 3.905862 3.422663 1.905768 11 H 4.322011 3.787040 4.744388 4.416943 2.515223 12 H 3.687903 3.063222 4.335994 3.246502 2.460553 13 C 3.367650 1.904920 2.635518 2.641814 2.800959 14 H 4.323359 2.516238 3.058077 2.743685 3.789503 15 H 3.668114 2.459060 2.720734 3.473511 3.064927 6 7 8 9 10 6 H 0.000000 7 H 2.214853 0.000000 8 Cl 3.396640 3.665167 0.000000 9 Cl 5.446948 4.896317 3.488810 0.000000 10 C 2.644258 2.634668 4.923663 5.192204 0.000000 11 H 2.739221 3.063973 5.609066 6.249784 1.092434 12 H 3.471149 2.713348 5.399353 5.191488 1.094706 13 C 3.438925 3.903167 5.175891 4.923297 1.546813 14 H 4.430416 4.740562 6.237257 5.618339 2.193980 15 H 3.267841 4.337897 5.152139 5.377541 2.186592 11 12 13 14 15 11 H 0.000000 12 H 1.777441 0.000000 13 C 2.193908 2.186594 0.000000 14 H 2.604862 2.497831 1.092476 0.000000 15 H 2.497954 3.090808 1.094674 1.777698 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 0.552498 -0.003396 0.004754 2 15 0 -1.059171 1.485710 -0.416024 3 1 0 -0.910431 2.116754 -1.672331 4 1 0 -1.328947 2.570427 0.455684 5 15 0 -1.071756 -1.476840 0.431763 6 1 0 -1.326646 -2.578193 -0.423484 7 1 0 -0.947240 -2.085074 1.702183 8 17 0 1.946568 -1.674947 -0.509406 9 17 0 1.961838 1.664988 0.498760 10 6 0 -2.734289 -0.549686 0.522983 11 1 0 -3.574445 -1.232307 0.376093 12 1 0 -2.805387 -0.115728 1.525483 13 6 0 -2.720256 0.563099 -0.551327 14 1 0 -3.563927 1.245830 -0.426423 15 1 0 -2.764668 0.129164 -1.555340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300609 0.8081118 0.5362924 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0896573392 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000257 -0.000080 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95974839 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000066928 -0.000325688 0.000260256 2 15 -0.000000277 0.000042152 -0.000017234 3 1 0.000006681 0.000088935 0.000036175 4 1 0.000062877 -0.000076208 0.000017477 5 15 0.000100515 0.000200641 -0.000021156 6 1 -0.000051870 -0.000010620 0.000032603 7 1 0.000000837 -0.000049631 -0.000011934 8 17 -0.000031201 0.000026800 -0.000216109 9 17 -0.000080804 0.000111827 -0.000031492 10 6 -0.000139678 -0.000005400 -0.000026970 11 1 -0.000022809 -0.000004906 0.000007295 12 1 0.000016401 0.000000934 0.000038953 13 6 0.000062487 -0.000004998 -0.000074158 14 1 0.000031807 -0.000044997 -0.000006913 15 1 -0.000021895 0.000051158 0.000013208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325688 RMS 0.000089917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197899 RMS 0.000045815 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.65D-06 DEPred=-5.51D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.2000D+00 6.0479D-02 Trust test= 1.39D+00 RLast= 2.02D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00275 0.00917 0.01120 0.01967 0.02353 Eigenvalues --- 0.03758 0.04588 0.04982 0.05279 0.05767 Eigenvalues --- 0.06378 0.06754 0.07139 0.07496 0.07630 Eigenvalues --- 0.08767 0.09430 0.09590 0.09870 0.10943 Eigenvalues --- 0.11789 0.11947 0.12392 0.13186 0.13553 Eigenvalues --- 0.14755 0.19107 0.19243 0.20334 0.21186 Eigenvalues --- 0.21220 0.21428 0.21591 0.22389 0.27371 Eigenvalues --- 0.34246 0.34292 0.34520 0.34543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.93854363D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56218 -0.60314 0.00722 0.04849 -0.01475 Iteration 1 RMS(Cart)= 0.00269170 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22216 0.00000 0.00002 -0.00008 -0.00006 4.22210 R2 4.22200 0.00010 -0.00094 0.00075 -0.00019 4.22181 R3 4.22635 0.00020 0.00086 0.00118 0.00204 4.22839 R4 4.23138 -0.00013 -0.00158 -0.00049 -0.00207 4.22930 R5 2.67157 0.00002 -0.00007 0.00012 0.00005 2.67162 R6 2.67866 0.00005 0.00020 0.00015 0.00035 2.67901 R7 3.59978 0.00000 -0.00024 0.00018 -0.00006 3.59972 R8 2.67875 -0.00002 0.00008 -0.00020 -0.00011 2.67863 R9 2.67209 0.00000 0.00001 0.00005 0.00006 2.67214 R10 3.60138 0.00001 0.00022 -0.00011 0.00011 3.60149 R11 2.06440 0.00001 0.00004 0.00002 0.00007 2.06447 R12 2.06869 -0.00001 -0.00011 0.00001 -0.00010 2.06860 R13 2.92305 0.00005 -0.00004 0.00010 0.00006 2.92311 R14 2.06448 -0.00001 -0.00003 -0.00002 -0.00005 2.06443 R15 2.06863 0.00001 0.00006 0.00005 0.00011 2.06874 A1 1.52190 0.00000 0.00006 0.00005 0.00010 1.52200 A2 1.56977 0.00005 0.00171 0.00000 0.00170 1.57147 A3 1.57499 -0.00005 -0.00108 -0.00008 -0.00117 1.57382 A4 1.78777 -0.00002 -0.00088 -0.00034 -0.00122 1.78655 A5 1.97030 0.00005 0.00118 -0.00032 0.00086 1.97116 A6 2.13115 -0.00003 -0.00213 0.00050 -0.00164 2.12951 A7 1.89609 -0.00001 0.00042 0.00002 0.00043 1.89652 A8 1.79767 -0.00001 -0.00038 -0.00005 -0.00042 1.79725 A9 1.81812 -0.00004 0.00048 -0.00097 -0.00049 1.81763 A10 1.82177 0.00004 0.00078 0.00063 0.00140 1.82317 A11 2.12682 0.00005 0.00086 0.00071 0.00156 2.12838 A12 1.97293 -0.00005 -0.00052 -0.00080 -0.00132 1.97161 A13 1.89918 0.00000 0.00019 -0.00018 0.00000 1.89919 A14 1.79640 0.00001 -0.00057 0.00016 -0.00040 1.79600 A15 1.82348 0.00000 -0.00009 0.00062 0.00052 1.82400 A16 1.81634 -0.00002 0.00005 -0.00062 -0.00057 1.81577 A17 1.93958 0.00002 -0.00044 0.00019 -0.00024 1.93934 A18 1.86852 0.00003 0.00023 0.00014 0.00037 1.86889 A19 1.88476 -0.00006 0.00002 -0.00030 -0.00029 1.88447 A20 1.89747 -0.00001 0.00007 0.00000 0.00007 1.89754 A21 1.94241 0.00002 -0.00038 0.00023 -0.00015 1.94226 A22 1.92990 0.00000 0.00053 -0.00027 0.00027 1.93017 A23 1.88285 0.00005 0.00057 0.00045 0.00102 1.88386 A24 1.94186 -0.00006 -0.00007 -0.00076 -0.00083 1.94103 A25 1.86765 0.00003 -0.00027 0.00041 0.00015 1.86780 A26 1.94247 0.00000 0.00031 -0.00016 0.00015 1.94261 A27 1.92993 -0.00003 -0.00028 0.00003 -0.00025 1.92968 A28 1.89786 0.00001 -0.00028 0.00005 -0.00023 1.89763 A29 3.35754 0.00003 0.00083 -0.00033 0.00049 3.35803 A30 3.36276 -0.00007 -0.00196 -0.00041 -0.00238 3.36038 A31 3.52883 -0.00006 -0.00060 -0.00102 -0.00162 3.52721 A32 3.51931 0.00003 0.00028 0.00031 0.00058 3.51988 D1 -2.22470 0.00008 0.00079 0.00295 0.00373 -2.22097 D2 1.90154 0.00007 0.00210 0.00289 0.00499 1.90653 D3 -0.21732 0.00005 0.00230 0.00159 0.00389 -0.21344 D4 1.34934 0.00008 0.00023 0.00301 0.00324 1.35258 D5 -0.80760 0.00007 0.00154 0.00295 0.00450 -0.80310 D6 -2.92646 0.00005 0.00174 0.00165 0.00339 -2.92307 D7 1.93261 -0.00002 -0.00097 -0.00030 -0.00127 1.93134 D8 -2.19682 -0.00002 -0.00156 -0.00022 -0.00178 -2.19860 D9 -0.18819 -0.00006 -0.00167 -0.00156 -0.00324 -0.19142 D10 -0.77039 -0.00006 -0.00115 -0.00135 -0.00250 -0.77289 D11 1.38336 -0.00006 -0.00174 -0.00127 -0.00301 1.38035 D12 -2.89119 -0.00010 -0.00186 -0.00261 -0.00446 -2.89566 D13 0.67889 -0.00001 -0.00257 -0.00114 -0.00371 0.67517 D14 2.81417 -0.00001 -0.00186 -0.00152 -0.00338 2.81079 D15 -1.39812 -0.00002 -0.00240 -0.00163 -0.00403 -1.40216 D16 2.78316 0.00002 -0.00075 -0.00202 -0.00277 2.78039 D17 -1.36474 0.00002 -0.00003 -0.00240 -0.00244 -1.36718 D18 0.70615 0.00001 -0.00058 -0.00252 -0.00309 0.70306 D19 -1.62010 0.00001 -0.00072 -0.00220 -0.00292 -1.62301 D20 0.51519 0.00001 0.00000 -0.00258 -0.00258 0.51260 D21 2.58608 0.00000 -0.00055 -0.00269 -0.00324 2.58284 D22 2.79112 0.00004 -0.00030 0.00130 0.00100 2.79212 D23 -1.42239 0.00006 -0.00032 0.00150 0.00118 -1.42122 D24 0.65607 0.00004 0.00044 0.00109 0.00153 0.65760 D25 0.49434 -0.00002 -0.00141 0.00011 -0.00130 0.49305 D26 2.56402 -0.00001 -0.00144 0.00031 -0.00113 2.56289 D27 -1.64071 -0.00003 -0.00067 -0.00009 -0.00077 -1.64148 D28 -1.38417 -0.00002 -0.00078 -0.00006 -0.00084 -1.38501 D29 0.68550 -0.00001 -0.00081 0.00014 -0.00067 0.68483 D30 2.76396 -0.00003 -0.00004 -0.00027 -0.00031 2.76365 D31 -0.82158 -0.00002 0.00139 -0.00005 0.00134 -0.82024 D32 -2.95649 0.00002 0.00091 0.00070 0.00161 -2.95488 D33 1.21532 0.00003 0.00125 0.00072 0.00197 1.21729 D34 -2.95489 -0.00003 0.00217 -0.00024 0.00193 -2.95296 D35 1.19339 0.00001 0.00168 0.00051 0.00220 1.19558 D36 -0.91799 0.00002 0.00202 0.00054 0.00256 -0.91543 D37 1.21747 -0.00002 0.00197 -0.00021 0.00176 1.21923 D38 -0.91744 0.00002 0.00149 0.00053 0.00203 -0.91541 D39 -3.02881 0.00002 0.00183 0.00056 0.00239 -3.02643 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009990 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-2.175623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.060741 -0.045206 0.016267 2 15 0 0.003974 -0.001873 2.249150 3 1 0 1.317072 0.113504 2.760205 4 1 0 -0.554349 -1.039505 3.037432 5 15 0 -1.547097 1.618380 0.136092 6 1 0 -1.234832 2.935031 -0.285979 7 1 0 -2.745169 1.339075 -0.561128 8 17 0 0.524260 0.616463 -2.039619 9 17 0 0.598804 -2.183766 0.037145 10 6 0 -2.102508 1.817062 1.948331 11 1 0 -2.536167 2.804788 2.121026 12 1 0 -2.869972 1.058992 2.134329 13 6 0 -0.871296 1.578295 2.853776 14 1 0 -1.161293 1.492500 3.903531 15 1 0 -0.154848 2.399881 2.753090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234241 0.000000 3 H 3.074533 1.413759 0.000000 4 H 3.218651 1.417671 2.215514 0.000000 5 P 2.234084 3.081567 4.165823 4.058038 0.000000 6 H 3.217399 4.072705 4.873650 5.225424 1.417471 7 H 3.075025 4.153745 5.388421 4.838075 1.414038 8 Cl 2.237565 4.364238 4.890790 5.448125 3.166714 9 Cl 2.238051 3.163455 3.634338 3.411864 4.367035 10 C 3.371903 2.799336 3.905736 3.426793 1.905824 11 H 4.322061 3.787622 4.743312 4.421085 2.515111 12 H 3.687441 3.065646 4.337857 3.252906 2.460866 13 C 3.368117 1.904888 2.635018 2.643305 2.800736 14 H 4.322797 2.515546 3.057960 2.744004 3.789233 15 H 3.671173 2.459187 2.719213 3.474166 3.065580 6 7 8 9 10 6 H 0.000000 7 H 2.214475 0.000000 8 Cl 3.397854 3.660228 0.000000 9 Cl 5.446899 4.893925 3.487089 0.000000 10 C 2.644779 2.634174 4.923930 5.191950 0.000000 11 H 2.739363 3.063649 