Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL263 1Gopt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity scf=(conver=9) int=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni 0.55267 0.00003 -0.00022 Cl 1.95389 1.67044 0.50433 Cl 1.95474 -1.66992 -0.50395 P -1.06574 1.48129 -0.42401 H -0.92967 2.09907 -1.68853 P -1.06535 -1.48159 0.42368 H -0.92847 -2.09938 1.68812 C -2.72746 -0.55699 0.53726 H -3.56908 -1.24002 0.40082 H -2.78577 -0.1235 1.54075 C -2.7278 0.55641 -0.53668 H -2.78653 0.1229 -1.54015 H -3.56944 1.23934 -0.39985 H -1.32722 -2.57621 -0.43806 H -1.32735 2.57587 0.43789 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(1,3) 2.2379 estimate D2E/DX2 ! ! R3 R(1,4) 2.2345 estimate D2E/DX2 ! ! R4 R(1,6) 2.2345 estimate D2E/DX2 ! ! R5 R(4,5) 1.4139 estimate D2E/DX2 ! ! R6 R(4,11) 1.9054 estimate D2E/DX2 ! ! R7 R(4,15) 1.4175 estimate D2E/DX2 ! ! R8 R(6,7) 1.4139 estimate D2E/DX2 ! ! R9 R(6,8) 1.9054 estimate D2E/DX2 ! ! R10 R(6,14) 1.4175 estimate D2E/DX2 ! ! R11 R(8,9) 1.0925 estimate D2E/DX2 ! ! R12 R(8,10) 1.0947 estimate D2E/DX2 ! ! R13 R(8,11) 1.5469 estimate D2E/DX2 ! ! R14 R(11,12) 1.0947 estimate D2E/DX2 ! ! R15 R(11,13) 1.0925 estimate D2E/DX2 ! ! A1 A(2,1,3) 102.4422 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0833 estimate D2E/DX2 ! ! A3 A(2,1,6) 154.897 estimate D2E/DX2 ! ! A4 A(3,1,4) 154.9232 estimate D2E/DX2 ! ! A5 A(3,1,6) 90.0903 estimate D2E/DX2 ! ! A6 A(4,1,6) 87.1951 estimate D2E/DX2 ! ! A7 A(1,4,5) 112.9269 estimate D2E/DX2 ! ! A8 A(1,4,11) 108.7374 estimate D2E/DX2 ! ! A9 A(1,4,15) 122.0208 estimate D2E/DX2 ! ! A10 A(5,4,11) 104.072 estimate D2E/DX2 ! ! A11 A(5,4,15) 102.9531 estimate D2E/DX2 ! ! A12 A(11,4,15) 104.4647 estimate D2E/DX2 ! ! A13 A(1,6,7) 112.9089 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.7365 estimate D2E/DX2 ! ! A15 A(1,6,14) 122.0374 estimate D2E/DX2 ! ! A16 A(7,6,8) 104.0737 estimate D2E/DX2 ! ! A17 A(7,6,14) 102.9515 estimate D2E/DX2 ! ! A18 A(8,6,14) 104.4663 estimate D2E/DX2 ! ! A19 A(6,8,9) 111.1737 estimate D2E/DX2 ! ! A20 A(6,8,10) 107.0542 estimate D2E/DX2 ! ! A21 A(6,8,11) 107.9435 estimate D2E/DX2 ! ! A22 A(9,8,10) 108.7256 estimate D2E/DX2 ! ! A23 A(9,8,11) 111.2921 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.5718 estimate D2E/DX2 ! ! A25 A(4,11,8) 107.9455 estimate D2E/DX2 ! ! A26 A(4,11,12) 107.0513 estimate D2E/DX2 ! ! A27 A(4,11,13) 111.1721 estimate D2E/DX2 ! ! A28 A(8,11,12) 110.5714 estimate D2E/DX2 ! ! A29 A(8,11,13) 111.2942 estimate D2E/DX2 ! ! A30 A(12,11,13) 108.7262 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 78.392 estimate D2E/DX2 ! ! D2 D(2,1,4,11) -166.6315 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -45.0826 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -42.3689 estimate D2E/DX2 ! ! D5 D(3,1,4,11) 72.6075 estimate D2E/DX2 ! ! D6 D(3,1,4,15) -165.8435 estimate D2E/DX2 ! ! D7 D(6,1,4,5) -126.5735 estimate D2E/DX2 ! ! D8 D(6,1,4,11) -11.597 estimate D2E/DX2 ! ! D9 D(6,1,4,15) 109.9519 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -42.3954 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 72.5723 estimate D2E/DX2 ! ! D12 D(2,1,6,14) -165.8643 estimate D2E/DX2 ! ! D13 D(3,1,6,7) 78.3495 estimate D2E/DX2 ! ! D14 D(3,1,6,8) -166.6828 estimate D2E/DX2 ! ! D15 D(3,1,6,14) -45.1194 estimate D2E/DX2 ! ! D16 D(4,1,6,7) -126.5904 estimate D2E/DX2 ! ! D17 D(4,1,6,8) -11.6227 estimate D2E/DX2 ! ! D18 D(4,1,6,14) 109.9406 estimate D2E/DX2 ! ! D19 D(1,4,11,8) 38.2075 estimate D2E/DX2 ! ! D20 D(1,4,11,12) -80.848 estimate D2E/DX2 ! ! D21 D(1,4,11,13) 160.5378 estimate D2E/DX2 ! ! D22 D(5,4,11,8) 158.8122 estimate D2E/DX2 ! ! D23 D(5,4,11,12) 39.7567 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -78.8575 estimate D2E/DX2 ! ! D25 D(15,4,11,8) -93.531 estimate D2E/DX2 ! ! D26 D(15,4,11,12) 147.4134 estimate D2E/DX2 ! ! D27 D(15,4,11,13) 28.7992 estimate D2E/DX2 ! ! D28 D(1,6,8,9) 160.5551 estimate D2E/DX2 ! ! D29 D(1,6,8,10) -80.8288 estimate D2E/DX2 ! ! D30 D(1,6,8,11) 38.2278 estimate D2E/DX2 ! ! D31 D(7,6,8,9) -78.8607 estimate D2E/DX2 ! ! D32 D(7,6,8,10) 39.7554 estimate D2E/DX2 ! ! D33 D(7,6,8,11) 158.812 estimate D2E/DX2 ! ! D34 D(14,6,8,9) 28.7955 estimate D2E/DX2 ! ! D35 D(14,6,8,10) 147.4116 estimate D2E/DX2 ! ! D36 D(14,6,8,11) -93.5319 estimate D2E/DX2 ! ! D37 D(6,8,11,4) -47.0415 estimate D2E/DX2 ! ! D38 D(6,8,11,12) 69.7513 estimate D2E/DX2 ! ! D39 D(6,8,11,13) -169.2967 estimate D2E/DX2 ! ! D40 D(9,8,11,4) -169.296 estimate D2E/DX2 ! ! D41 D(9,8,11,12) -52.5033 estimate D2E/DX2 ! ! D42 D(9,8,11,13) 68.4488 estimate D2E/DX2 ! ! D43 D(10,8,11,4) 69.7538 estimate D2E/DX2 ! ! D44 D(10,8,11,12) -173.4535 estimate D2E/DX2 ! ! D45 D(10,8,11,13) -52.5014 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.552671 0.000033 -0.000215 2 17 0 1.953893 1.670442 0.504330 3 17 0 1.954735 -1.669916 -0.503954 4 15 0 -1.065740 1.481288 -0.424007 5 1 0 -0.929671 2.099068 -1.688527 6 15 0 -1.065353 -1.481586 0.423684 7 1 0 -0.928473 -2.099377 1.688118 8 6 0 -2.727455 -0.556991 0.537261 9 1 0 -3.569078 -1.240022 0.400823 10 1 0 -2.785767 -0.123501 1.540753 11 6 0 -2.727803 0.556412 -0.536684 12 1 0 -2.786528 0.122903 -1.540150 13 1 0 -3.569435 1.239344 -0.399854 14 1 0 -1.327221 -2.576213 -0.438060 15 1 0 -1.327348 2.575869 0.437885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237913 0.000000 3 Cl 2.237916 3.489216 0.000000 4 P 2.234496 3.164770 4.365747 0.000000 5 H 3.074684 3.647915 4.891651 1.413923 0.000000 6 P 2.234477 4.365505 3.164951 3.081753 4.159438 7 H 3.074374 4.890902 3.647260 4.159456 5.387826 8 C 3.370220 5.184357 4.923986 2.799985 3.903948 9 H 4.322891 6.243775 5.613906 3.788479 4.741453 10 H 3.678996 5.172696 5.389303 3.064983 4.337413 11 C 3.370292 4.923723 5.184956 1.905399 2.634352 12 H 3.679232 5.389468 5.173730 2.460101 2.715725 13 H 4.322888 5.613426 6.244284 2.515474 3.060745 14 H 3.219122 5.448659 3.405430 4.065942 4.855921 15 H 3.218903 3.404520 5.448469 1.417535 2.215201 6 7 8 9 10 6 P 0.000000 7 H 1.413929 0.000000 8 C 1.905350 2.634343 0.000000 9 H 2.515455 3.060787 1.092463 0.000000 10 H 2.460094 2.715758 1.094673 1.777536 0.000000 11 C 2.799908 3.903914 1.546940 2.194046 2.186638 12 H 3.064877 4.337351 2.186637 2.497464 3.090741 13 H 3.788417 4.741452 2.194068 2.605444 2.497486 14 H 1.417528 2.215176 2.643703 2.741360 3.472586 15 H 4.065930 4.855935 3.432927 4.425805 3.260353 11 12 13 14 15 11 C 0.000000 12 H 1.094679 0.000000 13 H 1.092457 1.777543 0.000000 14 H 3.432885 3.260277 4.425772 0.000000 15 H 2.643722 3.472589 2.741361 5.226015 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 0.552671 0.000033 -0.000215 2 17 0 1.953893 1.670442 0.504330 3 17 0 1.954735 -1.669916 -0.503954 4 15 0 -1.065740 1.481288 -0.424007 5 1 0 -0.929671 2.099068 -1.688527 6 15 0 -1.065353 -1.481586 0.423684 7 1 0 -0.928473 -2.099377 1.688118 8 6 0 -2.727455 -0.556991 0.537261 9 1 0 -3.569078 -1.240022 0.400823 10 1 0 -2.785767 -0.123501 1.540753 11 6 0 -2.727803 0.556412 -0.536684 12 1 0 -2.786528 0.122903 -1.540150 13 1 0 -3.569435 1.239344 -0.399854 14 1 0 -1.327221 -2.576213 -0.438060 15 1 0 -1.327348 2.575869 0.437885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298378 0.8080003 0.5361841 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0111319034 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -3192.33884977 A.U. after 17 cycles NFock= 17 Conv=0.53D-09 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.86025-101.46553-101.46553 -77.15270 -77.15269 Alpha occ. eigenvalues -- -35.81406 -31.25346 -31.25170 -31.22082 -10.25903 Alpha occ. eigenvalues -- -10.25884 -9.38215 -9.38214 -7.14278 -7.14277 Alpha occ. eigenvalues -- -7.13830 -7.13829 -7.13762 -7.13762 -6.62499 Alpha occ. eigenvalues -- -6.62499 -4.78700 -4.78700 -4.78668 -4.78667 Alpha occ. eigenvalues -- -4.78367 -4.78367 -4.02000 -2.62634 -2.62368 Alpha occ. eigenvalues -- -2.57108 -0.83992 -0.73579 -0.73357 -0.72513 Alpha occ. eigenvalues -- -0.67917 -0.62757 -0.51681 -0.50943 -0.46943 Alpha occ. eigenvalues -- -0.44325 -0.42054 -0.40054 -0.39346 -0.39270 Alpha occ. eigenvalues -- -0.34617 -0.31771 -0.30801 -0.30598 -0.28001 Alpha occ. eigenvalues -- -0.27925 -0.24904 -0.24858 -0.23341 -0.23112 Alpha occ. eigenvalues -- -0.21993 Alpha virt. eigenvalues -- -0.09405 -0.04060 -0.03016 0.01746 0.01952 Alpha virt. eigenvalues -- 0.03018 0.03196 0.05529 0.07812 0.09238 Alpha virt. eigenvalues -- 0.10117 0.11174 0.11510 0.13096 0.13351 Alpha virt. eigenvalues -- 0.17234 0.18588 0.21595 0.24448 0.24846 Alpha virt. eigenvalues -- 0.28511 0.29632 0.32328 0.32598 0.38709 Alpha virt. eigenvalues -- 0.40077 0.44005 0.44551 0.45785 0.49089 Alpha virt. eigenvalues -- 0.51180 0.51242 0.53863 0.56583 0.56637 Alpha virt. eigenvalues -- 0.57969 0.58267 0.61348 0.62248 0.65516 Alpha virt. eigenvalues -- 0.66534 0.68978 0.70275 0.70296 0.72242 