5.609451 6.249502 1.092468 12 H 3.471469 2.712841 5.398007 5.190960 1.094654 13 C 3.439616 3.902589 5.178611 4.924197 1.546843 14 H 4.431512 4.739766 6.239356 5.617990 2.194090 15 H 3.269357 4.338100 5.158665 5.380908 2.186480 11 12 13 14 15 11 H 0.000000 12 H 1.777472 0.000000 13 C 2.193856 2.186776 0.000000 14 H 2.605706 2.497517 1.092449 0.000000 15 H 2.496825 3.090752 1.094732 1.777579 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 0.552167 -0.001823 0.003818 2 15 0 -1.061474 1.485114 -0.416911 3 1 0 -0.916623 2.114394 -1.674584 4 1 0 -1.327814 2.571664 0.453872 5 15 0 -1.069890 -1.478092 0.428899 6 1 0 -1.325150 -2.579035 -0.426665 7 1 0 -0.942283 -2.087681 1.698395 8 17 0 1.948801 -1.673455 -0.507806 9 17 0 1.961076 1.665043 0.499202 10 6 0 -2.733243 -0.552843 0.525533 11 1 0 -3.572847 -1.236248 0.378873 12 1 0 -2.803001 -0.120828 1.528909 13 6 0 -2.722465 0.561661 -0.547076 14 1 0 -3.565483 1.244464 -0.418446 15 1 0 -2.770662 0.129067 -1.551554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306512 0.8078971 0.5361626 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0743823598 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 -0.000131 -0.000438 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975083 A.U. after 14 cycles NFock= 14 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000163401 -0.000048850 0.000035360 2 15 -0.000014696 -0.000100560 -0.000086129 3 1 0.000017044 0.000083599 0.000003852 4 1 0.000051862 0.000038394 0.000030681 5 15 -0.000069859 0.000105179 -0.000037181 6 1 -0.000010581 0.000006232 0.000047471 7 1 0.000006323 -0.000045779 -0.000007359 8 17 -0.000072013 -0.000000185 -0.000045159 9 17 -0.000056877 -0.000038100 0.000033359 10 6 -0.000032666 0.000026829 -0.000058998 11 1 -0.000020379 -0.000029040 0.000027767 12 1 0.000019566 -0.000028635 0.000014936 13 6 0.000040967 0.000043075 0.000023660 14 1 -0.000003731 -0.000007372 0.000012727 15 1 -0.000018362 -0.000004786 0.000005014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163401 RMS 0.000049184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093134 RMS 0.000030067 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.45D-06 DEPred=-2.18D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.2000D+00 5.3602D-02 Trust test= 1.12D+00 RLast= 1.79D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00263 0.00784 0.00949 0.01563 0.02196 Eigenvalues --- 0.03807 0.04365 0.05002 0.05324 0.05723 Eigenvalues --- 0.06488 0.06715 0.07354 0.07471 0.07723 Eigenvalues --- 0.08697 0.09527 0.09637 0.09787 0.11460 Eigenvalues --- 0.11933 0.12179 0.12431 0.12993 0.13650 Eigenvalues --- 0.15649 0.19112 0.19348 0.20557 0.21187 Eigenvalues --- 0.21348 0.21423 0.21647 0.22641 0.27361 Eigenvalues --- 0.34275 0.34319 0.34525 0.34605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.71656101D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81006 -0.93235 0.07780 0.04990 -0.00542 Iteration 1 RMS(Cart)= 0.00317736 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22210 -0.00003 -0.00011 0.00001 -0.00011 4.22200 R2 4.22181 0.00009 0.00023 0.00012 0.00036 4.22216 R3 4.22839 0.00002 0.00159 -0.00058 0.00102 4.22940 R4 4.22930 0.00002 -0.00127 0.00025 -0.00103 4.22828 R5 2.67162 0.00001 0.00005 0.00005 0.00009 2.67171 R6 2.67901 -0.00002 0.00024 -0.00023 0.00001 2.67902 R7 3.59972 0.00002 -0.00001 0.00010 0.00009 3.59981 R8 2.67863 0.00000 -0.00011 0.00013 0.00002 2.67865 R9 2.67214 0.00000 0.00003 -0.00003 0.00000 2.67214 R10 3.60149 0.00000 0.00004 -0.00004 0.00000 3.60148 R11 2.06447 -0.00001 0.00004 -0.00004 -0.00001 2.06446 R12 2.06860 0.00000 -0.00005 0.00000 -0.00005 2.06854 R13 2.92311 0.00003 0.00015 -0.00012 0.00003 2.92314 R14 2.06443 0.00002 -0.00002 0.00006 0.00004 2.06447 R15 2.06874 -0.00002 0.00006 -0.00009 -0.00003 2.06871 A1 1.52200 -0.00001 0.00008 -0.00007 0.00001 1.52201 A2 1.57147 -0.00004 0.00090 0.00062 0.00152 1.57299 A3 1.57382 -0.00003 -0.00072 -0.00046 -0.00118 1.57264 A4 1.78655 0.00007 -0.00066 0.00032 -0.00034 1.78622 A5 1.97116 0.00001 0.00071 0.00010 0.00082 1.97198 A6 2.12951 0.00003 -0.00099 -0.00003 -0.00102 2.12850 A7 1.89652 0.00002 0.00019 0.00049 0.00067 1.89719 A8 1.79725 0.00000 -0.00023 -0.00011 -0.00034 1.79691 A9 1.81763 -0.00004 -0.00028 -0.00020 -0.00048 1.81715 A10 1.82317 -0.00005 0.00067 -0.00034 0.00033 1.82351 A11 2.12838 0.00003 0.00091 0.00078 0.00169 2.13008 A12 1.97161 -0.00003 -0.00081 -0.00067 -0.00148 1.97013 A13 1.89919 -0.00002 -0.00012 -0.00023 -0.00036 1.89883 A14 1.79600 0.00002 -0.00008 0.00003 -0.00005 1.79596 A15 1.82400 -0.00001 0.00032 0.00001 0.00033 1.82433 A16 1.81577 0.00001 -0.00033 0.00003 -0.00030 1.81547 A17 1.93934 0.00002 -0.00001 0.00027 0.00026 1.93960 A18 1.86889 0.00000 0.00024 -0.00036 -0.00012 1.86877 A19 1.88447 0.00001 -0.00029 0.00032 0.00003 1.88450 A20 1.89754 0.00000 0.00003 0.00002 0.00004 1.89758 A21 1.94226 -0.00001 0.00002 -0.00019 -0.00016 1.94210 A22 1.93017 -0.00001 0.00002 -0.00007 -0.00005 1.93012 A23 1.88386 -0.00001 0.00058 -0.00011 0.00047 1.88433 A24 1.94103 -0.00001 -0.00071 0.00029 -0.00043 1.94060 A25 1.86780 0.00002 0.00030 -0.00021 0.00009 1.86789 A26 1.94261 0.00001 0.00003 -0.00005 -0.00002 1.94259 A27 1.92968 0.00000 -0.00008 0.00011 0.00003 1.92971 A28 1.89763 0.00000 -0.00010 -0.00004 -0.00013 1.89750 A29 3.35803 0.00004 0.00024 0.00094 0.00118 3.35921 A30 3.36038 0.00004 -0.00138 -0.00013 -0.00152 3.35886 A31 3.52721 -0.00007 -0.00180 -0.00074 -0.00255 3.52467 A32 3.51988 0.00005 0.00106 0.00157 0.00262 3.52250 D1 -2.22097 0.00003 0.00210 0.00159 0.00368 -2.21729 D2 1.90653 -0.00002 0.00262 0.00167 0.00429 1.91082 D3 -0.21344 0.00001 0.00227 0.00171 0.00398 -0.20946 D4 1.35258 0.00009 0.00242 0.00292 0.00535 1.35793 D5 -0.80310 0.00004 0.00295 0.00300 0.00595 -0.79715 D6 -2.92307 0.00007 0.00260 0.00304 0.00564 -2.91743 D7 1.93134 -0.00003 -0.00100 -0.00109 -0.00209 1.92925 D8 -2.19860 0.00000 -0.00110 -0.00101 -0.00212 -2.20072 D9 -0.19142 -0.00002 -0.00205 -0.00151 -0.00356 -0.19498 D10 -0.77289 -0.00007 -0.00248 -0.00133 -0.00381 -0.77670 D11 1.38035 -0.00005 -0.00259 -0.00125 -0.00384 1.37651 D12 -2.89566 -0.00007 -0.00354 -0.00174 -0.00528 -2.90093 D13 0.67517 -0.00001 -0.00195 -0.00169 -0.00364 0.67153 D14 2.81079 -0.00001 -0.00198 -0.00164 -0.00362 2.80716 D15 -1.40216 -0.00001 -0.00232 -0.00165 -0.00397 -1.40613 D16 2.78039 0.00000 -0.00118 -0.00144 -0.00262 2.77777 D17 -1.36718 0.00000 -0.00121 -0.00139 -0.00260 -1.36978 D18 0.70306 0.00000 -0.00155 -0.00140 -0.00295 0.70011 D19 -1.62301 -0.00002 -0.00131 -0.00174 -0.00305 -1.62606 D20 0.51260 -0.00003 -0.00133 -0.00170 -0.00303 0.50957 D21 2.58284 -0.00002 -0.00167 -0.00171 -0.00338 2.57947 D22 2.79212 0.00003 0.00102 0.00121 0.00223 2.79435 D23 -1.42122 0.00003 0.00120 0.00116 0.00236 -1.41886 D24 0.65760 0.00002 0.00119 0.00105 0.00224 0.65985 D25 0.49305 0.00000 -0.00025 0.00037 0.00013 0.49317 D26 2.56289 0.00001 -0.00007 0.00033 0.00025 2.56314 D27 -1.64148 0.00000 -0.00008 0.00022 0.00014 -1.64133 D28 -1.38501 -0.00002 -0.00016 0.00033 0.00017 -1.38484 D29 0.68483 -0.00001 0.00002 0.00028 0.00030 0.68513 D30 2.76365 -0.00002 0.00001 0.00018 0.00019 2.76384 D31 -0.82024 -0.00001 0.00043 0.00043 0.00086 -0.81938 D32 -2.95488 0.00001 0.00091 0.00017 0.00109 -2.95379 D33 1.21729 0.00001 0.00107 0.00018 0.00125 1.21854 D34 -2.95296 -0.00003 0.00062 0.00000 0.00061 -2.95235 D35 1.19558 -0.00001 0.00110 -0.00026 0.00084 1.19643 D36 -0.91543 -0.00001 0.00126 -0.00026 0.00101 -0.91442 D37 1.21923 -0.00001 0.00055 0.00015 0.00070 1.21993 D38 -0.91541 0.00000 0.00104 -0.00011 0.00093 -0.91448 D39 -3.02643 0.00000 0.00120 -0.00011 0.00109 -3.02534 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011582 0.001800 NO RMS Displacement 0.003177 0.001200 NO Predicted change in Energy=-1.324403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.060298 -0.045851 0.016878 2 15 0 0.006125 -0.000274 2.249610 3 1 0 1.318988 0.118701 2.760582 4 1 0 -0.548843 -1.039543 3.038109 5 15 0 -1.544539 1.619924 0.136054 6 1 0 -1.232287 2.937005 -0.284722 7 1 0 -2.741656 1.340691 -0.562834 8 17 0 0.519736 0.612729 -2.041991 9 17 0 0.592675 -2.185873 0.036218 10 6 0 -2.102718 1.816543 1.947665 11 1 0 -2.537355 2.803738 2.120918 12 1 0 -2.869802 1.057662 2.131754 13 6 0 -0.872663 1.577815 2.854722 14 1 0 -1.164298 1.489761 3.903859 15 1 0 -0.157228 2.400595 2.756825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234186 0.000000 3 H 3.075292 1.413809 0.000000 4 H 3.217754 1.417675 2.215253 0.000000 5 P 2.234273 3.081675 4.164325 4.060307 0.000000 6 H 3.218998 4.072359 4.870905 5.226971 1.417482 7 H 3.073800 4.154315 5.387688 4.841563 1.414038 8 Cl 2.238103 4.365479 4.893626 5.447869 3.165367 9 Cl 2.237509 3.165437 3.641531 3.410056 4.365975 10 C 3.371636 2.799859 3.905326 3.429405 1.905822 11 H 4.322378 3.787919 4.742359 4.423372 2.515311 12 H 3.685614 3.066606 4.338552 3.256777 2.460748 13 C 3.368915 1.904939 2.634618 2.643681 2.800776 14 H 4.322678 2.515280 3.058365 2.743298 3.789180 15 H 3.674480 2.459293 2.717769 3.473763 3.066353 6 7 8 9 10 6 H 0.000000 7 H 2.214443 0.000000 8 Cl 3.399976 3.654382 0.000000 9 Cl 5.447694 4.890121 3.486609 0.000000 10 C 2.645115 2.633872 4.923798 5.190193 0.000000 11 H 2.740085 3.063457 5.610360 6.248142 1.092465 12 H 3.471705 2.712439 5.395097 5.186573 1.094626 13 C 3.439888 3.902441 5.181501 4.925091 1.546861 14 H 4.432082 4.739370 6.241657 5.617463 2.194109 15 H 3.270244 4.338525 5.165596 5.385141 2.186501 11 12 13 14 15 11 H 0.000000 12 H 1.777476 0.000000 13 C 2.193753 2.186734 0.000000 14 H 2.605897 2.497161 1.092471 0.000000 15 H 2.496378 3.090670 1.094714 1.777497 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 0.552130 -0.000290 0.001608 2 15 0 -1.064100 1.483786 -0.418991 3 1 0 -0.923982 2.110578 -1.678496 4 1 0 -1.327919 2.572295 0.450117 5 15 0 -1.067433 -1.479581 0.426684 6 1 0 -1.324170 -2.580248 -0.428811 7 1 0 -0.935456 -2.089895 1.695385 8 17 0 1.951268 -1.671746 -0.506089 9 17 0 1.959158 1.666201 0.501133 10 6 0 -2.731243 -0.555834 0.529586 11 1 0 -3.570934 -1.239649 0.385382 12 1 0 -2.797771 -0.124473 1.533433 13 6 0 -2.725135 0.559376 -0.542351 14 1 0 -3.567713 1.241989 -0.409704 15 1 0 -2.777682 0.127464 -1.546886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307933 0.8077373 0.5361067 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0435864678 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000159 -0.000587 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975273 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000109748 0.000084114 -0.000088050 2 15 -0.000002135 -0.000159602 -0.000068236 3 1 0.000027174 0.000068389 -0.000021537 4 1 0.000036188 0.000059217 0.000039572 5 15 -0.000114896 0.000041063 -0.000012707 6 1 0.000011346 -0.000003543 0.000045579 7 1 0.000005122 -0.000029841 0.000001273 8 17 -0.000055137 -0.000010581 0.000026165 9 17 -0.000020993 -0.000067478 0.000071215 10 6 0.000017195 0.000026780 -0.000059090 11 1 -0.000028316 -0.000025144 0.000016537 12 1 0.000007440 -0.000039321 0.000008254 13 6 0.000026982 0.000053601 0.000051217 14 1 -0.000008043 0.000002480 -0.000002806 15 1 -0.000011675 -0.000000133 -0.000007386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159602 RMS 0.000050713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099485 RMS 0.000028922 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.89D-06 DEPred=-1.32D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.2000D+00 5.7873D-02 Trust test= 1.43D+00 RLast= 1.93D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00249 0.00491 0.00977 0.01653 0.02196 Eigenvalues --- 0.03669 0.04134 0.05011 0.05287 0.05712 Eigenvalues --- 0.06520 0.06636 0.07382 0.07458 0.07742 Eigenvalues --- 0.08638 0.09404 0.09530 0.09852 0.11655 Eigenvalues --- 0.11954 0.12243 0.12526 0.12884 0.13493 Eigenvalues --- 0.16014 0.19144 0.19445 0.20542 0.21190 Eigenvalues --- 0.21369 0.21414 0.21676 0.22970 0.27347 Eigenvalues --- 0.34298 0.34307 0.34527 0.34559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.61005069D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93853 -0.99297 -0.19928 0.26767 -0.01395 Iteration 1 RMS(Cart)= 0.00316770 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22200 -0.00003 -0.00009 0.00007 -0.00002 4.22197 R2 4.22216 0.00005 0.00082 -0.00010 0.00072 4.22289 R3 4.22940 -0.00004 0.00030 0.00006 0.00036 4.22976 R4 4.22828 0.00006 -0.00008 -0.00009 -0.00017 4.22811 R5 2.67171 0.00001 0.00011 0.00004 0.00015 2.67187 R6 2.67902 -0.00002 -0.00012 0.00002 -0.00010 2.67892 R7 3.59981 0.00004 0.00018 0.00025 0.00043 3.60024 R8 2.67865 0.00000 0.00000 -0.00003 -0.00003 2.67862 R9 2.67214 -0.00001 0.00000 -0.00008 -0.00008 2.67207 R10 3.60148 -0.00002 -0.00014 -0.00020 -0.00034 3.60114 R11 2.06446 -0.00001 -0.00003 0.00003 -0.00001 2.06445 R12 2.06854 0.00002 0.00000 0.00005 0.00005 2.06859 R13 2.92314 0.00002 -0.00001 0.00014 0.00013 2.92327 R14 2.06447 0.00000 0.00007 -0.00006 0.00001 2.06448 R15 2.06871 -0.00001 -0.00008 0.00003 -0.00005 2.06866 A1 1.52201 0.00000 -0.00011 0.00014 0.00003 1.52204 A2 1.57299 -0.00010 0.00036 -0.00022 0.00014 1.57313 A3 1.57264 0.00000 -0.00068 0.00018 -0.00050 1.57214 A4 1.78622 0.00010 0.00017 0.00031 0.00048 1.78669 A5 1.97198 -0.00001 0.00023 -0.00027 -0.00003 1.97194 A6 2.12850 0.00005 0.00007 0.00038 0.00044 2.12894 A7 1.89719 0.00000 0.00053 -0.00015 0.00038 1.89757 A8 1.79691 0.00001 -0.00011 0.00008 -0.00003 1.79688 A9 1.81715 -0.00001 -0.00070 -0.00003 -0.00072 1.81642 A10 1.82351 -0.00006 -0.00021 -0.00005 -0.00026 1.82325 A11 2.13008 0.00001 0.00105 0.00012 0.00117 2.13125 A12 1.97013 -0.00001 -0.00104 -0.00009 -0.00113 1.96900 A13 1.89883 -0.00001 -0.00035 -0.00027 -0.00061 1.89822 A14 1.79596 0.00002 0.00026 0.00017 0.00043 1.79639 A15 1.82433 -0.00001 0.00030 -0.00006 0.00025 1.82458 A16 1.81547 0.00001 -0.00034 0.00016 -0.00018 1.81528 A17 1.93960 0.00000 0.00052 -0.00002 0.00050 1.94010 A18 1.86877 -0.00001 -0.00031 -0.00005 -0.00036 1.86841 A19 1.88450 0.00001 0.00008 -0.00016 -0.00008 1.88441 A20 1.89758 0.00000 0.00000 -0.00002 -0.00002 1.89756 A21 1.94210 -0.00001 0.00003 0.00015 0.00017 1.94228 A22 1.93012 0.00000 -0.00034 0.00011 -0.00023 1.92989 A23 1.88433 -0.00001 0.00010 -0.00007 0.00003 1.88436 A24 1.94060 0.00000 -0.00028 -0.00016 -0.00043 1.94017 A25 1.86789 0.00002 0.00015 0.00024 0.00039 1.86827 A26 1.94259 0.00001 -0.00021 0.00006 -0.00015 1.94244 A27 1.92971 -0.00001 0.00024 -0.00011 0.00012 1.92983 A28 1.89750 0.00000 0.00002 0.00004 0.00006 1.89756 A29 3.35921 0.00000 0.00053 0.00008 0.00061 3.35982 A30 3.35886 0.00010 -0.00051 0.00049 -0.00002 3.35884 A31 3.52467 -0.00003 -0.00264 0.00096 -0.00168 3.52298 A32 3.52250 0.00002 0.00202 -0.00010 0.00192 3.52441 D1 -2.21729 0.00002 0.00287 0.00125 0.00411 -2.21317 D2 1.91082 -0.00004 0.00273 0.00105 0.00378 1.91460 D3 -0.20946 0.00000 0.00247 0.00097 0.00344 -0.20602 D4 1.35793 0.00007 0.00437 0.00139 0.00576 1.36369 D5 -0.79715 0.00002 0.00424 0.00119 0.00543 -0.79172 D6 -2.91743 0.00005 0.00398 0.00111 0.00509 -2.91234 D7 1.92925 -0.00003 -0.00141 -0.00148 -0.00290 1.92636 D8 -2.20072 0.00000 -0.00112 -0.00122 -0.00234 -2.20306 D9 -0.19498 0.00000 -0.00235 -0.00124 -0.00359 -0.19857 D10 -0.77670 -0.00006 -0.00352 -0.00059 -0.00411 -0.78081 D11 1.37651 -0.00003 -0.00323 -0.00032 -0.00355 1.37296 D12 -2.90093 -0.00003 -0.00446 -0.00035 -0.00480 -2.90574 D13 0.67153 0.00000 -0.00213 -0.00043 -0.00256 0.66897 D14 2.80716 0.00000 -0.00250 -0.00050 -0.00300 2.80416 D15 -1.40613 0.00001 -0.00254 -0.00039 -0.00293 -1.40906 D16 2.77777 -0.00001 -0.00197 -0.00083 -0.00281 2.77497 D17 -1.36978 -0.00002 -0.00235 -0.00090 -0.00325 -1.37303 D18 0.70011 -0.00001 -0.00239 -0.00079 -0.00318 0.69694 D19 -1.62606 -0.00003 -0.00241 -0.00077 -0.00318 -1.62924 D20 0.50957 -0.00003 -0.00278 -0.00084 -0.00362 0.50595 D21 2.57947 -0.00002 -0.00282 -0.00073 -0.00355 2.57592 D22 2.79435 0.00001 0.00214 0.00140 0.00354 2.79789 D23 -1.41886 0.00001 0.00224 0.00133 0.00357 -1.41529 D24 0.65985 0.00001 0.00172 0.00134 0.00307 0.66291 D25 0.49317 0.00002 0.00085 0.00147 0.00232 0.49549 D26 2.56314 0.00002 0.00095 0.00140 0.00235 2.56549 D27 -1.64133 0.00002 0.00043 0.00141 0.00184 -1.63949 D28 -1.38484 0.00000 0.00058 0.00125 0.00182 -1.38302 D29 0.68513 0.00000 0.00068 0.00118 0.00186 0.68699 D30 2.76384 0.00000 0.00016 0.00119 0.00135 2.76519 D31 -0.81938 -0.00001 0.00025 -0.00063 -0.00038 -0.81976 D32 -2.95379 0.00000 0.00066 -0.00043 0.00023 -2.95356 D33 1.21854 0.00000 0.00062 -0.00045 0.00017 1.21871 D34 -2.95235 -0.00002 -0.00047 -0.00059 -0.00106 -2.95341 D35 1.19643 -0.00001 -0.00006 -0.00038 -0.00045 1.19598 D36 -0.91442 -0.00001 -0.00011 -0.00040 -0.00051 -0.91493 D37 1.21993 -0.00001 -0.00026 -0.00073 -0.00099 1.21894 D38 -0.91448 0.00000 0.00015 -0.00053 -0.00038 -0.91486 D39 -3.02534 -0.00001 0.00011 -0.00055 -0.00044 -3.02578 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.012309 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-7.602222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.060309 -0.046294 0.016982 2 15 0 0.007847 0.000815 2.249618 3 1 0 1.320897 0.123691 2.759408 4 1 0 -0.543782 -1.038955 3.039707 5 15 0 -1.542420 1.621898 0.136014 6 1 0 -1.229080 2.939472 -0.282351 7 1 0 -2.738629 1.343607 -0.564719 8 17 0 0.516530 0.609218 -2.043970 9 17 0 0.586162 -2.188186 0.037221 10 6 0 -2.103069 1.815536 1.946995 11 1 0 -2.539866 2.801590 2.121291 12 1 0 -2.868888 1.054845 2.129016 13 6 0 -0.873666 1.577469 2.855223 14 1 0 -1.166570 1.487519 3.903849 15 1 0 -0.159319 2.401398 2.759366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234172 0.000000 3 H 3.075309 1.413890 0.000000 4 H 3.218072 1.417624 2.215251 0.000000 5 P 2.234655 3.081973 4.162379 4.063108 0.000000 6 H 3.220314 4.071432 4.866550 5.228153 1.417467 7 H 3.073044 4.155323 5.386814 4.846220 1.413997 8 Cl 2.238294 4.366212 4.894403 5.448348 3.164984 9 Cl 2.237417 3.165577 3.646219 3.407700 4.365473 10 C 3.371087 2.800134 3.904599 3.431255 1.905643 11 H 4.322819 3.788356 4.741711 4.424661 2.515531 12 H 3.682569 3.066126 4.338058 3.258755 2.460310 13 C 3.369535 1.905166 2.634152 2.643584 2.800590 14 H 4.322514 2.515158 3.058964 2.741839 3.788918 15 H 3.677182 2.459794 2.716430 3.473102 3.066360 6 7 8 9 10 6 H 0.000000 7 H 2.214780 0.000000 8 Cl 3.403019 3.650146 0.000000 9 Cl 5.448863 4.887753 3.487359 0.000000 10 C 2.645198 2.633507 4.923951 5.187387 0.000000 11 H 2.741289 3.062658 5.612258 6.246059 1.092462 12 H 3.472100 2.712298 5.391980 5.179790 1.094651 13 C 3.438857 3.902407 5.183844 4.924671 1.546927 14 H 4.431291 4.739217 6.243459 5.615486 2.194061 15 H 3.268938 4.338353 5.171143 5.387959 2.186629 11 12 13 14 15 11 H 0.000000 12 H 1.777479 0.000000 13 C 2.193935 2.186647 0.000000 14 H 2.605808 2.497024 1.092474 0.000000 15 H 2.496858 3.090682 1.094687 1.777518 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 0.552292 0.000428 -0.000126 2 15 0 -1.065640 1.482481 -0.421243 3 1 0 -0.928927 2.105436 -1.683115 4 1 0 -1.328465 2.573491 0.444943 5 15 0 -1.065800 -1.481069 0.424881 6 1 0 -1.324474 -2.580702 -0.431336 7 1 0 -0.930311 -2.092393 1.692679 8 17 0 1.953704 -1.670362 -0.504571 9 17 0 1.956286 1.668255 0.503053 10 6 0 -2.729190 -0.557587 0.533470 11 1 0 -3.569667 -1.241210 0.393004 12 1 0 -2.791590 -0.125651 1.537362 13 6 0 -2.726941 