Alpha virt. eigenvalues -- 0.74230 0.74831 0.76393 0.78267 0.83706 Alpha virt. eigenvalues -- 0.84787 0.85749 0.86385 0.88044 0.90170 Alpha virt. eigenvalues -- 0.93064 0.94591 0.94937 0.95336 0.97189 Alpha virt. eigenvalues -- 0.97886 0.97917 0.98178 0.99419 1.03781 Alpha virt. eigenvalues -- 1.06111 1.09678 1.11799 1.14157 1.17878 Alpha virt. eigenvalues -- 1.22666 1.29450 1.46233 1.51539 1.54895 Alpha virt. eigenvalues -- 1.84002 1.86872 1.92585 1.94380 1.94835 Alpha virt. eigenvalues -- 1.95028 2.05242 2.10493 2.12968 2.17056 Alpha virt. eigenvalues -- 2.22336 2.27360 2.35249 2.36355 2.36505 Alpha virt. eigenvalues -- 2.40118 2.42955 2.45778 2.47147 2.54332 Alpha virt. eigenvalues -- 3.41089 3.41422 4.10610 4.32577 4.34671 Alpha virt. eigenvalues -- 4.35472 32.58403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.229258 0.203351 0.203368 0.045837 0.002656 0.045786 2 Cl 0.203351 17.225474 -0.019739 -0.004897 -0.002510 -0.004102 3 Cl 0.203368 -0.019739 17.225430 -0.004093 0.000055 -0.004876 4 P 0.045837 -0.004897 -0.004093 14.117347 0.255626 -0.008930 5 H 0.002656 -0.002510 0.000055 0.255626 0.741092 0.001895 6 P 0.045786 -0.004102 -0.004876 -0.008930 0.001895 14.117403 7 H 0.002643 0.000055 -0.002517 0.001896 -0.000003 0.255671 8 C -0.002719 0.000055 0.001001 -0.067430 0.001855 0.237799 9 H -0.001472 -0.000001 -0.000011 0.006136 -0.000041 -0.020516 10 H 0.000925 -0.000026 -0.000015 -0.003763 -0.000093 -0.032806 11 C -0.002734 0.001002 0.000055 0.237808 -0.019120 -0.067436 12 H 0.000925 -0.000015 -0.000026 -0.032807 -0.002215 -0.003760 13 H -0.001470 -0.000011 -0.000001 -0.020522 0.000170 0.006135 14 H -0.003072 -0.000030 -0.002462 0.000004 0.000022 0.279544 15 H -0.003077 -0.002469 -0.000030 0.279578 -0.038120 0.000006 7 8 9 10 11 12 1 Ni 0.002643 -0.002719 -0.001472 0.000925 -0.002734 0.000925 2 Cl 0.000055 0.000055 -0.000001 -0.000026 0.001002 -0.000015 3 Cl -0.002517 0.001001 -0.000011 -0.000015 0.000055 -0.000026 4 P 0.001896 -0.067430 0.006136 -0.003763 0.237808 -0.032807 5 H -0.000003 0.001855 -0.000041 -0.000093 -0.019120 -0.002215 6 P 0.255671 0.237799 -0.020516 -0.032806 -0.067436 -0.003760 7 H 0.741032 -0.019118 0.000170 -0.002215 0.001855 -0.000093 8 C -0.019118 5.313828 0.364232 0.370924 0.349094 -0.031047 9 H 0.000170 0.364232 0.513270 -0.024202 -0.029841 -0.004472 10 H -0.002215 0.370924 -0.024202 0.515182 -0.031042 0.004171 11 C 0.001855 0.349094 -0.029841 -0.031042 5.313842 0.370918 12 H -0.000093 -0.031047 -0.004472 0.004171 0.370918 0.515215 13 H -0.000041 -0.029838 -0.001354 -0.004471 0.364238 -0.024203 14 H -0.038120 -0.022373 -0.002324 0.001302 -0.001447 0.001289 15 H 0.000022 -0.001447 -0.000057 0.001289 -0.022368 0.001303 13 14 15 1 Ni -0.001470 -0.003072 -0.003077 2 Cl -0.000011 -0.000030 -0.002469 3 Cl -0.000001 -0.002462 -0.000030 4 P -0.020522 0.000004 0.279578 5 H 0.000170 0.000022 -0.038120 6 P 0.006135 0.279544 0.000006 7 H -0.000041 -0.038120 0.000022 8 C -0.029838 -0.022373 -0.001447 9 H -0.001354 -0.002324 -0.000057 10 H -0.004471 0.001302 0.001289 11 C 0.364238 -0.001447 -0.022368 12 H -0.024203 0.001289 0.001303 13 H 0.513264 -0.000057 -0.002325 14 H -0.000057 0.728952 -0.000010 15 H -0.002325 -0.000010 0.728887 Mulliken charges: 1 1 Ni 0.279796 2 Cl -0.396137 3 Cl -0.396139 4 P 0.198209 5 H 0.058733 6 P 0.198188 7 H 0.058764 8 C -0.464817 9 H 0.200485 10 H 0.204839 11 C -0.464824 12 H 0.204817 13 H 0.200486 14 H 0.058782 15 H 0.058818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.279796 2 Cl -0.396137 3 Cl -0.396139 4 P 0.315761 6 P 0.315733 8 C -0.059493 11 C -0.059520 Electronic spatial extent (au): = 2059.7286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9407 Y= -0.0013 Z= -0.0008 Tot= 11.9407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.4165 YY= -81.1648 ZZ= -78.1936 XY= 0.0005 XZ= -0.0005 YZ= -5.7010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4915 YY= -0.2398 ZZ= 2.7313 XY= 0.0005 XZ= -0.0005 YZ= -5.7010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6857 YYY= -0.0100 ZZZ= -0.0057 XYY= -26.5479 XXY= 0.0055 XXZ= -0.0005 XZZ= -2.9135 YZZ= 0.0003 YYZ= -0.0046 XYZ= -3.5795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1511.2942 YYYY= -986.1361 ZZZZ= -226.7842 XXXY= 0.0179 XXXZ= -0.0074 YYYX= -0.0052 YYYZ= -11.4292 ZZZX= -0.0014 ZZZY= -8.8590 XXYY= -435.0142 XXZZ= -291.3696 YYZZ= -200.1612 XXYZ= -7.7531 YYXZ= -0.0007 ZZXY= -0.0017 N-N= 9.920111319034D+02 E-N=-9.582630526551D+03 KE= 3.183796842414D+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 -0.008848284 0.000002493 0.000002972 2 17 -0.006154962 -0.007526978 -0.006397141 3 17 -0.006168797 0.007528780 0.006390650 4 15 0.004261215 -0.014992628 0.004701557 5 1 -0.002179382 0.001106520 0.003639502 6 15 0.004278150 0.014985018 -0.004676887 7 1 -0.002187638 -0.001107807 -0.003642243 8 6 0.010043455 -0.003458309 -0.005979791 9 1 -0.001224726 -0.000470376 0.001020722 10 1 -0.000484923 -0.000411669 0.000524624 11 6 0.010058367 0.003465418 0.005962935 12 1 -0.000488799 0.000412006 -0.000521220 13 1 -0.001228986 0.000470545 -0.001019026 14 1 0.000163087 0.001979443 0.003391281 15 1 0.000162222 -0.001982456 -0.003397936 ------------------------------------------------------------------- Cartesian Forces: Max 0.014992628 RMS 0.005276289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014798794 RMS 0.003606546 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00529 0.01447 0.02970 0.03829 0.04474 Eigenvalues --- 0.04950 0.05044 0.05127 0.05209 0.05721 Eigenvalues --- 0.06227 0.06367 0.07333 0.07442 0.07543 Eigenvalues --- 0.08299 0.08772 0.08825 0.10433 0.11698 Eigenvalues --- 0.12461 0.12462 0.12473 0.12800 0.13190 Eigenvalues --- 0.13263 0.18948 0.19171 0.20425 0.21077 Eigenvalues --- 0.21077 0.21291 0.21292 0.21961 0.27259 Eigenvalues --- 0.34277 0.34278 0.34530 0.34530 RFO step: Lambda=-8.48331036D-03 EMin= 5.29016006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03983451 RMS(Int)= 0.00081086 Iteration 2 RMS(Cart)= 0.00082157 RMS(Int)= 0.00011948 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00011948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22904 -0.01091 0.00000 -0.08200 -0.08200 4.14704 R2 4.22905 -0.01092 0.00000 -0.08205 -0.08205 4.14699 R3 4.22258 -0.01480 0.00000 -0.10809 -0.10811 4.11448 R4 4.22255 -0.01480 0.00000 -0.10807 -0.10809 4.11446 R5 2.67193 -0.00298 0.00000 -0.01346 -0.01346 2.65847 R6 3.60068 -0.01027 0.00000 -0.05274 -0.05270 3.54798 R7 2.67875 -0.00363 0.00000 -0.01655 -0.01655 2.66221 R8 2.67194 -0.00298 0.00000 -0.01348 -0.01348 2.65846 R9 3.60059 -0.01026 0.00000 -0.05268 -0.05264 3.54795 R10 2.67874 -0.00362 0.00000 -0.01652 -0.01652 2.66222 R11 2.06446 0.00111 0.00000 0.00314 0.00314 2.06759 R12 2.06863 0.00034 0.00000 0.00098 0.00098 2.06961 R13 2.92329 -0.00506 0.00000 -0.01757 -0.01762 2.90568 R14 2.06864 0.00034 0.00000 0.00097 0.00097 2.06962 R15 2.06445 0.00111 0.00000 0.00315 0.00315 2.06759 A1 1.78795 -0.00242 0.00000 -0.01527 -0.01508 1.77287 A2 1.57225 -0.00092 0.00000 -0.01150 -0.01108 1.56117 A3 2.70346 0.00458 0.00000 0.04020 0.04024 2.74370 A4 2.70392 0.00458 0.00000 0.04014 0.04018 2.74409 A5 1.57237 -0.00092 0.00000 -0.01151 -0.01109 1.56128 A6 1.52184 0.00081 0.00000 0.00717 0.00746 1.52931 A7 1.97095 0.00252 0.00000 0.02338 0.02355 1.99450 A8 1.89783 0.00048 0.00000 0.01200 0.01184 1.90967 A9 2.12966 -0.00020 0.00000 0.00133 0.00129 2.13096 A10 1.81640 -0.00250 0.00000 -0.01641 -0.01658 1.79982 A11 1.79687 -0.00167 0.00000 -0.02308 -0.02319 1.77368 A12 1.82325 0.00079 0.00000 -0.00270 -0.00271 1.82054 A13 1.97063 0.00253 0.00000 0.02347 0.02364 1.99428 A14 1.89781 0.00048 0.00000 0.01198 0.01182 1.90963 A15 2.12995 -0.00020 0.00000 0.00128 0.00124 2.13120 A16 1.81643 -0.00250 0.00000 -0.01641 -0.01658 1.79985 A17 1.79684 -0.00167 0.00000 -0.02308 -0.02319 1.77365 A18 1.82328 0.00079 0.00000 -0.00272 -0.00273 1.82055 A19 1.94035 0.00081 0.00000 0.00985 0.00980 1.95015 A20 1.86845 -0.00057 0.00000 -0.00749 -0.00732 1.86112 A21 1.88397 -0.00028 0.00000 -0.00066 -0.00099 1.88298 A22 1.89762 -0.00056 0.00000 -0.00855 -0.00855 1.88907 A23 1.94241 0.00063 0.00000 0.00961 0.00973 1.95214 A24 1.92984 -0.00006 0.00000 -0.00333 -0.00336 1.92648 A25 1.88400 -0.00029 0.00000 -0.00068 -0.00102 1.88299 A26 1.86840 -0.00056 0.00000 -0.00746 -0.00729 1.86111 A27 1.94032 0.00081 0.00000 0.00987 0.00981 1.95013 A28 1.92983 -0.00006 0.00000 -0.00333 -0.00336 1.92647 A29 1.94245 0.00063 0.00000 0.00960 0.00972 1.95217 A30 1.89763 -0.00057 0.00000 -0.00855 -0.00856 1.88907 D1 1.36820 -0.00321 0.00000 -0.03623 -0.03630 1.33190 D2 -2.90827 -0.00454 0.00000 -0.03552 -0.03543 -2.94370 D3 -0.78684 -0.00313 0.00000 -0.02699 -0.02700 -0.81384 D4 -0.73948 -0.00025 0.00000 -0.01779 -0.01790 -0.75737 D5 1.26724 -0.00158 0.00000 -0.01708 -0.01703 1.25021 D6 -2.89452 -0.00016 0.00000 -0.00855 -0.00860 -2.90311 D7 -2.20912 0.00142 0.00000 0.00479 0.00474 -2.20438 D8 -0.20241 0.00009 0.00000 0.00551 0.00561 -0.19680 D9 1.91902 0.00151 0.00000 0.01403 0.01404 1.93306 D10 -0.73994 -0.00025 0.00000 -0.01776 -0.01787 -0.75781 D11 1.26663 -0.00158 0.00000 -0.01701 -0.01696 1.24966 D12 -2.89488 -0.00016 0.00000 -0.00858 -0.00862 -2.90350 D13 1.36746 -0.00321 0.00000 -0.03615 -0.03622 1.33124 D14 -2.90916 -0.00453 0.00000 -0.03540 -0.03532 -2.94448 D15 -0.78748 -0.00312 0.00000 -0.02696 -0.02697 -0.81445 D16 -2.20942 0.00142 0.00000 0.00481 0.00476 -2.20466 D17 -0.20285 0.00009 0.00000 0.00556 0.00566 -0.19719 D18 1.91883 0.00150 0.00000 0.01400 0.01401 1.93283 D19 0.66685 -0.00118 0.00000 -0.02713 -0.02724 0.63960 D20 -1.41106 -0.00065 0.00000 -0.01881 -0.01886 -1.42993 D21 2.80191 -0.00008 0.00000 -0.00945 -0.00952 2.79239 D22 2.77180 0.00064 0.00000 -0.00290 -0.00306 2.76874 D23 0.69388 0.00117 0.00000 0.00542 0.00533 0.69921 D24 -1.37632 0.00174 0.00000 0.01478 0.01467 -1.36166 D25 -1.63242 -0.00178 0.00000 -0.03471 -0.03473 -1.66715 D26 2.57285 -0.00126 0.00000 -0.02639 -0.02635 2.54650 D27 0.50264 -0.00068 0.00000 -0.01703 -0.01701 0.48563 D28 2.80222 -0.00008 0.00000 -0.00947 -0.00954 2.79268 D29 -1.41073 -0.00065 0.00000 -0.01885 -0.01890 -1.42963 D30 0.66720 -0.00118 0.00000 -0.02717 -0.02728 0.63992 D31 -1.37638 0.00174 0.00000 0.01486 0.01475 -1.36163 D32 0.69386 0.00117 0.00000 0.00549 0.00539 0.69925 D33 2.77179 0.00064 0.00000 -0.00284 -0.00299 2.76880 D34 0.50258 -0.00068 0.00000 -0.01696 -0.01694 0.48564 D35 2.57282 -0.00125 0.00000 -0.02634 -0.02630 2.54652 D36 -1.63244 -0.00178 0.00000 -0.03466 -0.03468 -1.66712 D37 -0.82103 0.00178 0.00000 0.04095 0.04081 -0.78022 D38 1.21739 0.00090 0.00000 0.02974 0.02964 1.24703 D39 -2.95478 0.00057 0.00000 0.02309 0.02301 -2.93177 D40 -2.95477 0.00057 0.00000 0.02308 0.02301 -2.93176 D41 -0.91636 -0.00031 0.00000 0.01188 0.01184 -0.90451 D42 1.19466 -0.00064 0.00000 0.00523 0.00521 1.19987 D43 1.21743 0.00090 0.00000 0.02971 0.02961 1.24705 D44 -3.02733 0.00003 0.00000 0.01851 0.01845 -3.00889 D45 -0.91632 -0.00031 0.00000 0.01186 0.01182 -0.90450 Item Value Threshold Converged? Maximum Force 0.014799 0.000450 NO RMS Force 0.003607 0.000300 NO Maximum Displacement 0.178614 0.001800 NO RMS Displacement 0.039745 0.001200 NO Predicted change in Energy=-4.546276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.515777 0.000035 -0.000190 2 17 0 1.902718 1.650554 0.409811 3 17 0 1.903476 -1.649975 -0.409535 4 15 0 -1.055598 1.450234 -0.410418 5 1 0 -0.947498 2.081408 -1.663023 6 15 0 -1.055201 -1.450545 0.410165 7 1 0 -0.946385 -2.081785 1.662672 8 6 0 -2.707742 -0.566294 0.520569 9 1 0 -3.545913 -1.254160 0.374229 10 1 0 -2.775606 -0.153834 1.532852 11 6 0 -2.708076 0.565724 -0.520010 12 1 0 -2.776353 0.153242 -1.532258 13 1 0 -3.546270 1.253479 -0.373288 14 1 0 -1.302868 -2.546628 -0.439509 15 1 0 -1.303031 2.546298 0.439334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194520 0.000000 3 Cl 2.194494 3.400708 0.000000 4 P 2.177288 3.076449 4.285722 0.000000 5 H 3.039457 3.550493 4.860298 1.406800 0.000000 6 P 2.177280 4.285569 3.076597 3.014610 4.096877 7 H 3.039244 4.859774 3.549959 4.096924 5.328454 8 C 3.314060 5.116935 4.827296 2.768158 3.857053 9 H 4.267379 6.174642 5.519674 3.759133 4.693417 10 H 3.634157 5.138458 5.282529 3.050862 4.307192 11 C 3.314128 4.827095 5.117415 1.877512 2.589095 12 H 3.634395 5.282734 5.139348 2.429344 2.660759 13 H 4.267382 5.519274 6.175038 2.498707 3.017035 14 H 3.160057 5.349155 3.329493 4.004609 4.800207 15 H 3.159857 3.328672 5.348922 1.408778 2.182299 6 7 8 9 10 6 P 0.000000 7 H 1.406797 0.000000 8 C 1.877493 2.589110 0.000000 9 H 2.498701 3.017051 1.094123 0.000000 10 H 2.429337 2.660808 1.095192 1.773838 0.000000 11 C 2.768134 3.857067 1.537619 2.193994 2.176366 12 H 3.050820 4.307169 2.176359 2.491524 3.080454 13 H 3.759119 4.693456 2.194012 2.616684 2.491551 14 H 1.408788 2.182275 2.610966 2.713650 3.432875 15 H 4.004625 4.800303 3.415852 4.413416 3.264195 11 12 13 14 15 11 C 0.000000 12 H 1.095194 0.000000 13 H 1.094122 1.773839 0.000000 14 H 3.415820 3.264131 4.413394 0.000000 15 H 2.610970 3.432866 2.713642 5.168196 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 0.535007 0.000015 -0.000185 2 17 0 1.922003 1.638294 0.456106 3 17 0 1.922651 -1.637873 -0.455786 4 15 0 -1.036314 1.461238 -0.369456 5 1 0 -0.928181 2.127404 -1.603804 6 15 0 -1.036025 -1.461482 0.369180 7 1 0 -0.927242 -2.127719 1.603430 8 6 0 -2.688536 -0.580630 0.504410 9 1 0 -3.526730 -1.264075 0.338766 10 1 0 -2.756393 -0.196814 1.527897 11 6 0 -2.688822 0.580221 -0.503905 12 1 0 -2.757105 0.196386 -1.527359 13 1 0 -3.526993 1.263605 -0.337895 14 1 0 -1.283724 -2.533214 -0.511001 15 1 0 -1.283715 2.532966 0.510798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855211 0.8446008 0.5539838 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.6668067157 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003793 -0.000001 0.000017 Ang= -0.43 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.34494702 A.U. after 14 cycles NFock= 14 Conv=0.69D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.009599380 0.000003225 0.000001901 2 17 -0.000099324 -0.000935400 -0.004158967 3 17 -0.000105571 0.000934994 0.004154373 4 15 0.004096019 -0.007587766 0.003214531 5 1 -0.000292222 0.001631883 0.000333264 6 15 0.004105045 0.007582691 -0.003204881 7 1 -0.000297474 -0.001632688 -0.000333305 8 6 0.002482525 -0.002481183 -0.001316644 9 1 -0.000481706 0.000118005 0.000673939 10 1 -0.000936359 -0.000045834 0.000588451 11 6 0.002490009 0.002483539 0.001309963 12 1 -0.000938371 0.000045742 -0.000587534 13 1 -0.000482944 -0.000119030 -0.000672586 14 1 0.000030830 -0.000471134 -0.000247036 15 1 0.000028924 0.000472957 0.000244530 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599380 RMS 0.002732770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006755765 RMS 0.001700344 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.10D-03 DEPred=-4.55D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0453D-01 Trust test= 1.34D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.01449 0.02929 0.03804 0.03940 Eigenvalues --- 0.04701 0.04850 0.04951 0.05119 0.05718 Eigenvalues --- 0.06142 0.06315 0.06789 0.07384 0.07447 Eigenvalues --- 0.07749 0.08373 0.08955 0.08983 0.11050 Eigenvalues --- 0.11734 0.12462 0.12843 0.12934 0.13202 Eigenvalues --- 0.14319 0.19224 0.19633 0.20517 0.21077 Eigenvalues --- 0.21197 0.21292 0.21923 0.22563 0.27577 Eigenvalues --- 0.34278 0.34283 0.34530 0.34538 RFO step: Lambda=-1.91365856D-03 EMin= 5.10339520D-03 Quartic linear search produced a step of 0.59752. Iteration 1 RMS(Cart)= 0.04789046 RMS(Int)= 0.00181505 Iteration 2 RMS(Cart)= 0.00161807 RMS(Int)= 0.00029811 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00029810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14704 -0.00154 -0.04900 0.01775 -0.03124 4.11580 R2 4.14699 -0.00154 -0.04903 0.01776 -0.03127 4.11572 R3 4.11448 -0.00676 -0.06460 -0.03543 -0.10012 4.01436 R4 4.11446 -0.00675 -0.06458 -0.03542 -0.10010 4.01436 R5 2.65847 0.00041 -0.00804 0.00863 0.00058 2.65905 R6 3.54798 -0.00151 -0.03149 0.00884 -0.02254 3.52544 R7 2.66221 0.00051 -0.00989 0.01066 0.00077 2.66297 R8 2.65846 0.00041 -0.00805 0.00863 0.00058 2.65904 R9 3.54795 -0.00150 -0.03145 0.00885 -0.02250 3.52544 R10 2.66222 0.00051 -0.00987 0.01064 0.00077 2.66300 R11 2.06759 0.00020 0.00187 -0.00029 0.00158 2.06917 R12 2.06961 0.00059 0.00059 0.00231 0.00290 2.07251 R13 2.90568 -0.00012 -0.01053 0.00815 -0.00237 2.90331 R14 2.06962 0.00058 0.00058 0.00231 0.00290 2.07251 R15 2.06759 0.00020 0.00188 -0.00030 0.00158 2.06917 A1 1.77287 -0.00222 -0.00901 -0.02219 -0.03014 1.74273 A2 1.56117 -0.00101 -0.00662 -0.00888 -0.01409 1.54709 A3 2.74370 0.00441 0.02404 0.04459 0.06884 2.81254 A4 2.74409 0.00441 0.02401 0.04452 0.06873 2.81282 A5 1.56128 -0.00101 -0.00663 -0.00889 -0.01410 1.54718 A6 1.52931 0.00125 0.00446 0.00922 0.01432 1.54363 A7 1.99450 0.00116 0.01407 0.00644 0.02079 2.01529 A8 1.90967 0.00016 0.00708 0.00374 0.01042 1.92008 A9 2.13096 -0.00078 0.00077 -0.01176 -0.01104 2.11991 A10 1.79982 -0.00127 -0.00991 -0.00086 -0.01096 1.78886 A11 1.77368 -0.00063 -0.01385 -0.00326 -0.01717 1.75651 A12 1.82054 0.00121 -0.00162 0.00698 0.00552 1.82606 A13 1.99428 0.00117 0.01413 0.00651 0.02092 2.01519 A14 1.90963 0.00016 0.00706 0.00374 0.01041 1.92004 A15 2.13120 -0.00078 0.00074 -0.01182 -0.01113 2.12007 A16 1.79985 -0.00127 -0.00990 -0.00088 -0.01097 1.78888 A17 1.77365 -0.00063 -0.01386 -0.00325 -0.01717 1.75648 A18 1.82055 0.00121 -0.00163 0.00697 0.00550 1.82604 A19 1.95015 0.00078 0.00586 0.00725 0.01298 1.96313 A20 1.86112 -0.00011 -0.00438 0.00297 -0.00109 1.86003 A21 1.88298 -0.00042 -0.00059 -0.00127 -0.00239 1.88058 A22 1.88907 -0.00051 -0.00511 -0.00819 -0.01331 1.87576 A23 1.95214 0.00035 0.00581 0.00289 0.00891 1.96105 A24 1.92648 -0.00011 -0.00201 -0.00366 -0.00573 1.92076 A25 1.88299 -0.00042 -0.00061 -0.00127 -0.00240 1.88058 A26 1.86111 -0.00011 -0.00435 0.00298 -0.00106 1.86005 A27 1.95013 0.00078 0.00586 0.00725 0.01299 1.96313 A28 1.92647 -0.00011 -0.00201 -0.00366 -0.00573 1.92074 A29 1.95217 0.00035 0.00581 0.00287 0.00889 1.96106 A30 1.88907 -0.00051 -0.00511 -0.00819 -0.01332 1.87575 D1 1.33190 -0.00355 -0.02169 -0.04684 -0.06864 1.26326 D2 -2.94370 -0.00433 -0.02117 -0.04159 -0.06261 -3.00631 D3 -0.81384 -0.00308 -0.01613 -0.03751 -0.05372 -0.86756 D4 -0.75737 -0.00025 -0.01069 -0.01789 -0.02873 -0.78610 D5 1.25021 -0.00103 -0.01017 -0.01264 -0.02269 1.22752 D6 -2.90311 0.00023 -0.00514 -0.00856 -0.01381 -2.91692 D7 -2.20438 0.00087 0.00283 -0.00185 0.00092 -2.20347 D8 -0.19680 0.00009 0.00335 0.00340 0.00695 -0.18984 D9 1.93306 0.00135 0.00839 0.00748 0.01584 1.94890 D10 -0.75781 -0.00025 -0.01068 -0.01787 -0.02869 -0.78650 D11 1.24966 -0.00103 -0.01014 -0.01259 -0.02261 1.22705 D12 -2.90350 0.00023 -0.00515 -0.00857 -0.01383 -2.91733 D13 1.33124 -0.00355 -0.02164 -0.04674 -0.06850 1.26274 D14 -2.94448 -0.00433 -0.02110 -0.04147 -0.06242 -3.00690 D15 -0.81445 -0.00307 -0.01612 -0.03745 -0.05364 -0.86809 D16 -2.20466 0.00087 0.00284 -0.00183 0.00095 -2.20371 D17 -0.19719 0.00009 0.00338 0.00345 0.00703 -0.19016 D18 1.93283 0.00135 0.00837 0.00747 0.01581 1.94864 D19 0.63960 -0.00075 -0.01628 -0.01354 -0.03005 0.60956 D20 -1.42993 -0.00035 -0.01127 -0.01018 -0.02156 -1.45149 D21 2.79239 -0.00009 -0.00569 -0.00610 -0.01193 2.78046 D22 2.76874 -0.00002 -0.00183 -0.00464 -0.00669 2.76205 D23 0.69921 0.00038 0.00318 -0.00128 0.00179 0.70100 D24 -1.36166 0.00064 0.00876 0.00280 0.01143 -1.35023 D25 -1.66715 -0.00075 -0.02075 -0.00625 -0.02711 -1.69427 D26 2.54650 -0.00034 -0.01574 -0.00289 -0.01863 2.52788 D27 0.48563 -0.00008 -0.01016 0.00120 -0.00899 0.47664 D28 2.79268 -0.00009 -0.00570 -0.00613 -0.01197 2.78071 D29 -1.42963 -0.00035 -0.01129 -0.01022 -0.02162 -1.45125 D30 0.63992 -0.00076 -0.01630 -0.01358 -0.03011 0.60981 D31 -1.36163 0.00064 0.00881 0.00285 0.01152 -1.35011 D32 0.69925 0.00038 0.00322 -0.00124 0.00187 0.70112 D33 2.76880 -0.00002 -0.00179 -0.00461 -0.00662 2.76217 D34 0.48564 -0.00008 -0.01012 0.00124 -0.00890 0.47673 D35 2.54652 -0.00034 -0.01571 -0.00285 -0.01855 2.52796 D36 -1.66712 -0.00074 -0.02072 -0.00621 -0.02705 -1.69417 D37 -0.78022 0.00133 0.02438 0.02097 0.04504 -0.73518 D38 1.24703 0.00089 0.01771 0.02183 0.03934 1.28637 D39 -2.93177 0.00040 0.01375 0.01085 0.02444 -2.90733 D40 -2.93176 0.00040 0.01375 0.01085 0.02443 -2.90733 D41 -0.90451 -0.00003 0.00708 0.01171 0.01873 -0.88579 D42 1.19987 -0.00053 0.00312 0.00074 0.00383 1.20370 D43 1.24705 0.00089 0.01770 0.02181 0.03931 1.28635 D44 -3.00889 0.00046 0.01102 0.02268 0.03360 -2.97529 D45 -0.90450 -0.00004 0.00706 0.01170 0.01870 -0.88580 Item Value Threshold Converged? Maximum Force 0.006756 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.271838 0.001800 NO RMS Displacement 0.048027 0.001200 NO Predicted change in Energy=-2.381360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.477299 0.000042 -0.000153 2 17 0 1.879114 1.645557 0.265961 3 17 0 1.879766 -1.644932 -0.265862 4 15 0 -1.045283 1.427706 -0.395371 5 1 0 -0.955146 2.079877 -1.638956 6 15 0 -1.044876 -1.428013 0.395221 7 1 0 -0.954158 -2.080313 1.638691 8 6 0 -2.703009 -0.580011 0.504287 9 1 0 -3.537686 -1.270597 0.345099 10 1 0 -2.788388 -0.190170 1.525826 11 6 0 -2.703319 0.579432 -0.503737 12 1 0 -2.789080 0.189564 -1.525234 13 1 0 -3.538043 1.269882 -0.344199 14 1 0 -1.262764 -2.526849 -0.459718 15 1 0 -1.262998 2.526578 0.459548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.177986 0.000000 3 Cl 2.177947 3.333190 0.000000 4 P 2.124307 3.006147 4.244266 0.000000 5 H 3.010530 3.442437 4.878147 1.407109 0.000000 6 P 2.124307 4.244204 3.006263 2.963135 4.056011 7 H 3.010441 4.877902 3.442093 4.056096 5.296239 8 C 3.271892 5.099589 4.767495 2.754699 3.837123 9 H 4.225379 6.152393 5.464630 3.747160 4.672436 10 H 3.609640 5.171337 5.207508 3.057276 4.304617 11 C 3.271945 4.767363 5.099907 1.865582 2.568300 12 H 3.609851 5.207718 5.171993 2.418763 2.636196 13 H 4.225380 5.464341 6.152636 2.498275 3.000641 14 H 3.102289 5.273232 3.269686 3.961054 4.765202 15 H 3.102151 3.269027 5.273014 1.409186 2.167495 6 7 8 9 10 6 P 0.000000 7 H 1.407104 0.000000 8 C 1.865585 2.568318 0.000000 9 H 2.498278 3.000606 1.094959 0.000000 10 H 2.418751 2.636244 1.096726 1.767169 0.000000 11 C 2.754705 3.837161 1.536366 2.199841 2.172245 12 H 3.057278 4.304613 2.172235 2.488097 3.074599 13 H 3.747167 4.672485 2.199844 2.632330 2.488117 14 H 1.409197 2.167476 2.606490 2.720510 3.424907 15 H 3.961124 4.765417 3.424401 4.427848 3.293096 11 12 13 14 15 11 C 0.000000 12 H 1.096726 0.000000 13 H 1.094960 1.767166 0.000000 14 H 3.424343 3.293002 4.427799 0.000000 15 H 2.606495 3.424897 2.720501 5.136358 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 0.509561 -0.000005 -0.000135 2 17 0 1.911500 1.622379 0.382045 3 17 0 1.911904 -1.622106 -0.381809 4 15 0 -1.012897 1.452219 -0.293138 5 1 0 -0.922672 2.190938 -1.487336 6 15 0 -1.012740 -1.452380 0.292928 7 1 0 -0.922109 -2.191235 1.487005 8 6 0 -2.670808 -0.614113 0.461824 9 1 0 -3.505536 -1.291602 0.254041 10 1 0 -2.756185 -0.297697 1.508438 11 6 0 -2.670997 0.613903 -0.461430 12 1 0 -2.756760 0.297470 -1.508007 13 1 0 -3.505671 1.291366 -0.253344 14 1 0 -1.230691 -2.487796 -0.637796 15 1 0 -1.230547 2.487708 0.637558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3296680 0.8727137 0.5627301 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.1996654656 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004381 0.000000 0.000023 Ang= -0.50 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.34768632 A.U. after 14 cycles NFock= 14 Conv=0.64D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001575900 0.000004140 0.000002841 2 17 0.002210407 0.002831795 -0.002919789 3 17 0.002210053 -0.002834695 0.002915692 4 15 0.000225015 0.002366439 0.000463620 5 1 0.000590352 0.000845836 -0.000006581 6 15 0.000227180 -0.002367369 -0.000461556 7 1 0.000587840 -0.000845521 0.000007349 8 6 -0.002026481 0.000080501 0.001368549 9 1 0.000287539 0.000135697 -0.000340402 10 1 -0.000282292 -0.000209370 0.000096900 11 6 -0.002027787 -0.000083163 -0.001369288 12 1 -0.000282254 0.000209709 -0.000097414 13 1 0.000288139 -0.000135981 0.000340787 14 1 -0.000214656 0.000152109 -0.001042670 15 1 -0.000217154 -0.000150125 0.001041961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002919789 RMS 0.001283971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434016 RMS 0.001226488 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-03 DEPred=-2.38D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3610D-01 Trust test= 1.15D+00 RLast= 2.79D-01 DXMaxT set to 8.36D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.01444 0.02607 0.03183 0.03774 Eigenvalues --- 0.04423 0.04536 0.04913 0.05076 0.05722 Eigenvalues --- 0.05929 0.06271 0.06282 0.07361 0.07446 Eigenvalues --- 0.07824 0.08466 0.09068 0.09074 0.11162 Eigenvalues --- 0.11773 0.12462 0.12862 0.12964 0.13202 Eigenvalues --- 0.16726 0.19276 0.20610 0.20791 0.21077 Eigenvalues --- 0.21222 0.21292 0.22079 0.25212 0.28940 Eigenvalues --- 0.34278 0.34280 0.34530 0.34591 RFO step: Lambda=-1.22325175D-03 EMin= 4.91165500D-03 Quartic linear search produced a step of 0.34140. Iteration 1 RMS(Cart)= 0.04139140 RMS(Int)= 0.00186862 Iteration 2 RMS(Cart)= 0.00171836 RMS(Int)= 0.00030411 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00030401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11580 0.00321 -0.01067 0.01522 0.00456 4.12035 R2 4.11572 0.00321 -0.01068 0.01524 0.00457 4.12029 R3 4.01436 0.00184 -0.03418 0.00392 -0.03047 3.98389 R4 4.01436 0.00183 -0.03418 0.00391 -0.03047 3.98389 R5 2.65905 0.00043 0.00020 -0.00109 -0.00089 2.65816 R6 3.52544 0.00263 -0.00770 0.00606 -0.00149 3.52395 R7 2.66297 0.00055 0.00026 -0.00122 -0.00095 2.66202 R8 2.65904 0.00043 0.00020 -0.00109 -0.00089 2.65815 R9 3.52544 0.00263 -0.00768 0.00606 -0.00148 3.52396 R10 2.66300 0.00055 0.00026 -0.00122 -0.00095 2.66204 R11 2.06917 -0.00025 0.00054 -0.00030 0.00024 2.06941 R12 2.07251 0.00004 0.00099 -0.00002 0.00097 2.07348 R13 2.90331 0.00138 -0.00081 0.00453 0.00394 2.90725 R14 2.07251 0.00004 0.00099 -0.00002 0.00096 2.07348 R15 2.06917 -0.00026 0.00054 -0.00030 0.00024 2.06941 A1 1.74273 -0.00146 -0.01029 -0.01432 -0.02405 1.71867 A2 1.54709 -0.00078 -0.00481 -0.00711 -0.01027 1.53682 A3 2.81254 0.00343 0.02350 0.03817 0.06185 2.87438 A4 2.81282 0.00343 0.02346 0.03811 0.06174 2.87457 A5 1.54718 -0.00078 -0.00482 -0.00711 -0.01028 1.53689 A6 1.54363 0.00106 0.00489 