0.557332 -0.538879 14 1 0 -3.569015 1.239976 -0.403205 15 1 0 -2.783169 0.125241 -1.543108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304325 0.8077900 0.5361001 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0086503694 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000068 -0.000523 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975440 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000010851 0.000119132 -0.000104332 2 15 0.000013231 -0.000052757 -0.000006342 3 1 0.000020138 0.000031976 -0.000033885 4 1 0.000032928 0.000040453 0.000015241 5 15 -0.000078518 -0.000070087 -0.000010448 6 1 0.000009664 0.000000747 0.000031265 7 1 -0.000002374 -0.000001730 -0.000004767 8 17 -0.000031584 -0.000017427 0.000056729 9 17 0.000015466 -0.000059356 0.000044684 10 6 0.000041881 -0.000000812 -0.000019657 11 1 -0.000014411 -0.000014714 0.000006613 12 1 0.000003345 -0.000024904 0.000006308 13 6 -0.000017523 0.000029664 0.000035378 14 1 -0.000000642 0.000018777 -0.000001942 15 1 -0.000002453 0.000001038 -0.000014847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119132 RMS 0.000037296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065501 RMS 0.000018613 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.67D-06 DEPred=-7.60D-07 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.2000D+00 5.7985D-02 Trust test= 2.19D+00 RLast= 1.93D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00245 0.00343 0.00982 0.01739 0.02323 Eigenvalues --- 0.03794 0.04118 0.05028 0.05206 0.05769 Eigenvalues --- 0.06375 0.06656 0.07357 0.07497 0.07727 Eigenvalues --- 0.08885 0.09019 0.09528 0.09908 0.11037 Eigenvalues --- 0.11916 0.12001 0.12398 0.13146 0.13353 Eigenvalues --- 0.15229 0.19145 0.19277 0.20499 0.21193 Eigenvalues --- 0.21321 0.21434 0.21616 0.22411 0.27355 Eigenvalues --- 0.34258 0.34306 0.34524 0.34562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.07750610D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04063 -1.48551 0.14584 0.49264 -0.19360 Iteration 1 RMS(Cart)= 0.00209533 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22197 -0.00001 0.00005 0.00013 0.00018 4.22215 R2 4.22289 -0.00002 0.00025 -0.00023 0.00002 4.22291 R3 4.22976 -0.00007 -0.00032 -0.00007 -0.00039 4.22937 R4 4.22811 0.00006 0.00030 0.00026 0.00057 4.22867 R5 2.67187 0.00000 0.00009 -0.00003 0.00005 2.67192 R6 2.67892 -0.00002 -0.00013 -0.00003 -0.00016 2.67877 R7 3.60024 0.00002 0.00036 -0.00001 0.00036 3.60060 R8 2.67862 0.00001 0.00001 0.00002 0.00004 2.67866 R9 2.67207 -0.00001 -0.00010 0.00001 -0.00009 2.67198 R10 3.60114 -0.00001 -0.00029 0.00000 -0.00029 3.60085 R11 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R12 2.06859 0.00001 0.00007 -0.00001 0.00005 2.06864 R13 2.92327 -0.00001 0.00011 -0.00014 -0.00004 2.92323 R14 2.06448 0.00000 -0.00002 0.00001 -0.00001 2.06447 R15 2.06866 -0.00001 -0.00004 0.00000 -0.00003 2.06863 A1 1.52204 0.00000 0.00008 -0.00010 -0.00002 1.52202 A2 1.57313 -0.00006 -0.00029 -0.00013 -0.00042 1.57271 A3 1.57214 0.00001 0.00008 -0.00001 0.00008 1.57222 A4 1.78669 0.00005 0.00066 -0.00005 0.00062 1.78731 A5 1.97194 -0.00002 -0.00035 -0.00004 -0.00039 1.97155 A6 2.12894 0.00003 0.00073 -0.00020 0.00053 2.12948 A7 1.89757 0.00000 0.00005 0.00010 0.00015 1.89772 A8 1.79688 0.00001 0.00010 0.00002 0.00012 1.79700 A9 1.81642 0.00001 -0.00024 0.00010 -0.00014 1.81628 A10 1.82325 -0.00002 -0.00043 0.00006 -0.00038 1.82287 A11 2.13125 0.00000 0.00037 -0.00024 0.00013 2.13138 A12 1.96900 0.00001 -0.00037 0.00037 0.00000 1.96901 A13 1.89822 0.00000 -0.00045 0.00001 -0.00044 1.89778 A14 1.79639 0.00001 0.00035 0.00001 0.00036 1.79674 A15 1.82458 -0.00002 -0.00003 -0.00024 -0.00027 1.82432 A16 1.81528 0.00002 0.00014 0.00010 0.00024 1.81553 A17 1.94010 0.00000 0.00026 0.00003 0.00029 1.94039 A18 1.86841 -0.00001 -0.00030 0.00012 -0.00018 1.86822 A19 1.88441 0.00001 -0.00002 -0.00007 -0.00009 1.88432 A20 1.89756 0.00000 -0.00003 0.00002 -0.00001 1.89755 A21 1.94228 -0.00001 0.00015 -0.00005 0.00010 1.94238 A22 1.92989 0.00001 -0.00007 -0.00005 -0.00012 1.92977 A23 1.88436 -0.00001 -0.00024 -0.00007 -0.00031 1.88405 A24 1.94017 0.00001 -0.00005 0.00007 0.00002 1.94019 A25 1.86827 0.00000 0.00023 0.00000 0.00023 1.86850 A26 1.94244 0.00001 -0.00005 0.00001 -0.00004 1.94240 A27 1.92983 0.00000 0.00003 -0.00002 0.00002 1.92985 A28 1.89756 0.00000 0.00009 0.00001 0.00010 1.89766 A29 3.35982 -0.00001 0.00037 -0.00018 0.00019 3.36002 A30 3.35884 0.00006 0.00074 -0.00005 0.00069 3.35953 A31 3.52298 0.00001 0.00022 -0.00017 0.00006 3.52304 A32 3.52441 0.00000 0.00083 -0.00045 0.00038 3.52479 D1 -2.21317 -0.00001 0.00199 0.00035 0.00234 -2.21084 D2 1.91460 -0.00002 0.00153 0.00054 0.00206 1.91667 D3 -0.20602 0.00000 0.00152 0.00051 0.00204 -0.20398 D4 1.36369 0.00002 0.00304 -0.00009 0.00295 1.36664 D5 -0.79172 0.00001 0.00258 0.00010 0.00268 -0.78904 D6 -2.91234 0.00002 0.00258 0.00007 0.00265 -2.90969 D7 1.92636 -0.00003 -0.00201 -0.00110 -0.00311 1.92325 D8 -2.20306 -0.00002 -0.00153 -0.00093 -0.00245 -2.20551 D9 -0.19857 0.00000 -0.00184 -0.00059 -0.00242 -0.20099 D10 -0.78081 -0.00003 -0.00163 -0.00134 -0.00298 -0.78379 D11 1.37296 -0.00001 -0.00115 -0.00117 -0.00232 1.37064 D12 -2.90574 0.00001 -0.00146 -0.00083 -0.00229 -2.90803 D13 0.66897 0.00000 -0.00088 -0.00032 -0.00119 0.66778 D14 2.80416 0.00000 -0.00113 -0.00031 -0.00144 2.80273 D15 -1.40906 0.00001 -0.00091 -0.00026 -0.00117 -1.41023 D16 2.77497 -0.00002 -0.00139 -0.00026 -0.00165 2.77331 D17 -1.37303 -0.00002 -0.00165 -0.00025 -0.00189 -1.37492 D18 0.69694 -0.00001 -0.00143 -0.00020 -0.00163 0.69531 D19 -1.62924 -0.00002 -0.00152 -0.00018 -0.00170 -1.63094 D20 0.50595 -0.00001 -0.00177 -0.00017 -0.00194 0.50401 D21 2.57592 -0.00001 -0.00155 -0.00012 -0.00167 2.57424 D22 2.79789 -0.00001 0.00227 0.00049 0.00277 2.80066 D23 -1.41529 -0.00001 0.00219 0.00062 0.00281 -1.41248 D24 0.66291 0.00000 0.00193 0.00058 0.00252 0.66543 D25 0.49549 0.00002 0.00212 0.00095 0.00307 0.49856 D26 2.56549 0.00001 0.00204 0.00107 0.00311 2.56860 D27 -1.63949 0.00003 0.00178 0.00103 0.00282 -1.63667 D28 -1.38302 0.00001 0.00170 0.00099 0.00269 -1.38033 D29 0.68699 0.00001 0.00162 0.00111 0.00273 0.68972 D30 2.76519 0.00002 0.00136 0.00107 0.00244 2.76762 D31 -0.81976 0.00000 -0.00072 -0.00010 -0.00083 -0.82059 D32 -2.95356 -0.00001 -0.00046 -0.00015 -0.00062 -2.95418 D33 1.21871 -0.00001 -0.00056 -0.00016 -0.00072 1.21799 D34 -2.95341 0.00000 -0.00113 -0.00007 -0.00119 -2.95460 D35 1.19598 -0.00001 -0.00087 -0.00012 -0.00098 1.19500 D36 -0.91493 -0.00001 -0.00097 -0.00012 -0.00109 -0.91602 D37 1.21894 0.00000 -0.00114 -0.00003 -0.00117 1.21777 D38 -0.91486 -0.00001 -0.00088 -0.00007 -0.00096 -0.91582 D39 -3.02578 -0.00001 -0.00098 -0.00008 -0.00106 -3.02684 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007166 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-2.458547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.060987 -0.046694 0.016765 2 15 0 0.008707 0.001454 2.249425 3 1 0 1.322172 0.126433 2.757713 4 1 0 -0.540908 -1.038191 3.040934 5 15 0 -1.541517 1.622900 0.136014 6 1 0 -1.226255 2.940875 -0.279706 7 1 0 -2.737169 1.346665 -0.566388 8 17 0 0.515305 0.607302 -2.044597 9 17 0 0.582369 -2.189821 0.038625 10 6 0 -2.103463 1.814428 1.946656 11 1 0 -2.542051 2.799562 2.121643 12 1 0 -2.868086 1.052235 2.127587 13 6 0 -0.874191 1.577450 2.855314 14 1 0 -1.167461 1.486938 3.903783 15 1 0 -0.160630 2.402087 2.759880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234266 0.000000 3 H 3.075044 1.413919 0.000000 4 H 3.218539 1.417542 2.215317 0.000000 5 P 2.234666 3.082011 4.160941 4.064626 0.000000 6 H 3.220452 4.069623 4.862250 5.227745 1.417488 7 H 3.073022 4.156709 5.386730 4.850142 1.413952 8 Cl 2.238088 4.366042 4.893307 5.448473 3.164968 9 Cl 2.237718 3.165188 3.647709 3.406151 4.365458 10 C 3.370454 2.799966 3.904115 3.431684 1.905489 11 H 4.322888 3.788417 4.741563 4.424706 2.515616 12 H 3.680084 3.065114 4.337329 3.258810 2.460042 13 C 3.369941 1.905354 2.634195 2.643314 2.800353 14 H 4.322640 2.515340 3.059856 2.741049 3.788731 15 H 3.678469 2.460138 2.716120 3.472623 3.065721 6 7 8 9 10 6 H 0.000000 7 H 2.215074 0.000000 8 Cl 3.404914 3.648335 0.000000 9 Cl 5.449450 4.887956 3.488296 0.000000 10 C 2.644818 2.633586 4.923941 5.185392 0.000000 11 H 2.741854 3.061779 5.613465 6.244591 1.092460 12 H 3.472410 2.713177 5.390030 5.174972 1.094680 13 C 3.436746 3.902818 5.184690 4.924189 1.546909 14 H 4.429330 4.739840 6.244092 5.614260 2.194014 15 H 3.265720 4.337801 5.173117 5.389146 2.186613 11 12 13 14 15 11 H 0.000000 12 H 1.777494 0.000000 13 C 2.193989 2.186562 0.000000 14 H 2.605475 2.497191 1.092469 0.000000 15 H 2.497298 3.090665 1.094670 1.777560 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 0.552450 0.000319 -0.000534 2 15 0 -1.065900 1.481712 -0.422865 3 1 0 -0.930037 2.101876 -1.686235 4 1 0 -1.328477 2.574432 0.441102 5 15 0 -1.065334 -1.481631 0.424121 6 1 0 -1.325770 -2.579591 -0.433741 7 1 0 -0.928472 -2.094840 1.690811 8 17 0 1.954603 -1.669841 -0.504093 9 17 0 1.954691 1.669604 0.504032 10 6 0 -2.727975 -0.557484 0.535778 11 1 0 -3.569249 -1.240683 0.398060 12 1 0 -2.787598 -0.124543 1.539436 13 6 0 -2.727612 0.556537 -0.537481 14 1 0 -3.569434 1.239290 -0.400835 15 1 0 -2.785532 0.123638 -1.541248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300927 0.8078987 0.5361484 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0056941256 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000015 -0.000197 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975531 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000009627 0.000060256 -0.000037823 2 15 0.000006026 0.000027993 0.000026970 3 1 0.000015488 0.000014606 -0.000025254 4 1 0.000034207 0.000005414 0.000007326 5 15 -0.000044998 -0.000089942 -0.000006531 6 1 -0.000000354 -0.000005594 0.000016349 7 1 -0.000013757 0.000007719 -0.000003471 8 17 -0.000014055 -0.000016032 0.000020251 9 17 0.000020394 -0.000008749 0.000012051 10 6 0.000006761 -0.000003973 0.000003768 11 1 -0.000010343 -0.000006774 -0.000003461 12 1 0.000001872 -0.000009805 0.000005870 13 6 -0.000005918 0.000003906 -0.000005495 14 1 0.000009101 0.000014971 -0.000001015 15 1 0.000005203 0.000006003 -0.000009534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089942 RMS 0.000022202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026933 RMS 0.000010046 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -9.14D-07 DEPred=-2.46D-07 R= 3.72D+00 Trust test= 3.72D+00 RLast= 1.35D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00218 0.00274 0.00936 0.01684 0.02242 Eigenvalues --- 0.03744 0.04498 0.04600 0.05071 0.05761 Eigenvalues --- 0.06282 0.06702 0.07063 0.07486 0.07623 Eigenvalues --- 0.08715 0.09522 0.09654 0.09769 0.10517 Eigenvalues --- 0.11910 0.12043 0.12399 0.13122 0.13347 Eigenvalues --- 0.14668 0.19099 0.19319 0.20622 0.21194 Eigenvalues --- 0.21301 0.21423 0.21642 0.22343 0.27389 Eigenvalues --- 0.34259 0.34309 0.34525 0.34577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.87715175D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08052 -1.48774 0.30317 0.28675 -0.18270 Iteration 1 RMS(Cart)= 0.00132550 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22215 0.00001 0.00020 0.00002 0.00022 4.22237 R2 4.22291 -0.00003 -0.00034 0.00000 -0.00034 4.22256 R3 4.22937 -0.00003 -0.00030 -0.00004 -0.00034 4.22903 R4 4.22867 0.00001 0.00041 -0.00006 0.00035 4.22902 R5 2.67192 0.00000 -0.00001 0.00001 0.00000 2.67192 R6 2.67877 0.00000 -0.00007 0.00001 -0.00006 2.67871 R7 3.60060 -0.00001 0.00019 -0.00006 0.00013 3.60073 R8 2.67866 0.00000 0.00003 0.00002 0.00005 2.67871 R9 2.67198 0.00000 -0.00005 0.00000 -0.00005 2.67193 R10 3.60085 -0.00001 -0.00016 -0.00003 -0.00018 3.60067 R11 2.06445 0.00000 0.00001 0.00000 0.00001 2.06446 R12 2.06864 0.00000 0.00003 -0.00001 0.00002 2.06866 R13 2.92323 0.00000 -0.00008 0.00010 0.00002 2.92325 R14 2.06447 0.00000 -0.00003 0.00001 -0.00002 2.06445 R15 2.06863 0.00000 0.00001 0.00000 0.00001 2.06863 A1 1.52202 0.00000 -0.00002 0.00001 0.00000 1.52202 A2 1.57271 -0.00001 -0.00036 -0.00003 -0.00039 1.57232 A3 1.57222 0.00001 0.00020 0.00007 0.00027 1.57249 A4 1.78731 0.00000 0.00028 -0.00009 0.00019 1.78750 A5 1.97155 -0.00001 -0.00034 -0.00011 -0.00045 1.97110 A6 2.12948 0.00000 0.00020 0.00003 0.00023 2.12971 A7 1.89772 -0.00001 0.00002 0.00000 0.00001 1.89774 A8 1.79700 0.00000 0.00010 -0.00005 0.00005 1.79705 A9 1.81628 0.00001 0.00010 0.00000 0.00010 1.81639 A10 1.82287 0.00001 -0.00008 0.00015 0.00007 1.82294 A11 2.13138 -0.00001 -0.00022 -0.00025 -0.00047 2.13091 A12 1.96901 0.00002 0.00038 0.00035 0.00072 1.96973 A13 1.89778 0.00001 -0.00018 0.00003 -0.00015 1.89763 A14 1.79674 0.00000 0.00014 0.00000 0.00014 1.79688 A15 1.82432 -0.00002 -0.00033 -0.00022 -0.00055 1.82377 A16 1.81553 0.00001 0.00027 0.00010 0.00037 1.81589 A17 1.94039 0.00000 0.00004 -0.00003 0.00001 1.94040 A18 1.86822 0.00000 0.00003 -0.00003 0.00000 1.86822 A19 1.88432 0.00000 -0.00012 -0.00002 -0.00014 1.88418 A20 1.89755 0.00000 0.00001 -0.00001 0.00000 1.89755 A21 1.94238 0.00000 0.00003 0.00005 0.00007 1.94245 A22 1.92977 0.00001 0.00001 0.00004 0.00006 1.92982 A23 1.88405 0.00001 -0.00021 0.00008 -0.00013 1.88391 A24 1.94019 0.00000 0.00009 -0.00002 0.00007 1.94025 A25 1.86850 -0.00001 0.00011 -0.00009 0.00002 1.86852 A26 1.94240 0.00000 0.00005 -0.00002 0.00003 1.94244 A27 1.92985 0.00000 -0.00008 0.00010 0.00002 1.92987 A28 1.89766 0.00000 0.00005 -0.00006 -0.00001 1.89765 A29 3.36002 -0.00001 -0.00008 -0.00012 -0.00019 3.35982 A30 3.35953 0.00001 0.00048 -0.00002 0.00046 3.35999 A31 3.52304 0.00002 0.00072 -0.00010 0.00062 3.52366 A32 3.52479 0.00000 -0.00054 0.00005 -0.00049 3.52430 D1 -2.21084 -0.00001 0.00115 0.00014 0.00129 -2.20955 D2 1.91667 0.00001 0.00116 0.00030 0.00146 1.91813 D3 -0.20398 0.00000 0.00109 0.00007 0.00117 -0.20281 D4 1.36664 -0.00001 0.00088 0.00017 0.00105 1.36768 D5 -0.78904 0.00001 0.00088 0.00033 0.00122 -0.78782 D6 -2.90969 0.00000 0.00082 0.00011 0.00093 -2.90876 D7 1.92325 -0.00002 -0.00220 -0.00050 -0.00269 1.92056 D8 -2.20551 -0.00002 -0.00180 -0.00037 -0.00217 -2.20768 D9 -0.20099 0.00000 -0.00138 -0.00003 -0.00140 -0.20240 D10 -0.78379 -0.00001 -0.00160 -0.00063 -0.00223 -0.78602 D11 1.37064 -0.00001 -0.00121 -0.00050 -0.00171 1.36893 D12 -2.90803 0.00002 -0.00079 -0.00016 -0.00094 -2.90897 D13 0.66778 0.00000 -0.00055 -0.00013 -0.00067 0.66710 D14 2.80273 0.00001 -0.00057 -0.00011 -0.00068 2.80205 D15 -1.41023 0.00000 -0.00040 -0.00024 -0.00064 -1.41087 D16 2.77331 -0.00001 -0.00087 -0.00025 -0.00113 2.77218 D17 -1.37492 -0.00001 -0.00090 -0.00024 -0.00114 -1.37605 D18 0.69531 -0.00001 -0.00073 -0.00037 -0.00109 0.69421 D19 -1.63094 -0.00001 -0.00075 -0.00026 -0.00102 -1.63195 D20 0.50401 0.00000 -0.00078 -0.00024 -0.00102 0.50299 D21 2.57424 0.00000 -0.00060 -0.00038 -0.00098 2.57326 D22 2.80066 -0.00002 0.00150 -0.00006 0.00144 2.80210 D23 -1.41248 -0.00002 0.00155 -0.00010 0.00144 -1.41104 D24 0.66543 -0.00001 0.00152 -0.00008 0.00143 0.66686 D25 0.49856 0.00001 0.00212 0.00038 0.00250 0.50106 D26 2.56860 0.00001 0.00217 0.00033 0.00250 2.57111 D27 -1.63667 0.00002 0.00214 0.00035 0.00249 -1.63418 D28 -1.38033 0.00001 0.00199 0.00042 0.00241 -1.37792 D29 0.68972 0.00001 0.00204 0.00037 0.00241 0.69213 D30 2.76762 0.00002 0.00201 0.00039 0.00240 2.77002 D31 -0.82059 0.00000 -0.00058 0.00012 -0.00046 -0.82105 D32 -2.95418 -0.00001 -0.00058 0.00010 -0.00048 -2.95465 D33 1.21799 0.00000 -0.00062 0.00012 -0.00051 1.21748 D34 -2.95460 0.00001 -0.00057 0.00014 -0.00043 -2.95503 D35 1.19500 0.00000 -0.00057 0.00012 -0.00045 1.19455 D36 -0.91602 0.00000 -0.00061 0.00014 -0.00047 -0.91650 D37 1.21777 0.00001 -0.00061 0.00009 -0.00052 1.21725 D38 -0.91582 0.00000 -0.00060 0.00007 -0.00053 -0.91635 D39 -3.02684 0.00000 -0.00065 0.00009 -0.00056 -3.02740 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005070 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-9.972355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.061847 -0.047101 0.016593 2 15 0 0.009063 0.001782 2.249317 3 1 0 1.322941 0.127950 2.756244 4 1 0 -0.539014 -1.037968 3.041701 5 15 0 -1.541344 1.623149 0.136051 6 1 0 -1.223994 2.941341 -0.277471 7 1 0 -2.736754 1.349348 -0.567665 8 17 0 0.514754 0.606008 -2.044768 9 17 0 0.581031 -2.190552 0.039693 10 6 0 -2.103908 1.813708 1.946502 11 1 0 -2.543348 2.798440 2.121655 12 1 0 -2.867964 1.050835 2.127012 13 6 0 -0.874565 1.577432 2.855260 14 1 0 -1.167818 1.486837 3.903718 15 1 0 -0.161396 2.402411 2.759807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234384 0.000000 3 H 3.074731 1.413919 0.000000 4 H 3.218817 1.417512 2.215339 0.000000 5 P 2.234484 3.081961 4.159947 4.065589 0.000000 6 H 3.219913 4.067689 4.858546 5.226949 1.417512 7 H 3.073525 4.158225 5.387143 4.853541 1.413927 8 Cl 2.237907 4.365774 4.891976 5.448417 3.165136 9 Cl 2.237902 3.164793 3.647675 3.405144 4.365555 10 C 3.370040 2.799897 3.903941 3.432261 1.905393 11 H 4.322758 3.788455 4.741562 4.425140 2.515540 12 H 3.678807 3.064760 4.337203 3.259411 2.459957 13 C 3.370111 1.905424 2.634356 2.643421 2.800139 14 H 4.322716 2.515448 3.060580 2.741005 3.788590 15 H 3.679027 2.460218 2.715960 3.472501 3.065224 6 7 8 9 10 6 H 0.000000 7 H 2.215196 0.000000 8 Cl 3.405930 3.647834 0.000000 9 Cl 5.449314 4.889527 3.488570 0.000000 10 C 2.644212 2.633848 4.924039 5.184488 0.000000 11 H 2.741701 3.060999 5.614074 6.243905 1.092466 12 H 3.472490 2.714334 5.389285 5.172915 1.094688 13 C 3.434582 3.903356 5.184993 4.923808 1.546917 14 H 4.427311 4.740646 6.244309 5.613586 2.194038 15 H 3.262609 4.337450 5.173798 5.389390 2.186638 11 12 13 14 15 11 H 0.000000 12 H 1.777506 0.000000 13 C 2.194054 2.186616 0.000000 14 H 2.605404 2.497454 1.092460 0.000000 15 H 2.497553 3.090743 1.094674 1.777552 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 0.552477 0.000031 -0.000269 2 15 0 -1.065757 1.481439 -0.423614 3 1 0 -0.929648 2.099934 -1.687776 4 1 0 -1.327901 2.575300 0.438993 5 15 0 -1.065382 -1.481775 0.423645 6 1 0 -1.326964 -2.577834 -0.436338 7 1 0 -0.928460 -2.097443 1.689107 8 17 0 1.954935 -1.669582 -0.503987 9 17 0 1.954079 1.670119 0.504235 10 6 0 -2.727519 -0.557099 0.536767 11 1 0 -3.569173 -1.240071 0.400209 12 1 0 -2.785908 -0.123775 1.540342 13 6 0 -2.727763 0.556490 -0.536951 14 1 0 -3.569421 1.239383 -0.400066 15 1 0 -2.786341 0.123207 -1.540517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300124 0.8079625 0.5361817 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0188819229 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000010 -0.000039 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975560 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000013413 0.000009369 0.000009190 2 15 -0.000006627 0.000039923 0.000012448 3 1 0.000012256 0.000014968 -0.000012298 4 1 0.000032705 -0.000000796 0.000008026 5 15 -0.000033142 -0.000054653 -0.000007757 6 1 -0.000008410 -0.000010864 0.000001664 7 1 -0.000017349 -0.000001575 0.000001490 8 17 -0.000013452 -0.000008218 -0.000006478 9 17 0.000016743 0.000008934 -0.000003319 10 6 -0.000008196 0.000001767 0.000010903 11 1 -0.000005405 -0.000007389 -0.000001204 12 1 0.000006036 -0.000007696 0.000012912 13 6 0.000003884 -0.000003351 -0.000017500 14 1 0.000007862 0.000010919 0.000001570 