0.00588 0.01151 1.55513 A7 2.01529 0.00055 0.00710 0.00646 0.01379 2.02908 A8 1.92008 -0.00075 0.00356 -0.00097 0.00192 1.92200 A9 2.11991 -0.00064 -0.00377 -0.00672 -0.01039 2.10952 A10 1.78886 -0.00010 -0.00374 0.00140 -0.00221 1.78665 A11 1.75651 -0.00001 -0.00586 -0.00066 -0.00658 1.74993 A12 1.82606 0.00112 0.00188 0.00143 0.00360 1.82966 A13 2.01519 0.00055 0.00714 0.00650 0.01387 2.02907 A14 1.92004 -0.00075 0.00355 -0.00096 0.00193 1.92196 A15 2.12007 -0.00064 -0.00380 -0.00677 -0.01047 2.10959 A16 1.78888 -0.00010 -0.00375 0.00140 -0.00222 1.78666 A17 1.75648 -0.00001 -0.00586 -0.00066 -0.00657 1.74992 A18 1.82604 0.00112 0.00188 0.00143 0.00359 1.82963 A19 1.96313 -0.00008 0.00443 -0.00179 0.00258 1.96571 A20 1.86003 -0.00018 -0.00037 -0.00252 -0.00273 1.85730 A21 1.88058 0.00045 -0.00082 0.00745 0.00639 1.88698 A22 1.87576 0.00008 -0.00454 -0.00084 -0.00541 1.87035 A23 1.96105 -0.00007 0.00304 -0.00316 0.00000 1.96105 A24 1.92076 -0.00021 -0.00196 0.00082 -0.00118 1.91958 A25 1.88058 0.00045 -0.00082 0.00744 0.00639 1.88697 A26 1.86005 -0.00018 -0.00036 -0.00251 -0.00272 1.85733 A27 1.96313 -0.00008 0.00444 -0.00179 0.00259 1.96571 A28 1.92074 -0.00021 -0.00196 0.00082 -0.00118 1.91957 A29 1.96106 -0.00007 0.00303 -0.00316 -0.00001 1.96104 A30 1.87575 0.00008 -0.00455 -0.00084 -0.00541 1.87035 D1 1.26326 -0.00287 -0.02343 -0.03758 -0.06094 1.20232 D2 -3.00631 -0.00317 -0.02137 -0.03242 -0.05362 -3.05993 D3 -0.86756 -0.00281 -0.01834 -0.03682 -0.05517 -0.92273 D4 -0.78610 -0.00039 -0.00981 -0.02189 -0.03179 -0.81789 D5 1.22752 -0.00070 -0.00775 -0.01672 -0.02448 1.20304 D6 -2.91692 -0.00034 -0.00471 -0.02113 -0.02603 -2.94295 D7 -2.20347 0.00057 0.00031 0.00125 0.00160 -2.20186 D8 -0.18984 0.00026 0.00237 0.00642 0.00892 -0.18093 D9 1.94890 0.00062 0.00541 0.00201 0.00736 1.95626 D10 -0.78650 -0.00039 -0.00980 -0.02188 -0.03178 -0.81828 D11 1.22705 -0.00070 -0.00772 -0.01669 -0.02442 1.20263 D12 -2.91733 -0.00034 -0.00472 -0.02113 -0.02605 -2.94338 D13 1.26274 -0.00286 -0.02339 -0.03750 -0.06080 1.20193 D14 -3.00690 -0.00317 -0.02131 -0.03230 -0.05344 -3.06034 D15 -0.86809 -0.00281 -0.01831 -0.03675 -0.05507 -0.92316 D16 -2.20371 0.00057 0.00032 0.00127 0.00163 -2.20208 D17 -0.19016 0.00026 0.00240 0.00647 0.00899 -0.18117 D18 1.94864 0.00062 0.00540 0.00202 0.00737 1.95601 D19 0.60956 -0.00057 -0.01026 -0.02003 -0.03047 0.57909 D20 -1.45149 -0.00046 -0.00736 -0.02346 -0.03091 -1.48240 D21 2.78046 -0.00040 -0.00407 -0.01990 -0.02408 2.75638 D22 2.76205 -0.00037 -0.00229 -0.01210 -0.01451 2.74753 D23 0.70100 -0.00025 0.00061 -0.01553 -0.01496 0.68604 D24 -1.35023 -0.00019 0.00390 -0.01197 -0.00813 -1.35836 D25 -1.69427 -0.00007 -0.00926 -0.01193 -0.02125 -1.71552 D26 2.52788 0.00004 -0.00636 -0.01536 -0.02170 2.50618 D27 0.47664 0.00010 -0.00307 -0.01179 -0.01487 0.46177 D28 2.78071 -0.00040 -0.00409 -0.01993 -0.02413 2.75658 D29 -1.45125 -0.00046 -0.00738 -0.02349 -0.03097 -1.48221 D30 0.60981 -0.00058 -0.01028 -0.02007 -0.03053 0.57928 D31 -1.35011 -0.00019 0.00393 -0.01194 -0.00807 -1.35818 D32 0.70112 -0.00025 0.00064 -0.01551 -0.01491 0.68621 D33 2.76217 -0.00036 -0.00226 -0.01209 -0.01447 2.74770 D34 0.47673 0.00010 -0.00304 -0.01176 -0.01480 0.46193 D35 2.52796 0.00004 -0.00633 -0.01533 -0.02164 2.50632 D36 -1.69417 -0.00007 -0.00923 -0.01191 -0.02121 -1.71537 D37 -0.73518 0.00032 0.01538 0.02181 0.03704 -0.69814 D38 1.28637 0.00024 0.01343 0.02343 0.03675 1.32312 D39 -2.90733 0.00015 0.00834 0.02086 0.02912 -2.87821 D40 -2.90733 0.00015 0.00834 0.02085 0.02911 -2.87822 D41 -0.88579 0.00007 0.00639 0.02247 0.02883 -0.85696 D42 1.20370 -0.00002 0.00131 0.01990 0.02120 1.22490 D43 1.28635 0.00024 0.01342 0.02343 0.03674 1.32309 D44 -2.97529 0.00016 0.01147 0.02504 0.03646 -2.93883 D45 -0.88580 0.00007 0.00639 0.02247 0.02882 -0.85698 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.245262 0.001800 NO RMS Displacement 0.042321 0.001200 NO Predicted change in Energy=-9.233551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.461733 0.000048 -0.000120 2 17 0 1.885101 1.646129 0.136174 3 17 0 1.885685 -1.645498 -0.136246 4 15 0 -1.040817 1.426470 -0.390132 5 1 0 -0.962293 2.090565 -1.627648 6 15 0 -1.040399 -1.426761 0.390073 7 1 0 -0.961390 -2.091020 1.627464 8 6 0 -2.705934 -0.593935 0.489456 9 1 0 -3.534577 -1.285762 0.305236 10 1 0 -2.810127 -0.230930 1.519650 11 6 0 -2.706227 0.593342 -0.488914 12 1 0 -2.810757 0.230310 -1.519064 13 1 0 -3.534933 1.285011 -0.304379 14 1 0 -1.236662 -2.523762 -0.471600 15 1 0 -1.236976 2.523545 0.471453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.180398 0.000000 3 Cl 2.180365 3.302881 0.000000 4 P 2.108185 2.980980 4.250395 0.000000 5 H 3.007816 3.378793 4.928836 1.406639 0.000000 6 P 2.108184 4.250373 2.981078 2.957981 4.055722 7 H 3.007803 4.928767 3.378609 4.055828 5.299189 8 C 3.259849 5.120576 4.751868 2.761943 3.837832 9 H 4.209162 6.164209 5.450096 3.749477 4.663933 10 H 3.614986 5.242378 5.176258 3.086212 4.325426 11 C 3.259891 4.751777 5.120784 1.864792 2.565092 12 H 3.615163 5.176431 5.242844 2.416190 2.624720 13 H 4.209162 5.449887 6.164353 2.499596 3.003071 14 H 3.078386 5.244310 3.260806 3.955923 4.764844 15 H 3.078316 3.260312 5.244161 1.408680 2.160821 6 7 8 9 10 6 P 0.000000 7 H 1.406633 0.000000 8 C 1.864800 2.565104 0.000000 9 H 2.499600 3.003001 1.095085 0.000000 10 H 2.416173 2.624765 1.097237 1.764170 0.000000 11 C 2.761959 3.837879 1.538452 2.201788 2.173603 12 H 3.086237 4.325433 2.173596 2.480012 3.073520 13 H 3.749489 4.663982 2.201784 2.642064 2.480020 14 H 1.408691 2.160812 2.608950 2.723331 3.420227 15 H 3.956031 4.765136 3.446280 4.451675 3.340756 11 12 13 14 15 11 C 0.000000 12 H 1.097236 0.000000 13 H 1.095086 1.764166 0.000000 14 H 3.446196 3.340640 4.451603 0.000000 15 H 2.608962 3.420215 2.723324 5.134653 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 0.495189 -0.000013 -0.000087 2 17 0 1.918722 1.620688 0.317744 3 17 0 1.918975 -1.620512 -0.317584 4 15 0 -1.007193 1.460995 -0.229765 5 1 0 -0.928538 2.258064 -1.386107 6 15 0 -1.007112 -1.461097 0.229613 7 1 0 -0.928234 -2.258333 1.385818 8 6 0 -2.672565 -0.644221 0.420565 9 1 0 -3.501271 -1.311296 0.160820 10 1 0 -2.776772 -0.397544 1.484623 11 6 0 -2.672685 0.644117 -0.420280 12 1 0 -2.777202 0.397430 -1.484306 13 1 0 -3.501328 1.311180 -0.160302 14 1 0 -1.203446 -2.455887 -0.748271 15 1 0 -1.203280 2.455910 0.748025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3435299 0.8816864 0.5606889 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1027.9169940704 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003927 0.000000 0.000014 Ang= -0.45 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.34902206 A.U. after 13 cycles NFock= 13 Conv=0.99D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004652889 0.000004355 0.000003216 2 17 0.001330796 0.003088245 -0.002495612 3 17 0.001331628 -0.003091275 0.002492343 4 15 -0.001627791 0.004577813 -0.000309396 5 1 0.000689919 0.000442979 -0.000355635 6 15 -0.001629705 -0.004578286 0.000306158 7 1 0.000689457 -0.000442351 0.000357024 8 6 -0.002778787 0.001311345 0.001868409 9 1 0.000471837 0.000132922 -0.000651759 10 1 -0.000011713 -0.000102355 -0.000185660 11 6 -0.002782873 -0.001314827 -0.001866705 12 1 -0.000010664 0.000102764 0.000184848 13 1 0.000473062 -0.000132951 0.000651641 14 1 -0.000397976 0.000278497 -0.001507100 15 1 -0.000400081 -0.000276874 0.001508227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652889 RMS 0.001751609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004266086 RMS 0.001191188 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.34D-03 DEPred=-9.23D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.4061D+00 6.8981D-01 Trust test= 1.45D+00 RLast= 2.30D-01 DXMaxT set to 8.36D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.01433 0.01447 0.03055 0.03749 Eigenvalues --- 0.04275 0.04335 0.04899 0.05050 0.05550 Eigenvalues --- 0.05696 0.06255 0.06565 0.07448 0.07511 Eigenvalues --- 0.08025 0.08532 0.09092 0.09099 0.11178 Eigenvalues --- 0.11824 0.12462 0.12889 0.13197 0.13337 Eigenvalues --- 0.17404 0.19317 0.20678 0.20919 0.21077 Eigenvalues --- 0.21244 0.21292 0.22222 0.25868 0.28440 Eigenvalues --- 0.34278 0.34313 0.34530 0.34597 RFO step: Lambda=-1.01091323D-03 EMin= 4.59245123D-03 Quartic linear search produced a step of 1.42769. Iteration 1 RMS(Cart)= 0.06570413 RMS(Int)= 0.00852234 Iteration 2 RMS(Cart)= 0.01071040 RMS(Int)= 0.00136475 Iteration 3 RMS(Cart)= 0.00055846 RMS(Int)= 0.00129522 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00129521 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12035 0.00304 0.00651 0.00707 0.01358 4.13393 R2 4.12029 0.00305 0.00652 0.00708 0.01360 4.13390 R3 3.98389 0.00427 -0.04350 0.02856 -0.01617 3.96772 R4 3.98389 0.00427 -0.04350 0.02856 -0.01618 3.96771 R5 2.65816 