15 1 -0.000000318 0.000008663 -0.000009648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054653 RMS 0.000015151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016977 RMS 0.000006556 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -2.84D-07 DEPred=-9.97D-08 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.33D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00198 0.00261 0.00945 0.01430 0.02073 Eigenvalues --- 0.03022 0.04125 0.04454 0.05047 0.05657 Eigenvalues --- 0.06440 0.06660 0.07008 0.07482 0.07586 Eigenvalues --- 0.08529 0.09326 0.09519 0.09817 0.11393 Eigenvalues --- 0.11928 0.12084 0.12476 0.12605 0.13285 Eigenvalues --- 0.15062 0.19123 0.19425 0.20574 0.21196 Eigenvalues --- 0.21346 0.21414 0.21683 0.22567 0.27377 Eigenvalues --- 0.34271 0.34309 0.34524 0.34581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.49986322D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80819 -1.11290 0.26844 0.09016 -0.05390 Iteration 1 RMS(Cart)= 0.00057283 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22237 0.00000 0.00012 -0.00001 0.00011 4.22248 R2 4.22256 0.00000 -0.00029 0.00010 -0.00019 4.22237 R3 4.22903 0.00000 -0.00011 0.00003 -0.00009 4.22894 R4 4.22902 0.00000 0.00006 0.00003 0.00009 4.22911 R5 2.67192 0.00000 -0.00002 0.00000 -0.00001 2.67191 R6 2.67871 0.00000 0.00001 0.00000 0.00001 2.67872 R7 3.60073 -0.00001 -0.00001 -0.00001 -0.00003 3.60070 R8 2.67871 0.00000 0.00003 0.00000 0.00003 2.67874 R9 2.67193 0.00000 -0.00001 0.00000 -0.00001 2.67193 R10 3.60067 0.00000 -0.00005 0.00004 -0.00001 3.60066 R11 2.06446 0.00000 0.00001 -0.00001 0.00000 2.06446 R12 2.06866 0.00000 -0.00001 0.00000 -0.00001 2.06865 R13 2.92325 0.00000 0.00002 -0.00004 -0.00002 2.92323 R14 2.06445 0.00000 -0.00001 0.00001 0.00000 2.06445 R15 2.06863 0.00000 0.00002 -0.00001 0.00001 2.06864 A1 1.52202 0.00000 0.00000 -0.00004 -0.00004 1.52198 A2 1.57232 0.00001 -0.00011 0.00005 -0.00006 1.57226 A3 1.57249 0.00000 0.00015 -0.00006 0.00009 1.57258 A4 1.78750 -0.00001 -0.00007 0.00000 -0.00006 1.78744 A5 1.97110 -0.00001 -0.00020 -0.00003 -0.00022 1.97088 A6 2.12971 0.00000 -0.00005 0.00006 0.00002 2.12972 A7 1.89774 0.00000 -0.00001 0.00003 0.00002 1.89775 A8 1.79705 0.00000 -0.00001 -0.00005 -0.00006 1.79699 A9 1.81639 0.00000 0.00013 -0.00005 0.00007 1.81646 A10 1.82294 0.00001 0.00020 0.00002 0.00022 1.82316 A11 2.13091 -0.00002 -0.00037 -0.00022 -0.00059 2.13032 A12 1.96973 0.00002 0.00055 0.00020 0.00074 1.97048 A13 1.89763 0.00001 0.00001 0.00003 0.00004 1.89767 A14 1.79688 0.00000 -0.00001 0.00002 0.00001 1.79689 A15 1.82377 -0.00001 -0.00035 -0.00007 -0.00042 1.82335 A16 1.81589 0.00000 0.00021 0.00007 0.00028 1.81618 A17 1.94040 0.00000 -0.00008 0.00003 -0.00005 1.94035 A18 1.86822 0.00000 0.00006 0.00007 0.00013 1.86835 A19 1.88418 -0.00001 -0.00008 -0.00001 -0.00009 1.88409 A20 1.89755 0.00000 0.00001 0.00003 0.00004 1.89759 A21 1.94245 0.00000 0.00001 -0.00003 -0.00001 1.94244 A22 1.92982 0.00000 0.00009 -0.00009 0.00000 1.92982 A23 1.88391 0.00001 0.00001 0.00001 0.00002 1.88394 A24 1.94025 0.00000 0.00004 0.00003 0.00007 1.94033 A25 1.86852 -0.00001 -0.00006 0.00002 -0.00004 1.86848 A26 1.94244 0.00000 0.00004 -0.00004 0.00000 1.94244 A27 1.92987 0.00000 0.00001 -0.00004 -0.00003 1.92984 A28 1.89765 0.00000 -0.00004 0.00002 -0.00003 1.89762 A29 3.35982 0.00000 -0.00017 0.00005 -0.00012 3.35970 A30 3.35999 -0.00001 0.00008 -0.00005 0.00003 3.36002 A31 3.52366 0.00000 0.00041 -0.00016 0.00024 3.52390 A32 3.52430 0.00000 -0.00044 0.00005 -0.00039 3.52391 D1 -2.20955 0.00000 0.00038 -0.00003 0.00035 -2.20920 D2 1.91813 0.00001 0.00065 0.00001 0.00066 1.91879 D3 -0.20281 0.00000 0.00041 -0.00009 0.00032 -0.20249 D4 1.36768 -0.00001 0.00003 -0.00001 0.00002 1.36770 D5 -0.78782 0.00001 0.00029 0.00003 0.00032 -0.78750 D6 -2.90876 -0.00001 0.00006 -0.00008 -0.00002 -2.90878 D7 1.92056 -0.00001 -0.00124 -0.00015 -0.00138 1.91917 D8 -2.20768 -0.00001 -0.00103 -0.00012 -0.00115 -2.20883 D9 -0.20240 0.00001 -0.00046 0.00010 -0.00036 -0.20275 D10 -0.78602 0.00000 -0.00095 -0.00028 -0.00123 -0.78725 D11 1.36893 0.00000 -0.00075 -0.00025 -0.00100 1.36793 D12 -2.90897 0.00001 -0.00018 -0.00003 -0.00020 -2.90917 D13 0.66710 0.00000 -0.00028 0.00008 -0.00020 0.66690 D14 2.80205 0.00001 -0.00020 0.00006 -0.00014 2.80191 D15 -1.41087 0.00000 -0.00027 0.00011 -0.00016 -1.41103 D16 2.77218 0.00000 -0.00045 0.00003 -0.00042 2.77177 D17 -1.37605 0.00000 -0.00036 0.00001 -0.00036 -1.37641 D18 0.69421 0.00000 -0.00043 0.00006 -0.00037 0.69384 D19 -1.63195 0.00000 -0.00035 -0.00003 -0.00039 -1.63234 D20 0.50299 0.00000 -0.00027 -0.00006 -0.00032 0.50267 D21 2.57326 0.00000 -0.00033 -0.00001 -0.00034 2.57292 D22 2.80210 -0.00001 0.00031 -0.00012 0.00020 2.80230 D23 -1.41104 -0.00001 0.00031 -0.00002 0.00029 -1.41075 D24 0.66686 -0.00001 0.00040 -0.00009 0.00031 0.66717 D25 0.50106 0.00000 0.00101 0.00019 0.00120 0.50225 D26 2.57111 0.00001 0.00100 0.00029 0.00129 2.57239 D27 -1.63418 0.00001 0.00110 0.00021 0.00131 -1.63287 D28 -1.37792 0.00001 0.00107 0.00017 0.00124 -1.37669 D29 0.69213 0.00001 0.00106 0.00026 0.00133 0.69346 D30 2.77002 0.00001 0.00116 0.00019 0.00135 2.77137 D31 -0.82105 0.00001 -0.00006 0.00002 -0.00004 -0.82109 D32 -2.95465 0.00000 -0.00015 0.00000 -0.00014 -2.95480 D33 1.21748 0.00000 -0.00013 0.00004 -0.00009 1.21739 D34 -2.95503 0.00001 0.00009 0.00001 0.00010 -2.95493 D35 1.19455 0.00000 0.00000 -0.00001 -0.00001 1.19454 D36 -0.91650 0.00000 0.00002 0.00002 0.00005 -0.91645 D37 1.21725 0.00001 0.00001 0.00005 0.00006 1.21731 D38 -0.91635 0.00000 -0.00008 0.00003 -0.00004 -0.91640 D39 -3.02740 0.00000 -0.00005 0.00007 0.00001 -3.02739 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002627 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-4.087189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.062221 -0.047357 0.016545 2 15 0 0.009093 0.001887 2.249306 3 1 0 1.323139 0.128477 2.755672 4 1 0 -0.538238 -1.038049 3.041967 5 15 0 -1.541472 1.622972 0.136072 6 1 0 -1.222781 2.941196 -0.276368 7 1 0 -2.736839 1.350739 -0.568318 8 17 0 0.514389 0.605459 -2.044856 9 17 0 0.581200 -2.190688 0.039989 10 6 0 -2.104172 1.813471 1.946483 11 1 0 -2.543683 2.798183 2.121560 12 1 0 -2.868129 1.050530 2.127092 13 6 0 -0.874770 1.577410 2.855195 14 1 0 -1.167957 1.486911 3.903681 15 1 0 -0.161721 2.402483 2.759627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234441 0.000000 3 H 3.074566 1.413912 0.000000 4 H 3.218887 1.417516 2.215281 0.000000 5 P 2.234383 3.081870 4.159545 4.065924 0.000000 6 H 3.219339 4.066457 4.856579 5.226312 1.417528 7 H 3.074137 4.159151 5.387601 4.855338 1.413923 8 Cl 2.237861 4.365712 4.891488 5.448385 3.165177 9 Cl 2.237947 3.164771 3.647456 3.404936 4.365658 10 C 3.370000 2.799897 3.903902 3.432696 1.905389 11 H 4.322712 3.788437 4.741491 4.425566 2.515494 12 H 3.678707 3.064799 4.337282 3.259993 2.460055 13 C 3.370169 1.905410 2.634409 2.643627 2.800036 14 H 4.322783 2.515492 3.060854 2.741263 3.788523 15 H 3.679146 2.460175 2.715865 3.472570 3.065027 6 7 8 9 10 6 H 0.000000 7 H 2.215211 0.000000 8 Cl 3.406020 3.647751 0.000000 9 Cl 5.448914 4.890923 3.488478 0.000000 10 C 2.643800 2.634124 4.924118 5.184518 0.000000 11 H 2.741404 3.060694 5.614166 6.243931 1.092466 12 H 3.472522 2.715253 5.389310 5.172946 1.094682 13 C 3.433324 3.903732 5.185070 4.923799 1.546904 14 H 4.426145 4.741171 6.244384 5.613591 2.194029 15 H 3.260878 4.337351 5.173923 5.389395 2.186608 11 12 13 14 15 11 H 0.000000 12 H 1.777523 0.000000 13 C 2.194033 2.186600 0.000000 14 H 2.605381 2.497455 1.092461 0.000000 15 H 2.497489 3.090716 1.094677 1.777539 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.552466 -0.000077 -0.000049 2 15 0 -1.065676 1.481445 -0.423649 3 1 0 -0.929290 2.099495 -1.687992 4 1 0 -1.327457 2.575726 0.438539 5 15 0 -1.065512 -1.481723 0.423439 6 1 0 -1.327455 -2.576551 -0.438026 7 1 0 -0.928933 -2.099110 1.688095 8 17 0 1.954928 -1.669579 -0.503921 9 17 0 1.954177 1.670094 0.504076 10 6 0 -2.727550 -0.556918 0.536908 11 1 0 -3.569244 -1.239843 0.400358 12 1 0 -2.785854 -0.123597 1.540483 13 6 0 -2.727774 0.556668 -0.536795 14 1 0 -3.569402 1.239596 -0.399888 15 1 0 -2.786448 0.123364 -1.540350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300758 0.8079568 0.5361750 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0235011488 Hartrees. Warning! P atom 2 may be hypervalent but has no d functions. Warning! P atom 5 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\2ndyearlab\DPHE_OPTIMISE_321G_SQPLAN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000004 0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975554 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000017920 -0.000009996 0.000016251 2 15 -0.000001049 0.000017948 -0.000003159 3 1 0.000013030 0.000020915 -0.000006148 4 1 0.000026948 0.000006350 0.000010467 5 15 -0.000028828 -0.000015692 -0.000001288 6 1 -0.000015310 -0.000012309 -0.000006391 7 1 -0.000013718 -0.000015459 0.000006110 8 17 -0.000016312 -0.000001951 -0.000010732 9 17 0.000013636 0.000010431 -0.000000515 10 6 -0.000011639 -0.000001606 0.000004920 11 1 -0.000007765 -0.000008260 -0.000000583 12 1 0.000002832 -0.000009185 0.000008617 13 6 0.000011379 0.000002793 -0.000009038 14 1 0.000008878 0.000007704 0.000000140 15 1 -0.000000004 0.000008317 -0.000008652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028828 RMS 0.000011689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010752 RMS 0.000003679 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= 5.19D-08 DEPred=-4.09D-08 R=-1.27D+00 Trust test=-1.27D+00 RLast= 4.40D-03 DXMaxT set to 3.57D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 0 1 -1 0 1 0 Eigenvalues --- 0.00196 0.00269 0.00907 0.01343 0.01991 Eigenvalues --- 0.02646 0.04076 0.04138 0.05024 0.05571 Eigenvalues --- 0.06351 0.06654 0.07032 0.07466 0.07576 Eigenvalues --- 0.08471 0.09003 0.09536 0.09839 0.10917 Eigenvalues --- 0.11927 0.12019 0.12384 0.12634 0.13347 Eigenvalues --- 0.14834 0.19097 0.19147 0.20359 0.21197 Eigenvalues --- 0.21299 0.21425 0.21550 0.22335 0.27489 Eigenvalues --- 0.34251 0.34308 0.34524 0.34570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.97137368D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49914 -0.59719 -0.00314 0.15449 -0.05330 Iteration 1 RMS(Cart)= 0.00016152 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22248 0.00000 0.00001 -0.00002 -0.00001 4.22248 R2 4.22237 0.00001 -0.00002 0.00006 0.00004 4.22241 R3 4.22894 0.00001 0.00005 -0.00001 0.00004 4.22898 R4 4.22911 -0.00001 -0.00006 0.00000 -0.00006 4.22905 R5 2.67191 0.00000 0.00000 0.00001 0.00001 2.67191 R6 2.67872 0.00000 0.00002 0.00000 0.00002 2.67873 R7 3.60070 -0.00001 -0.00004 -0.00001 -0.00005 3.60065 R8 2.67874 0.00000 0.00000 0.00000 0.00000 2.67874 R9 2.67193 0.00000 0.00001 -0.00001 0.00000 2.67193 R10 3.60066 0.00000 0.00003 -0.00002 0.00001 3.60067 R11 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R12 2.06865 0.00000 -0.00001 0.00000 -0.00001 2.06864 R13 2.92323 0.00001 0.00000 0.00003 0.00003 2.92326 R14 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R15 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A1 1.52198 0.00000 -0.00002 0.00000 -0.00001 1.52197 A2 1.57226 0.00001 0.00006 0.00002 0.00008 1.57234 A3 1.57258 -0.00001 -0.00002 -0.00004 -0.00006 1.57252 A4 1.78744 0.00000 -0.00009 0.00003 -0.00006 1.78738 A5 1.97088 0.00000 -0.00003 -0.00004 -0.00007 1.97081 A6 2.12972 0.00000 -0.00004 0.00011 0.00007 2.12979 A7 1.89775 0.00000 0.00001 -0.00001 0.00000 1.89775 A8 1.79699 0.00000 -0.00005 -0.00002 -0.00007 1.79692 A9 1.81646 0.00000 0.00000 -0.00005 -0.00005 1.81640 A10 1.82316 0.00000 0.00013 -0.00001 0.00011 1.82328 A11 2.13032 -0.00001 -0.00020 -0.00009 -0.00029 2.13003 A12 1.97048 0.00001 0.00024 0.00004 0.00028 1.97075 A13 1.89767 0.00000 0.00005 0.00000 0.00005 1.89772 A14 1.79689 0.00000 -0.00002 0.00002 -0.00001 1.79688 A15 1.82335 0.00000 -0.00012 0.00001 -0.00011 1.82324 A16 1.81618 0.00000 0.00007 0.00004 0.00011 1.81629 A17 1.94035 0.00000 -0.00003 -0.00001 -0.00004 1.94031 A18 1.86835 0.00000 0.00006 -0.00002 0.00004 1.86839 A19 1.88409 -0.00001 -0.00003 -0.00001 -0.00003 1.88406 A20 1.89759 0.00000 0.00002 0.00000 0.00001 1.89760 A21 1.94244 0.00000 -0.00001 0.00001 -0.00001 1.94243 A22 1.92982 0.00000 -0.00001 0.00003 0.00003 1.92985 A23 1.88394 0.00001 0.00006 0.00002 0.00007 1.88401 A24 1.94033 0.00000 0.00000 -0.00001 0.00000 1.94032 A25 1.86848 -0.00001 -0.00002 -0.00003 -0.00006 1.86842 A26 1.94244 0.00000 -0.00001 -0.00001 -0.00001 1.94242 A27 1.92984 0.00000 -0.00001 0.00003 0.00002 1.92986 A28 1.89762 0.00000 -0.00002 0.00000 -0.00002 1.89760 A29 3.35970 0.00001 -0.00003 0.00006 0.00003 3.35972 A30 3.36002 -0.00001 -0.00010 -0.00001 -0.00012 3.35990 A31 3.52390 0.00000 -0.00003 0.00002 -0.00001 3.52389 A32 3.52391 0.00000 -0.00008 0.00000 -0.00008 3.52382 D1 -2.20920 0.00000 0.00003 0.00003 0.00006 -2.20914 D2 1.91879 0.00000 0.00018 -0.00001 0.00017 1.91895 D3 -0.20249 0.00000 0.00002 -0.00007 -0.00005 -0.20254 D4 1.36770 0.00000 -0.00009 0.00003 -0.00006 1.36764 D5 -0.78750 0.00000 0.00006 -0.00001 0.00005 -0.78745 D6 -2.90878 0.00000 -0.00010 -0.00007 -0.00017 -2.90895 D7 1.91917 0.00000 -0.00027 0.00002 -0.00025 1.91892 D8 -2.20883 0.00000 -0.00024 0.00000 -0.00024 -2.20907 D9 -0.20275 0.00000 0.00001 0.00007 0.00008 -0.20267 D10 -0.78725 0.00000 -0.00031 0.00006 -0.00025 -0.78750 D11 1.36793 0.00000 -0.00028 0.00004 -0.00024 1.36769 D12 -2.90917 0.00000 -0.00003 0.00011 0.00008 -2.90909 D13 0.66690 0.00000 -0.00005 0.00005 0.00000 0.66690 D14 2.80191 0.00000 -0.00002 0.00005 0.00003 2.80194 D15 -1.41103 0.00000 -0.00005 0.00003 -0.00003 -1.41105 D16 2.77177 0.00000 -0.00008 -0.00003 -0.00011 2.77166 D17 -1.37641 0.00000 -0.00005 -0.00003 -0.00008 -1.37649 D18 0.69384 0.00000 -0.00008 -0.00006 -0.00014 0.69370 D19 -1.63234 0.00000 -0.00009 -0.00007 -0.00016 -1.63250 D20 0.50267 0.00000 -0.00006 -0.00007 -0.00013 0.50254 D21 2.57292 0.00000 -0.00009 -0.00010 -0.00019 2.57273 D22 2.80230 -0.00001 -0.00013 -0.00007 -0.00020 2.80209 D23 -1.41075 -0.00001 -0.00009 -0.00009 -0.00018 -1.41093 D24 0.66717 -0.00001 -0.00008 -0.00007 -0.00015 0.66703 D25 0.50225 0.00000 0.00017 0.00003 0.00020 0.50245 D26 2.57239 0.00000 0.00021 0.00001 0.00022 2.57261 D27 -1.63287 0.00000 0.00022 0.00003 0.00025 -1.63262 D28 -1.37669 0.00000 0.00021 -0.00001 0.00020 -1.37648 D29 0.69346 0.00000 0.00025 -0.00003 0.00022 0.69368 D30 2.77137 0.00000 0.00026 0.00000 0.00026 2.77163 D31 -0.82109 0.00000 0.00009 0.00000 0.00009 -0.82100 D32 -2.95480 0.00000 0.00005 0.00000 0.00005 -2.95475 D33 1.21739 0.00000 0.00009 -0.00001 0.00007 1.21746 D34 -2.95493 0.00000 0.00016 0.00001 0.00017 -2.95476 D35 1.19454 0.00000 0.00012 0.00001 0.00013 1.19467 D36 -0.91645 0.00000 0.00015 0.00000 0.00015 -0.91630 D37 1.21731 0.00000 0.00015 -0.00001 0.00014 1.21745 D38 -0.91640 0.00000 0.00011 -0.00001 0.00010 -0.91630 D39 -3.02739 0.00000 0.00014 -0.00003 0.00012 -3.02727 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-8.345166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2344 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2344 -DE/DX = 0.0 ! ! R3 R(1,8) 2.2379 -DE/DX = 0.0 ! ! R4 R(1,9) 2.2379 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4139 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4175 -DE/DX = 0.0 ! ! R7 R(2,13) 1.9054 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4175 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4139 -DE/DX = 0.0 ! ! R10 R(5,10) 1.9054 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0925 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0947 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5469 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0925 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,5) 87.2029 -DE/DX = 0.0 ! ! A2 A(2,1,9) 90.0839 -DE/DX = 0.0 ! ! A3 A(5,1,8) 90.1023 -DE/DX = 0.0 ! ! A4 A(8,1,9) 102.4127 -DE/DX = 0.0 ! ! A5 A(1,2,3) 112.9232 -DE/DX = 0.0 ! ! A6 A(1,2,4) 122.0242 -DE/DX = 0.0 ! ! A7 A(1,2,13) 108.7333 -DE/DX = 0.0 ! ! A8 A(3,2,4) 102.9598 -DE/DX = 0.0 ! ! A9 A(3,2,13) 104.0752 -DE/DX = 0.0 ! ! A10 A(4,2,13) 104.4595 -DE/DX = 0.0 ! ! A11 A(1,5,6) 122.0583 -DE/DX = 0.0 ! ! A12 A(1,5,7) 112.8999 -DE/DX = 0.0 ! ! A13 A(1,5,10) 108.7283 -DE/DX = 0.0 ! ! A14 A(6,5,7) 102.9541 -DE/DX = 0.0 ! ! A15 A(6,5,10) 104.47 -DE/DX = 0.0 ! ! A16 A(7,5,10) 104.0594 -DE/DX = 0.0 ! ! A17 A(5,10,11) 111.1738 -DE/DX = 0.0 ! ! A18 A(5,10,12) 107.0485 -DE/DX = 0.0 ! ! A19 A(5,10,13) 107.9505 -DE/DX = 0.0 ! ! A20 A(11,10,12) 108.7236 -DE/DX = 0.0 ! ! A21 A(11,10,13) 111.2935 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.5707 -DE/DX = 0.0 ! ! A23 A(2,13,10) 107.9415 -DE/DX = 0.0 ! ! A24 A(2,13,14) 111.1725 -DE/DX = 0.0 ! ! A25 A(2,13,15) 107.056 -DE/DX = 0.0 ! ! A26 A(10,13,14) 111.2934 -DE/DX = 0.0 ! ! A27 A(10,13,15) 110.5717 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.7257 -DE/DX = 0.0 ! ! A29 L(2,1,8,9,-1) 192.4965 -DE/DX = 0.0 ! ! A30 L(5,1,9,8,-1) 192.515 -DE/DX = 0.0 ! ! A31 L(2,1,8,9,-2) 201.9047 -DE/DX = 0.0 ! ! A32 L(5,1,9,8,-2) 201.9049 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -126.5778 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 109.9383 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -11.602 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.3634 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -45.1205 -DE/DX = 0.0 ! ! D6 D(9,1,2,13) -166.6608 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 109.9604 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -126.5567 -DE/DX = 0.0 ! ! D9 D(2,1,5,10) -11.6168 -DE/DX = 0.0 ! ! D10 D(8,1,5,6) -45.106 -DE/DX = 0.0 ! ! D11 D(8,1,5,7) 78.3769 -DE/DX = 0.0 ! ! D12 D(8,1,5,10) -166.6832 -DE/DX = 0.0 ! ! D13 D(1,2,13,10) 38.2105 -DE/DX = 0.0 ! ! D14 D(1,2,13,14) 160.5374 -DE/DX = 0.0 ! ! D15 D(1,2,13,15) -80.8459 -DE/DX = 0.0 ! ! D16 D(3,2,13,10) 158.8106 -DE/DX = 0.0 ! ! D17 D(3,2,13,14) -78.8625 -DE/DX = 0.0 ! ! D18 D(3,2,13,15) 39.7542 -DE/DX = 0.0 ! ! D19 D(4,2,13,10) -93.5261 -DE/DX = 0.0 ! ! D20 D(4,2,13,14) 28.8009 -DE/DX = 0.0 ! ! D21 D(4,2,13,15) 147.4175 -DE/DX = 0.0 ! ! D22 D(1,5,10,11) 160.5598 -DE/DX = 0.0 ! ! D23 D(1,5,10,12) -80.8299 -DE/DX = 0.0 ! ! D24 D(1,5,10,13) 38.2261 -DE/DX = 0.0 ! ! D25 D(6,5,10,11) 28.777 -DE/DX = 0.0 ! ! D26 D(6,5,10,12) 147.3873 -DE/DX = 0.0 ! ! D27 D(6,5,10,13) -93.5567 -DE/DX = 0.0 ! ! D28 D(7,5,10,11) -78.8782 -DE/DX = 0.0 ! ! D29 D(7,5,10,12) 39.7321 -DE/DX = 0.0 ! ! D30 D(7,5,10,13) 158.788 -DE/DX = 0.0 ! ! D31 D(5,10,13,2) -47.0449 -DE/DX = 0.0 ! ! D32 D(5,10,13,14) -169.2976 -DE/DX = 0.0 ! ! D33 D(5,10,13,15) 69.7513 -DE/DX = 0.0 ! ! D34 D(11,10,13,2) -169.3051 -DE/DX = 0.0 ! ! D35 D(11,10,13,14) 68.4422 -DE/DX = 0.0 ! ! D36 D(11,10,13,15) -52.5089 -DE/DX = 0.0 ! ! D37 D(12,10,13,2) 69.747 -DE/DX = 0.0 ! ! D38 D(12,10,13,14) -52.5056 -DE/DX = 0.0 ! ! D39 D(12,10,13,15) -173.4568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.062221 -0.047357 0.016545 2 15 0 0.009093 0.001887 2.249306 3 1 0 1.323139 0.128477 2.755672 4 1 0 -0.538238 -1.038049 3.041967 5 15 0 -1.541472 1.622972 0.136072 6 1 0 -1.222781 2.941196 -0.276368 7 1 0 -2.736839 1.350739 -0.568318 8 17 0 0.514389 0.605459 -2.044856 9 17 0 0.581200 -2.190688 0.039989 10 6 0 -2.104172 