0.00056 -0.00127 0.00121 -0.00006 2.65811 R6 3.52395 0.00313 -0.00213 0.00910 0.00768 3.53163 R7 2.66202 0.00076 -0.00136 0.00221 0.00085 2.66287 R8 2.65815 0.00056 -0.00127 0.00122 -0.00005 2.65810 R9 3.52396 0.00312 -0.00212 0.00908 0.00768 3.53164 R10 2.66204 0.00076 -0.00136 0.00220 0.00084 2.66288 R11 2.06941 -0.00033 0.00034 -0.00061 -0.00027 2.06914 R12 2.07348 -0.00021 0.00138 -0.00101 0.00036 2.07384 R13 2.90725 0.00089 0.00563 -0.00042 0.00685 2.91411 R14 2.07348 -0.00021 0.00138 -0.00101 0.00036 2.07384 R15 2.06941 -0.00033 0.00034 -0.00061 -0.00027 2.06914 A1 1.71867 -0.00089 -0.03434 -0.00648 -0.04162 1.67705 A2 1.53682 -0.00045 -0.01466 -0.00343 -0.01143 1.52539 A3 2.87438 0.00238 0.08830 0.02396 0.11273 2.98711 A4 2.87457 0.00238 0.08815 0.02392 0.11255 2.98711 A5 1.53689 -0.00046 -0.01468 -0.00343 -0.01147 1.52542 A6 1.55513 0.00067 0.01643 0.00132 0.02152 1.57666 A7 2.02908 0.00028 0.01969 0.00346 0.02408 2.05315 A8 1.92200 -0.00096 0.00274 -0.00546 -0.00611 1.91589 A9 2.10952 -0.00046 -0.01484 -0.00588 -0.02000 2.08952 A10 1.78665 0.00024 -0.00316 0.00189 0.00003 1.78668 A11 1.74993 0.00030 -0.00939 0.00740 -0.00236 1.74758 A12 1.82966 0.00084 0.00513 0.00014 0.00633 1.83599 A13 2.02907 0.00028 0.01981 0.00345 0.02419 2.05326 A14 1.92196 -0.00096 0.00275 -0.00545 -0.00610 1.91586 A15 2.10959 -0.00046 -0.01495 -0.00589 -0.02013 2.08946 A16 1.78666 0.00024 -0.00317 0.00189 0.00002 1.78667 A17 1.74992 0.00030 -0.00937 0.00740 -0.00234 1.74758 A18 1.82963 0.00084 0.00512 0.00015 0.00632 1.83595 A19 1.96571 -0.00039 0.00369 -0.00537 -0.00190 1.96380 A20 1.85730 -0.00012 -0.00390 0.00108 -0.00264 1.85467 A21 1.88698 0.00073 0.00913 0.00640 0.01550 1.90248 A22 1.87035 0.00030 -0.00772 0.00356 -0.00418 1.86617 A23 1.96105 -0.00029 0.00000 -0.00659 -0.00645 1.95460 A24 1.91958 -0.00025 -0.00169 0.00134 -0.00056 1.91902 A25 1.88697 0.00073 0.00912 0.00640 0.01550 1.90246 A26 1.85733 -0.00012 -0.00388 0.00107 -0.00263 1.85470 A27 1.96571 -0.00039 0.00369 -0.00538 -0.00190 1.96381 A28 1.91957 -0.00025 -0.00168 0.00134 -0.00055 1.91902 A29 1.96104 -0.00029 -0.00002 -0.00658 -0.00647 1.95458 A30 1.87035 0.00030 -0.00772 0.00356 -0.00418 1.86617 D1 1.20232 -0.00191 -0.08700 -0.02319 -0.10916 1.09316 D2 -3.05993 -0.00212 -0.07655 -0.02248 -0.09794 3.12532 D3 -0.92273 -0.00221 -0.07877 -0.03221 -0.11054 -1.03328 D4 -0.81789 -0.00046 -0.04539 -0.02362 -0.06924 -0.88713 D5 1.20304 -0.00067 -0.03495 -0.02291 -0.05802 1.14503 D6 -2.94295 -0.00076 -0.03716 -0.03264 -0.07062 -3.01357 D7 -2.20186 0.00047 0.00229 0.00159 0.00405 -2.19782 D8 -0.18093 0.00027 0.01273 0.00230 0.01527 -0.16566 D9 1.95626 0.00018 0.01051 -0.00743 0.00266 1.95893 D10 -0.81828 -0.00046 -0.04537 -0.02363 -0.06923 -0.88751 D11 1.20263 -0.00067 -0.03486 -0.02291 -0.05794 1.14469 D12 -2.94338 -0.00076 -0.03719 -0.03263 -0.07064 -3.01402 D13 1.20193 -0.00191 -0.08681 -0.02313 -0.10891 1.09302 D14 -3.06034 -0.00211 -0.07630 -0.02241 -0.09762 3.12523 D15 -0.92316 -0.00220 -0.07862 -0.03214 -0.11032 -1.03349 D16 -2.20208 0.00047 0.00233 0.00161 0.00411 -2.19797 D17 -0.18117 0.00027 0.01284 0.00232 0.01541 -0.16576 D18 1.95601 0.00018 0.01052 -0.00740 0.00270 1.95871 D19 0.57909 -0.00033 -0.04350 -0.00412 -0.04808 0.53101 D20 -1.48240 -0.00036 -0.04414 -0.00951 -0.05398 -1.53638 D21 2.75638 -0.00043 -0.03438 -0.01156 -0.04627 2.71011 D22 2.74753 -0.00036 -0.02072 -0.00172 -0.02272 2.72481 D23 0.68604 -0.00038 -0.02136 -0.00711 -0.02862 0.65742 D24 -1.35836 -0.00046 -0.01160 -0.00916 -0.02092 -1.37928 D25 -1.71552 0.00030 -0.03034 0.00690 -0.02339 -1.73890 D26 2.50618 0.00027 -0.03098 0.00151 -0.02929 2.47689 D27 0.46177 0.00019 -0.02122 -0.00054 -0.02158 0.44019 D28 2.75658 -0.00043 -0.03444 -0.01159 -0.04636 2.71023 D29 -1.48221 -0.00036 -0.04421 -0.00953 -0.05407 -1.53628 D30 0.57928 -0.00033 -0.04358 -0.00414 -0.04818 0.53110 D31 -1.35818 -0.00046 -0.01153 -0.00919 -0.02086 -1.37905 D32 0.68621 -0.00038 -0.02129 -0.00713 -0.02857 0.65763 D33 2.74770 -0.00036 -0.02066 -0.00174 -0.02269 2.72501 D34 0.46193 0.00019 -0.02114 -0.00056 -0.02151 0.44042 D35 2.50632 0.00027 -0.03090 0.00150 -0.02922 2.47710 D36 -1.71537 0.00030 -0.03028 0.00689 -0.02333 -1.73871 D37 -0.69814 -0.00017 0.05288 0.00038 0.05290 -0.64524 D38 1.32312 -0.00004 0.05247 0.00598 0.05825 1.38137 D39 -2.87821 -0.00001 0.04157 0.00711 0.04849 -2.82972 D40 -2.87822 -0.00001 0.04156 0.00712 0.04847 -2.82974 D41 -0.85696 0.00013 0.04116 0.01271 0.05382 -0.80314 D42 1.22490 0.00015 0.03026 0.01385 0.04406 1.26895 D43 1.32309 -0.00003 0.05245 0.00599 0.05824 1.38133 D44 -2.93883 0.00010 0.05205 0.01159 0.06358 -2.87525 D45 -0.85698 0.00013 0.04115 0.01272 0.05382 -0.80316 Item Value Threshold Converged? Maximum Force 0.004266 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.442819 0.001800 NO RMS Displacement 0.075814 0.001200 NO Predicted change in Energy=-1.208029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.444382 0.000069 -0.000064 2 17 0 1.906666 1.624143 -0.098156 3 17 0 1.907149 -1.623560 0.097775 4 15 0 -1.036141 1.438238 -0.384975 5 1 0 -0.977837 2.122255 -1.612685 6 15 0 -1.035703 -1.438486 0.385071 7 1 0 -0.977049 -2.122697 1.612652 8 6 0 -2.711628 -0.615384 0.465219 9 1 0 -3.529274 -1.305451 0.232492 10 1 0 -2.848478 -0.297571 1.506669 11 6 0 -2.711897 0.614764 -0.464696 12 1 0 -2.848985 0.296926 -1.506106 13 1 0 -3.529640 1.304634 -0.231724 14 1 0 -1.199834 -2.525254 -0.496776 15 1 0 -1.200305 2.525127 0.496707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.187582 0.000000 3 Cl 2.187563 3.253608 0.000000 4 P 2.099627 2.962590 4.274414 0.000000 5 H 3.021080 3.295796 5.027917 1.406609 0.000000 6 P 2.099624 4.274429 2.962629 2.978005 4.083289 7 H 3.021168 5.028071 3.295845 4.083413 5.331267 8 C 3.248949 5.163479 4.741787 2.783424 3.849465 9 H 4.189082 6.183955 5.447388 3.758298 4.654425 10 H 3.633423 5.373998 5.134124 3.142597 4.368664 11 C 3.248974 4.741764 5.163532 1.868856 2.568534 12 H 3.633532 5.134204 5.374152 2.417836 2.616176 13 H 4.189082 5.447326 6.183977 2.501774 3.014508 14 H 3.054084 5.198725 3.289360 3.968446 4.784754 15 H 3.054127 3.289210 5.198752 1.409128 2.159012 6 7 8 9 10 6 P 0.000000 7 H 1.406605 0.000000 8 C 1.868862 2.568532 0.000000 9 H 2.501774 3.014396 1.094942 0.000000 10 H 2.417814 2.616212 1.097430 1.761486 0.000000 11 C 2.783446 3.849515 1.542079 2.200319 2.176532 12 H 3.142642 4.368680 2.176534 2.460310 3.070870 13 H 3.758307 4.654465 2.200305 2.651045 2.460295 14 H 1.409134 2.159021 2.618885 2.728743 3.419707 15 H 3.968600 4.785128 3.485384 4.490794 3.421129 11 12 13 14 15 11 C 0.000000 12 H 1.097428 0.000000 13 H 1.094943 1.761482 0.000000 14 H 3.485266 3.420986 4.490690 0.000000 15 H 2.618911 3.419691 2.728739 5.147170 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 0.475209 -0.000013 -0.000001 2 17 0 1.937712 1.614705 0.198200 3 17 0 1.937758 -1.614668 -0.198174 4 15 0 -1.005093 1.484328 -0.117777 5 1 0 -0.946588 2.379668 -1.201056 6 15 0 -1.005096 -1.484350 0.117728 7 1 0 -0.946644 -2.379875 1.200852 8 6 0 -2.680923 -0.689197 0.345725 9 1 0 -3.498636 -1.325490 -0.008358 10 1 0 -2.817828 -0.565529 1.427537 11 6 0 -2.680948 0.689212 -0.345647 12 1 0 -2.817981 0.565552 -1.427441 13 1 0 -3.498624 1.325501 0.008533 14 1 0 -1.169287 -2.393124 -0.946617 15 1 0 -1.169198 2.393297 0.946405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3561051 0.8873039 0.5543250 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1028.1042765265 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006480 0.000001 0.000018 Ang= -0.74 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35045937 A.U. after 14 cycles NFock= 14 Conv=0.37D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.012599245 0.000003670 0.000002361 2 17 -0.000922146 0.003141923 -0.001677054 3 17 -0.000919905 -0.003144373 0.001676647 4 15 -0.003604487 0.003529596 -0.000917727 5 1 0.000537294 -0.000101408 -0.000331154 6 15 -0.003610050 -0.003529723 0.000908658 7 1 0.000539846 0.000102479 0.000332728 8 6 -0.002490436 0.001794636 0.001582519 9 1 0.000379534 0.000087902 -0.000646173 10 1 0.000439007 -0.000020086 -0.000366533 11 6 -0.002494869 -0.001797285 -0.001578454 12 1 0.000440794 0.000020274 0.000365614 13 1 0.000380903 -0.000087423 0.000645432 14 1 -0.000637059 0.000688031 -0.001480428 15 1 -0.000637672 -0.000688214 0.001483565 ------------------------------------------------------------------- Cartesian Forces: Max 0.012599245 RMS 0.002454343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004586752 RMS 0.000884173 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.44D-03 DEPred=-1.21D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 1.4061D+00 1.2508D+00 Trust test= 1.19D+00 RLast= 4.17D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.01240 0.01406 0.03016 0.03714 Eigenvalues --- 0.03921 0.04240 0.04914 