1.813471 1.946483 11 1 0 -2.543683 2.798183 2.121560 12 1 0 -2.868129 1.050530 2.127092 13 6 0 -0.874770 1.577410 2.855195 14 1 0 -1.167957 1.486911 3.903681 15 1 0 -0.161721 2.402483 2.759627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 P 2.234441 0.000000 3 H 3.074566 1.413912 0.000000 4 H 3.218887 1.417516 2.215281 0.000000 5 P 2.234383 3.081870 4.159545 4.065924 0.000000 6 H 3.219339 4.066457 4.856579 5.226312 1.417528 7 H 3.074137 4.159151 5.387601 4.855338 1.413923 8 Cl 2.237861 4.365712 4.891488 5.448385 3.165177 9 Cl 2.237947 3.164771 3.647456 3.404936 4.365658 10 C 3.370000 2.799897 3.903902 3.432696 1.905389 11 H 4.322712 3.788437 4.741491 4.425566 2.515494 12 H 3.678707 3.064799 4.337282 3.259993 2.460055 13 C 3.370169 1.905410 2.634409 2.643627 2.800036 14 H 4.322783 2.515492 3.060854 2.741263 3.788523 15 H 3.679146 2.460175 2.715865 3.472570 3.065027 6 7 8 9 10 6 H 0.000000 7 H 2.215211 0.000000 8 Cl 3.406020 3.647751 0.000000 9 Cl 5.448914 4.890923 3.488478 0.000000 10 C 2.643800 2.634124 4.924118 5.184518 0.000000 11 H 2.741404 3.060694 5.614166 6.243931 1.092466 12 H 3.472522 2.715253 5.389310 5.172946 1.094682 13 C 3.433324 3.903732 5.185070 4.923799 1.546904 14 H 4.426145 4.741171 6.244384 5.613591 2.194029 15 H 3.260878 4.337351 5.173923 5.389395 2.186608 11 12 13 14 15 11 H 0.000000 12 H 1.777523 0.000000 13 C 2.194033 2.186600 0.000000 14 H 2.605381 2.497455 1.092461 0.000000 15 H 2.497489 3.090716 1.094677 1.777539 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.552466 -0.000077 -0.000049 2 15 0 -1.065676 1.481445 -0.423649 3 1 0 -0.929290 2.099495 -1.687992 4 1 0 -1.327457 2.575726 0.438539 5 15 0 -1.065512 -1.481723 0.423439 6 1 0 -1.327455 -2.576551 -0.438026 7 1 0 -0.928933 -2.099110 1.688095 8 17 0 1.954928 -1.669579 -0.503921 9 17 0 1.954177 1.670094 0.504076 10 6 0 -2.727550 -0.556918 0.536908 11 1 0 -3.569244 -1.239843 0.400358 12 1 0 -2.785854 -0.123597 1.540483 13 6 0 -2.727774 0.556668 -0.536795 14 1 0 -3.569402 1.239596 -0.399888 15 1 0 -2.786448 0.123364 -1.540350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300758 0.8079568 0.5361750 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.05564-100.74597-100.74596 -76.60072 -76.60068 Alpha occ. eigenvalues -- -35.69238 -31.05387 -31.05250 -31.01865 -10.20318 Alpha occ. eigenvalues -- -10.20262 -9.31202 -9.31201 -7.08133 -7.08117 Alpha occ. eigenvalues -- -7.07559 -7.07546 -7.07490 -7.07478 -6.58849 Alpha occ. eigenvalues -- -6.58828 -4.75080 -4.75071 -4.75025 -4.75023 Alpha occ. eigenvalues -- -4.74794 -4.74777 -4.04861 -2.63556 -2.63374 Alpha occ. eigenvalues -- -2.57126 -0.85358 -0.74956 -0.74459 -0.73316 Alpha occ. eigenvalues -- -0.69506 -0.63760 -0.52656 -0.52240 -0.47998 Alpha occ. eigenvalues -- -0.45200 -0.43086 -0.41114 -0.40584 -0.40340 Alpha occ. eigenvalues -- -0.35972 -0.31504 -0.31116 -0.30913 -0.28122 Alpha occ. eigenvalues -- -0.27822 -0.24999 -0.24725 -0.22960 -0.22957 Alpha occ. eigenvalues -- -0.21488 Alpha virt. eigenvalues -- -0.08636 -0.03593 -0.03279 0.00638 0.01857 Alpha virt. eigenvalues -- 0.02713 0.03274 0.04676 0.07886 0.10021 Alpha virt. eigenvalues -- 0.11412 0.12047 0.12408 0.13643 0.14918 Alpha virt. eigenvalues -- 0.17472 0.18997 0.19355 0.24862 0.27176 Alpha virt. eigenvalues -- 0.40110 0.42493 0.43135 0.43659 0.47001 Alpha virt. eigenvalues -- 0.47560 0.58077 0.59880 0.64363 0.68096 Alpha virt. eigenvalues -- 0.69356 0.69783 0.72474 0.72636 0.74935 Alpha virt. eigenvalues -- 0.75847 0.76965 0.83163 0.87665 0.89495 Alpha virt. eigenvalues -- 0.90121 0.92215 0.97428 0.99399 1.01407 Alpha virt. eigenvalues -- 1.01651 1.03370 1.04873 1.06335 1.09111 Alpha virt. eigenvalues -- 1.69700 1.80130 1.93996 3.05943 3.12301 Alpha virt. eigenvalues -- 3.12755 3.16281 3.16339 23.12159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.957411 -0.279418 0.007965 -0.018097 -0.279604 -0.018094 2 P -0.279418 14.609077 0.209476 0.276187 -0.011725 -0.000089 3 H 0.007965 0.209476 0.784358 -0.041599 0.002868 0.000012 4 H -0.018097 0.276187 -0.041599 0.750926 -0.000091 -0.000004 5 P -0.279604 -0.011725 0.002868 -0.000091 14.609446 0.276205 6 H -0.018094 -0.000089 0.000012 -0.000004 0.276205 0.750962 7 H 0.007985 0.002870 -0.000001 0.000012 0.209349 -0.041620 8 Cl 0.130402 -0.002793 0.000126 -0.000036 -0.028520 -0.000724 9 Cl 0.130352 -0.028527 -0.001597 -0.000729 -0.002802 -0.000036 10 C 0.019647 -0.097426 0.001069 0.000473 0.100981 -0.027067 11 H -0.002445 0.004082 -0.000019 -0.000033 -0.025606 -0.002048 12 H 0.001546 0.000506 -0.000036 0.000495 -0.032428 0.000901 13 C 0.019622 0.101031 -0.019212 -0.027056 -0.097398 0.000471 14 H -0.002446 -0.025610 0.000214 -0.002049 0.004081 -0.000033 15 H 0.001545 -0.032407 -0.002098 0.000902 0.000509 0.000493 7 8 9 10 11 12 1 Ni 0.007985 0.130402 0.130352 0.019647 -0.002445 0.001546 2 P 0.002870 -0.002793 -0.028527 -0.097426 0.004082 0.000506 3 H -0.000001 0.000126 -0.001597 0.001069 -0.000019 -0.000036 4 H 0.000012 -0.000036 -0.000729 0.000473 -0.000033 0.000495 5 P 0.209349 -0.028520 -0.002802 0.100981 -0.025606 -0.032428 6 H -0.041620 -0.000724 -0.000036 -0.027067 -0.002048 0.000901 7 H 0.784473 -0.001596 0.000126 -0.019199 0.000215 -0.002100 8 Cl -0.001596 17.311721 -0.017852 0.000642 -0.000005 -0.000007 9 Cl 0.000126 -0.017852 17.311816 0.000031 0.000000 -0.000010 10 C -0.019199 0.000642 0.000031 5.813306 0.362564 0.356302 11 H 0.000215 -0.000005 0.000000 0.362564 0.459899 -0.018816 12 H -0.002100 -0.000007 -0.000010 0.356302 -0.018816 0.468501 13 C 0.001070 0.000031 0.000643 0.237994 -0.031106 -0.035993 14 H -0.000019 0.000000 -0.000005 -0.031109 -0.000682 -0.002739 15 H -0.000036 -0.000010 -0.000007 -0.035990 -0.002739 0.002732 13 14 15 1 Ni 0.019622 -0.002446 0.001545 2 P 0.101031 -0.025610 -0.032407 3 H -0.019212 0.000214 -0.002098 4 H -0.027056 -0.002049 0.000902 5 P -0.097398 0.004081 0.000509 6 H 0.000471 -0.000033 0.000493 7 H 0.001070 -0.000019 -0.000036 8 Cl 0.000031 0.000000 -0.000010 9 Cl 0.000643 -0.000005 -0.000007 10 C 0.237994 -0.031109 -0.035990 11 H -0.031106 -0.000682 -0.002739 12 H -0.035993 -0.002739 0.002732 13 C 5.813235 0.362567 0.356300 14 H 0.362567 0.459908 -0.018816 15 H 0.356300 -0.018816 0.468496 Mulliken charges: 1 1 Ni 0.323629 2 P 0.274767 3 H 0.058473 4 H 0.060701 5 P 0.274736 6 H 0.060672 7 H 0.058472 8 Cl -0.391378 9 Cl -0.391401 10 C -0.682217 11 H 0.256738 12 H 0.261145 13 C -0.682199 14 H 0.256738 15 H 0.261126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.323629 2 P 0.393941 5 P 0.393880 8 Cl -0.391378 9 Cl -0.391401 10 C -0.164334 13 C -0.164335 Electronic spatial extent (au): = 2067.2957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3945 Y= -0.0012 Z= -0.0004 Tot= 12.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6211 YY= -84.6642 ZZ= -80.6968 XY= 0.0007 XZ= 0.0004 YZ= -6.2755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2937 YY= -0.3369 ZZ= 3.6306 XY= 0.0007 XZ= 0.0004 YZ= -6.2755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5454 YYY= -0.0146 ZZZ= -0.0031 XYY= -30.5298 XXY= 0.0044 XXZ= 0.0006 XZZ= -2.2523 YZZ= 0.0007 YYZ= -0.0051 XYZ= -4.7969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1556.5489 YYYY= -1022.5386 ZZZZ= -237.0908 XXXY= 0.0188 XXXZ= 0.0032 YYYX= -0.0026 YYYZ= -12.8128 ZZZX= 0.0020 ZZZY= -5.9515 XXYY= -453.1510 XXZZ= -298.3200 YYZZ= -208.9424 XXYZ= -12.1027 YYXZ= -0.0008 ZZXY= -0.0030 N-N= 9.920235011488D+02 E-N=-9.544622965631D+03 KE= 3.164758587822D+03 B after Tr= -0.014870 -0.013732 -0.043899 Rot= 0.994690 0.049213 -0.060121 -0.067493 Ang= 11.81 deg. Final structure in terms of initial Z-matrix: Ni P,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 P,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 Cl,1,B7,2,A6,5,D5,0 Cl,1,B8,2,A7,5,D6,0 C,5,B9,1,A8,2,D7,0 H,10,B10,5,A9,1,D8,0 H,10,B11,5,A10,1,D9,0 C,10,B12,5,A11,1,D10,0 H,13,B13,10,A12,5,D11,0 H,13,B14,10,A13,5,D12,0 Variables: B1=2.23444148 B2=1.41391243 B3=1.41751557 B4=2.23438331 B5=1.41752783 B6=1.41392265 B7=2.23786085 B8=2.23794745 B9=1.90538909 B10=1.09246552 B11=1.09468204 B12=1.54690442 B13=1.09246117 B14=1.09467707 A1=112.92318526 A2=122.02422962 A3=87.20286653 A4=122.05828352 A5=112.8999345 A6=154.93156613 A7=90.08385244 A8=108.72833862 A9=111.17384471 A10=107.04851742 A11=107.95045648 A12=111.29344184 A13=110.57171614 D1=-123.48396002 D2=-126.57775135 D3=109.96041641 D4=-126.55671965 D5=84.24746573 D6=-155.05880726 D7=-11.61682277 D8=160.55979313 D9=-80.82988193 D10=38.22607535 D11=-169.29755759 D12=69.75129369 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|3-21G|C2H8Cl2Ni1P2|HJK114|1 3-May-2016|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required ||0,1|Ni,-0.0445390053,-0.0452971733,0.027603651|P,0.0267750087,0.0039 473313,2.2603638294|H,1.3408208259,0.130536938,2.7667303197|H,-0.52055 54384,-1.035989332,3.053024865|P,-1.5237899862,1.6250317388,0.14713042 53|H,-1.2050984557,2.9432555885,-0.2653095655|H,-2.7191565072,1.352798 5306,-0.5572595473|Cl,0.5320707575,0.6075184175,-2.0337973682|Cl,0.598 8826952,-2.1886281546,0.0510472621|C,-2.0864898185,1.8155304754,1.9575 410693|H,-2.5260007086,2.8002430882,2.1326186545|H,-2.85044686,1.05258 96763,2.1381504209|C,-0.8570876407,1.5794693869,2.8662537471|H,-1.1502 752661,1.4889707254,3.9147395231|H,-0.1440385604,2.4045424714,2.770685 4395||Version=EM64W-G09RevD.01|State=1-A|HF=-3176.9597555|RMSD=6.547e- 009|RMSF=1.169e-005|Dipole=-2.1216438,2.5913614,3.5443694|Quadrupole=3 .7211809,-3.32319,-0.3979909,-0.3523753,3.9507377,0.4288874|PG=C01 [X( C2H8Cl2Ni1P2)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 5 minutes 59.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 15:51:21 2016.