0.05011 0.05383 Eigenvalues --- 0.05587 0.06253 0.06637 0.07647 0.07655 Eigenvalues --- 0.08363 0.08622 0.09047 0.09070 0.11151 Eigenvalues --- 0.11904 0.12462 0.12966 0.13198 0.13419 Eigenvalues --- 0.16806 0.19370 0.20675 0.20769 0.21077 Eigenvalues --- 0.21220 0.21292 0.22441 0.23808 0.27906 Eigenvalues --- 0.34278 0.34310 0.34530 0.34562 RFO step: Lambda=-4.44034351D-04 EMin= 4.44699007D-03 Quartic linear search produced a step of 0.19004. Iteration 1 RMS(Cart)= 0.01533160 RMS(Int)= 0.00082789 Iteration 2 RMS(Cart)= 0.00090400 RMS(Int)= 0.00026632 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00026628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13393 0.00179 0.00258 0.00588 0.00846 4.14239 R2 4.13390 0.00179 0.00259 0.00590 0.00848 4.14238 R3 3.96772 0.00459 -0.00307 0.02323 0.01987 3.98759 R4 3.96771 0.00459 -0.00307 0.02323 0.01987 3.98758 R5 2.65811 0.00026 -0.00001 0.00001 0.00000 2.65811 R6 3.53163 0.00218 0.00146 0.00598 0.00759 3.53922 R7 2.66287 0.00047 0.00016 0.00073 0.00089 2.66375 R8 2.65810 0.00026 -0.00001 0.00002 0.00001 2.65811 R9 3.53164 0.00217 0.00146 0.00597 0.00758 3.53922 R10 2.66288 0.00047 0.00016 0.00072 0.00088 2.66376 R11 2.06914 -0.00020 -0.00005 -0.00024 -0.00029 2.06885 R12 2.07384 -0.00041 0.00007 -0.00105 -0.00098 2.07286 R13 2.91411 0.00005 0.00130 -0.00096 0.00074 2.91484 R14 2.07384 -0.00041 0.00007 -0.00105 -0.00098 2.07286 R15 2.06914 -0.00020 -0.00005 -0.00025 -0.00030 2.06885 A1 1.67705 -0.00022 -0.00791 -0.00042 -0.00894 1.66811 A2 1.52539 0.00024 -0.00217 0.00138 0.00044 1.52582 A3 2.98711 0.00010 0.02142 0.00115 0.02269 3.00980 A4 2.98711 0.00010 0.02139 0.00116 0.02266 3.00977 A5 1.52542 0.00024 -0.00218 0.00138 0.00042 1.52584 A6 1.57666 -0.00029 0.00409 -0.00281 0.00213 1.57879 A7 2.05315 -0.00015 0.00458 0.00117 0.00594 2.05910 A8 1.91589 -0.00044 -0.00116 -0.00288 -0.00475 1.91113 A9 2.08952 -0.00016 -0.00380 -0.00367 -0.00736 2.08215 A10 1.78668 0.00044 0.00001 0.00269 0.00301 1.78969 A11 1.74758 0.00059 -0.00045 0.00760 0.00708 1.75466 A12 1.83599 -0.00016 0.00120 -0.00411 -0.00279 1.83320 A13 2.05326 -0.00015 0.00460 0.00113 0.00593 2.05919 A14 1.91586 -0.00044 -0.00116 -0.00288 -0.00475 1.91112 A15 2.08946 -0.00016 -0.00383 -0.00365 -0.00737 2.08209 A16 1.78667 0.00044 0.00000 0.00269 0.00301 1.78969 A17 1.74758 0.00059 -0.00044 0.00759 0.00708 1.75467 A18 1.83595 -0.00016 0.00120 -0.00410 -0.00278 1.83317 A19 1.96380 -0.00036 -0.00036 -0.00289 -0.00333 1.96048 A20 1.85467 -0.00016 -0.00050 -0.00066 -0.00117 1.85350 A21 1.90248 0.00057 0.00295 0.00155 0.00460 1.90708 A22 1.86617 0.00038 -0.00079 0.00398 0.00320 1.86937 A23 1.95460 -0.00040 -0.00123 -0.00374 -0.00497 1.94963 A24 1.91902 -0.00002 -0.00011 0.00206 0.00190 1.92092 A25 1.90246 0.00057 0.00295 0.00156 0.00461 1.90707 A26 1.85470 -0.00016 -0.00050 -0.00068 -0.00118 1.85352 A27 1.96381 -0.00036 -0.00036 -0.00290 -0.00333 1.96048 A28 1.91902 -0.00002 -0.00010 0.00206 0.00190 1.92092 A29 1.95458 -0.00041 -0.00123 -0.00373 -0.00496 1.94961 A30 1.86617 0.00038 -0.00079 0.00399 0.00321 1.86937 D1 1.09316 -0.00014 -0.02074 -0.00508 -0.02555 1.06761 D2 3.12532 0.00001 -0.01861 -0.00299 -0.02132 3.10400 D3 -1.03328 -0.00073 -0.02101 -0.01413 -0.03497 -1.06824 D4 -0.88713 -0.00054 -0.01316 -0.01488 -0.02809 -0.91522 D5 1.14503 -0.00040 -0.01103 -0.01279 -0.02386 1.12117 D6 -3.01357 -0.00113 -0.01342 -0.02392 -0.03750 -3.05107 D7 -2.19782 -0.00001 0.00077 -0.00350 -0.00271 -2.20053 D8 -0.16566 0.00013 0.00290 -0.00141 0.00152 -0.16414 D9 1.95893 -0.00060 0.00051 -0.01255 -0.01213 1.94680 D10 -0.88751 -0.00054 -0.01316 -0.01487 -0.02808 -0.91559 D11 1.14469 -0.00040 -0.01101 -0.01279 -0.02385 1.12085 D12 -3.01402 -0.00113 -0.01342 -0.02389 -0.03748 -3.05150 D13 1.09302 -0.00014 -0.02070 -0.00508 -0.02550 1.06752 D14 3.12523 0.00000 -0.01855 -0.00300 -0.02127 3.10395 D15 -1.03349 -0.00073 -0.02097 -0.01410 -0.03490 -1.06839 D16 -2.19797 -0.00001 0.00078 -0.00350 -0.00269 -2.20066 D17 -0.16576 0.00013 0.00293 -0.00142 0.00154 -0.16423 D18 1.95871 -0.00060 0.00051 -0.01252 -0.01209 1.94662 D19 0.53101 0.00004 -0.00914 0.00650 -0.00270 0.52831 D20 -1.53638 -0.00015 -0.01026 0.00364 -0.00669 -1.54307 D21 2.71011 -0.00032 -0.00879 0.00079 -0.00806 2.70205 D22 2.72481 -0.00011 -0.00432 0.00799 0.00363 2.72845 D23 0.65742 -0.00029 -0.00544 0.00512 -0.00035 0.65707 D24 -1.37928 -0.00046 -0.00398 0.00227 -0.00172 -1.38100 D25 -1.73890 0.00063 -0.00444 0.01586 0.01144 -1.72746 D26 2.47689 0.00045 -0.00557 0.01299 0.00746 2.48435 D27 0.44019 0.00028 -0.00410 0.01015 0.00609 0.44628 D28 2.71023 -0.00032 -0.00881 0.00078 -0.00808 2.70214 D29 -1.53628 -0.00015 -0.01028 0.00364 -0.00671 -1.54299 D30 0.53110 0.00004 -0.00916 0.00651 -0.00272 0.52838 D31 -1.37905 -0.00046 -0.00397 0.00222 -0.00176 -1.38081 D32 0.65763 -0.00030 -0.00543 0.00508 -0.00038 0.65725 D33 2.72501 -0.00011 -0.00431 0.00795 0.00360 2.72862 D34 0.44042 0.00028 -0.00409 0.01010 0.00606 0.44648 D35 2.47710 0.00045 -0.00555 0.01296 0.00743 2.48453 D36 -1.73871 0.00063 -0.00443 0.01583 0.01142 -1.72729 D37 -0.64524 -0.00039 0.01005 -0.00991 0.00005 -0.64518 D38 1.38137 -0.00026 0.01107 -0.00868 0.00236 1.38372 D39 -2.82972 -0.00006 0.00921 -0.00469 0.00446 -2.82526 D40 -2.82974 -0.00006 0.00921 -0.00469 0.00447 -2.82528 D41 -0.80314 0.00007 0.01023 -0.00345 0.00677 -0.79637 D42 1.26895 0.00027 0.00837 0.00053 0.00888 1.27783 D43 1.38133 -0.00026 0.01107 -0.00866 0.00237 1.38370 D44 -2.87525 -0.00014 0.01208 -0.00742 0.00468 -2.87057 D45 -0.80316 0.00007 0.01023 -0.00344 0.00678 -0.79637 Item Value Threshold Converged? Maximum Force 0.004587 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.092226 0.001800 NO RMS Displacement 0.016189 0.001200 NO Predicted change in Energy=-2.681951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.448859 0.000074 -0.000059 2 17 0 1.921424 1.617202 -0.146960 3 17 0 1.921890 -1.616646 0.146522 4 15 0 -1.037481 1.446961 -0.387371 5 1 0 -0.983032 2.137557 -1.611572 6 15 0 -1.037040 -1.447198 0.387484 7 1 0 -0.982231 -2.137963 1.611572 8 6 0 -2.713904 -0.616571 0.463971 9 1 0 -3.530376 -1.304894 0.222846 10 1 0 -2.852998 -0.303397 1.505984 11 6 0 -2.714168 0.615944 -0.463452 12 1 0 -2.853468 0.302745 -1.505429 13 1 0 -3.530742 1.304069 -0.222104 14 1 0 -1.202406 -2.522924 -0.508307 15 1 0 -1.202902 2.522792 0.508279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.192061 0.000000 3 Cl 2.192051 3.247138 0.000000 4 P 2.110141 2.973532 4.292855 0.000000 5 H 3.035806 3.294194 5.061966 1.406611 0.000000 6 P 2.110138 4.292865 2.973557 2.996090 4.104828 7 H 3.035881 5.062105 3.294247 4.104936 5.354318 8 C 3.255556 5.181625 4.753053 2.791656 3.858629 9 H 4.193679 6.196573 5.461705 3.762924 4.658811 10 H 3.641775 5.405186 5.135399 3.153514 4.378834 11 C 3.255575 4.753040 5.181656 1.872874 2.574940 12 H 3.641856 5.135448 5.405280 2.420144 2.622277 13 H 4.193677 5.461667 6.196584 2.502815 3.019296 14 H 3.057861 5.198993 3.318338 3.975149 4.794310 15 H 3.057912 3.318259 5.199052 1.409598 2.165760 6 7 8 9 10 6 P 0.000000 7 H 1.406610 0.000000 8 C 1.872876 2.574939 0.000000 9 H 2.502814 3.019206 1.094786 0.000000 10 H 2.420130 2.622318 1.096913 1.763031 0.000000 11 C 2.791667 3.858670 1.542468 2.197003 2.177876 12 H 3.153543 4.378845 2.177879 2.455533 3.071810 13 H 3.762926 4.658847 2.196994 2.646633 2.455518 14 H 1.409601 2.165770 2.619949 2.727201 3.421714 15 H 3.975289 4.794641 3.484350 4.488852 3.421342 11 12 13 14 15 11 C 0.000000 12 H 1.096911 0.000000 13 H 1.094786 1.763029 0.000000 14 H 3.484240 3.421208 4.488757 0.000000 15 H 2.619973 3.421696 2.727194 5.147106 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 0.474931 -0.000009 0.000013 2 17 0 1.947716 1.614260 0.173702 3 17 0 1.947741 -1.614241 -0.173698 4 15 0 -1.011186 1.494982 -0.095675 5 1 0 -0.956529 2.412566 -1.160385 6 15 0 -1.011191 -1.494993 0.095640 7 1 0 -0.956591 -2.412736 1.160214 8 6 0 -2.687957 -0.695327 0.333662 9 1 0 -3.504493 -1.322764 -0.038019 10 1 0 -2.827114 -0.592896 1.416879 11 6 0 -2.687972 0.695338 -0.333616 12 1 0 -2.827210 0.592916 -1.416823 13 1 0 -3.504482 1.322773 0.038128 14 1 0 -1.176607 -2.373799 -0.994000 15 1 0 -1.176558 2.373966 0.993823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3522592 0.8819932 0.5501844 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.1121441871 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001277 0.000000 0.000001 Ang= -0.15 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -3192.35084305 A.U. after 12 cycles NFock= 12 Conv=0.67D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.011864266 0.000002656 0.000000775 2 17 -0.002085358 0.002565062 -0.001460095 3 17 -0.002083970 -0.002566642 0.001460555 4 15 -0.003003920 0.000370928 0.000044368 5 1 0.000365377 -0.000017692 -0.000085987 6 15 -0.003008156 -0.000370956 -0.000050163 7 1 0.000367275 0.000018641 0.000086821 8 6 -0.001162015 0.000960803 0.000817152 9 1 0.000215047 0.000000784 -0.000259578 10 1 0.000261121 0.000097941 -0.000206938 11 6 -0.001164278 -0.000962049 -0.000814555 12 1 0.000262066 -0.000098076 0.000206364 13 1 0.000215717 -0.000000448 0.000258988 14 1 -0.000521564 0.000616917 -0.000937180 15 1 -0.000521609 -0.000617870 0.000939472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864266 RMS 0.002081361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939827 RMS 0.000428101 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.84D-04 DEPred=-2.68D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.1036D+00 3.5641D-01 Trust test= 1.43D+00 RLast= 1.19D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00464 0.01022 0.01400 0.03020 0.03713 Eigenvalues --- 0.03872 0.04188 0.04932 0.05018 0.05556 Eigenvalues --- 0.05678 0.06084 0.06266 0.07568 0.07691 Eigenvalues --- 0.08039 0.08631 0.08986 0.09008 0.11076 Eigenvalues --- 0.11909 0.12462 0.13005 0.13211 0.13221 Eigenvalues --- 0.15409 0.19372 0.20040 0.20763 0.21077 Eigenvalues --- 0.21190 0.21292 0.22226 0.22955 0.27918 Eigenvalues --- 0.34278 0.34278 0.34530 0.34547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.74121795D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86069 -0.86069 Iteration 1 RMS(Cart)= 0.01295966 RMS(Int)= 0.00048047 Iteration 2 RMS(Cart)= 0.00032526 RMS(Int)= 0.00012536 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00012536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14239 0.00059 0.00728 -0.00077 0.00651 4.14891 R2 4.14238 0.00059 0.00730 -0.00077 0.00653 4.14891 R3 3.98759 0.00194 0.01710 0.00407 0.02103 4.00862 R4 3.98758 0.00194 0.01710 0.00407 0.02104 4.00862 R5 2.65811 0.00008 0.00000 -0.00003 -0.00003 2.65808 R6 3.53922 0.00088 0.00653 0.00056 0.00717 3.54639 R7 2.66375 0.00019 0.00077 0.00017 0.00094 2.66469 R8 2.65811 0.00008 0.00001 -0.00003 -0.00002 2.65808 R9 3.53922 0.00088 0.00653 0.00056 0.00716 3.54638 R10 2.66376 0.00019 0.00076 0.00017 0.00093 2.66469 R11 2.06885 -0.00010 -0.00025 -0.00015 -0.00041 2.06844 R12 2.07286 -0.00020 -0.00084 -0.00021 -0.00105 2.07181 R13 2.91484 -0.00013 0.00063 -0.00196 -0.00115 2.91370 R14 2.07286 -0.00020 -0.00084 -0.00021 -0.00105 2.07181 R15 2.06885 -0.00010 -0.00026 -0.00016 -0.00041 2.06844 A1 1.66811 0.00015 -0.00770 0.00555 -0.00276 1.66534 A2 1.52582 0.00010 0.00037 -0.00001 0.00075 1.52657 A3 3.00980 -0.00039 0.01953 -0.00929 0.01024 3.02004 A4 3.00977 -0.00039 0.01950 -0.00927 0.01024 3.02001 A5 1.52584 0.00010 0.00036 0.00000 0.00074 1.52659 A6 1.57879 -0.00026 0.00184 -0.00349 -0.00125 1.57754 A7 2.05910 -0.00020 0.00511 -0.00072 0.00451 2.06361 A8 1.91113 -0.00010 -0.00409 -0.00054 -0.00496 1.90618 A9 2.08215 -0.00003 -0.00634 -0.00125 -0.00766 2.07450 A10 1.78969 0.00030 0.00259 0.00165 0.00440 1.79409 A11 1.75466 0.00040 0.00609 0.00443 0.01053 1.76518 A12 1.83320 -0.00034 -0.00240 -0.00337 -0.00586 1.82734 A13 2.05919 -0.00020 0.00510 -0.00075 0.00446 2.06365 A14 1.91112 -0.00010 -0.00408 -0.00053 -0.00495 1.90617 A15 2.08209 -0.00003 -0.00634 -0.00123 -0.00763 2.07446 A16 1.78969 0.00030 0.00259 0.00165 0.00441 1.79409 A17 1.75467 0.00040 0.00610 0.00443 0.01052 1.76519 A18 1.83317 -0.00034 -0.00239 -0.00336 -0.00584 1.82733 A19 1.96048 -0.00018 -0.00286 -0.00080 -0.00374 1.95674 A20 1.85350 -0.00003 -0.00100 0.00172 0.00075 1.85425 A21 1.90708 0.00019 0.00396 -0.00422 -0.00022 1.90686 A22 1.86937 0.00019 0.00276 0.00229 0.00506 1.87443 A23 1.94963 -0.00018 -0.00428 0.00094 -0.00333 1.94630 A24 1.92092 0.00002 0.00163 0.00028 0.00188 1.92279 A25 1.90707 0.00019 0.00397 -0.00421 -0.00021 1.90686 A26 1.85352 -0.00004 -0.00102 0.00171 0.00073 1.85425 A27 1.96048 -0.00018 -0.00287 -0.00080 -0.00374 1.95674 A28 1.92092 0.00002 0.00164 0.00028 0.00187 1.92280 A29 1.94961 -0.00018 -0.00427 0.00095 -0.00332 1.94630 A30 1.86937 0.00019 0.00276 0.00229 0.00506 1.87443 D1 1.06761 0.00020 -0.02199 0.00252 -0.01934 1.04827 D2 3.10400 0.00038 -0.01835 0.00379 -0.01442 3.08958 D3 -1.06824 -0.00019 -0.03010 -0.00224 -0.03222 -1.10046 D4 -0.91522 -0.00058 -0.02417 -0.01315 -0.03737 -0.95258 D5 1.12117 -0.00040 -0.02053 -0.01188 -0.03244 1.08873 D6 -3.05107 -0.00097 -0.03228 -0.01790 -0.05024 -3.10132 D7 -2.20053 -0.00016 -0.00233 -0.00614 -0.00846 -2.20899 D8 -0.16414 0.00002 0.00131 -0.00487 -0.00354 -0.16768 D9 1.94680 -0.00055 -0.01044 -0.01089 -0.02134 1.92546 D10 -0.91559 -0.00058 -0.02417 -0.01314 -0.03735 -0.95294 D11 1.12085 -0.00040 -0.02052 -0.01189 -0.03243 1.08841 D12 -3.05150 -0.00097 -0.03225 -0.01788 -0.05019 -3.10169 D13 1.06752 0.00019 -0.02195 0.00250 -0.01931 1.04820 D14 3.10395 0.00038 -0.01831 0.00376 -0.01440 3.08955 D15 -1.06839 -0.00019 -0.03004 -0.00223 -0.03216 -1.10055 D16 -2.20066 -0.00016 -0.00232 -0.00613 -0.00844 -2.20910 D17 -0.16423 0.00002 0.00132 -0.00488 -0.00353 -0.16775 D18 1.94662 -0.00055 -0.01041 -0.01087 -0.02128 1.92534 D19 0.52831 0.00012 -0.00233 0.01599 0.01362 0.54193 D20 -1.54307 0.00001 -0.00576 0.01691 0.01111 -1.53196 D21 2.70205 -0.00010 -0.00694 0.01354 0.00657 2.70862 D22 2.72845 0.00001 0.00313 0.01585 0.01896 2.74740 D23 0.65707 -0.00010 -0.00030 0.01676 0.01645 0.67351 D24 -1.38100 -0.00021 -0.00148 0.01339 0.01191 -1.36909 D25 -1.72746 0.00044 0.00985 0.02017 0.03001 -1.69745 D26 2.48435 0.00034 0.00642 0.02109 0.02749 2.51184 D27 0.44628 0.00022 0.00524 0.01771 0.02295 0.46923 D28 2.70214 -0.00010 -0.00696 0.01353 0.00654 2.70868 D29 -1.54299 0.00001 -0.00577 0.01691 0.01109 -1.53190 D30 0.52838 0.00012 -0.00234 0.01600 0.01361 0.54199 D31 -1.38081 -0.00021 -0.00151 0.01335 0.01183 -1.36898 D32 0.65725 -0.00010 -0.00033 0.01673 0.01638 0.67363 D33 2.72862 0.00001 0.00310 0.01581 0.01890 2.74752 D34 0.44648 0.00022 0.00521 0.01767 0.02288 0.46936 D35 2.48453 0.00034 0.00640 0.02104 0.02743 2.51196 D36 -1.72729 0.00044 0.00983 0.02013 0.02995 -1.69734 D37 -0.64518 -0.00024 0.00004 -0.01879 -0.01886 -0.66404 D38 1.38372 -0.00016 0.00203 -0.01901 -0.01703 1.36670 D39 -2.82526 -0.00002 0.00384 -0.01536 -0.01159 -2.83685 D40 -2.82528 -0.00002 0.00384 -0.01536 -0.01158 -2.83686 D41 -0.79637 0.00006 0.00583 -0.01557 -0.00975 -0.80612 D42 1.27783 0.00019 0.00764 -0.01193 -0.00431 1.27352 D43 1.38370 -0.00016 0.00204 -0.01900 -0.01701 1.36669 D44 -2.87057 -0.00008 0.00403 -0.01921 -0.01518 -2.88575 D45 -0.79637 0.00006 0.00584 -0.01557 -0.00974 -0.80612 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.045159 0.001800 NO RMS Displacement 0.013249 0.001200 NO Predicted change in Energy=-1.801087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.455082 0.000075 -0.000066 2 17 0 1.932214 1.615365 -0.170857 3 17 0 1.932675 -1.614829 0.170388 4 15 0 -1.040036 1.453622 -0.389446 5 1 0 -0.985403 2.154634 -1.607688 6 15 0 -1.039600 -1.453852 0.389557 7 1 0 -0.984566 -2.154977 1.607716 8 6 0 -2.714614 -0.611421 0.470239 9 1 0 -3.533304 -1.298838 0.235107 10 1 0 -2.845814 -0.288799 1.509806 11 6 0 -2.714872 0.610790 -0.469727 12 1 0 -2.846248 0.288140 -1.509263 13 1 0 -3.533668 1.298012 -0.234393 14 1 0 -1.214963 -2.511861 -0.525995 15 1 0 -1.215456 2.511692 0.526024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.195506 0.000000 3 Cl 2.195506 3.248168 0.000000 4 P 2.121271 2.984663 4.308806 0.000000 5 H 3.049848 3.296632 5.087788 1.406598 0.000000 6 P 2.121269 4.308809 2.984688 3.010025 4.124693 7 H 3.049885 5.087869 3.296660 4.124769 5.376948 8 C 3.262222 5.192552 4.763825 2.794222 3.867689 9 H 4.201156 6.207196 5.475488 3.765965 4.670564 10 H 3.641301 5.411102 5.136764 3.147066 4.376102 11 C 3.262233 4.763812 5.192573 1.876670 2.582532 12 H 3.641352 5.136785 5.411157 2.423787 2.637467 13 H 4.201151 5.475455 6.207204 2.503289 3.018840 14 H 3.061940 5.202387 3.346227 3.971687 4.795721 15 H 3.061974 3.346172 5.202439 1.410096 2.175579 6 7 8 9 10 6 P 0.000000 7 H 1.406598 0.000000 8 C 1.876665 2.582535 0.000000 9 H 2.503287 3.018791 1.094570 0.000000 10 H 2.423781 2.637508 1.096357 1.765695 0.000000 11 C 2.794218 3.867712 1.541862 2.193924 2.178293 12 H 3.147067 4.376099 2.178295 2.456293 3.073701 13 H 3.765958 4.670591 2.193921 2.638951 2.456287 14 H 1.410096 2.175584 2.617844 2.724960 3.427268 15 H 3.971786 4.795953 3.464740 4.469585 3.386539 11 12 13 14 15 11 C 0.000000 12 H 1.096356 0.000000 13 H 1.094569 1.765695 0.000000 14 H 3.464656 3.386431 4.469514 0.000000 15 H 2.617862 3.427253 2.724951 5.132526 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 0.477274 -0.000005 0.000016 2 17 0 1.954625 1.615973 0.162171 3 17 0 1.954647 -1.615961 -0.162174 4 15 0 -1.017623 1.502607 -0.085017 5 1 0 -0.962779 2.437215 -1.134788 6 15 0 -1.017629 -1.502613 0.084987 7 1 0 -0.962807 -2.437329 1.134661 8 6 0 -2.692547 -0.694075 0.335568 9 1 0 -3.511299 -1.319014 -0.034808 10 1 0 -2.823811 -0.590107 1.419062 11 6 0 -2.692557 0.694074 -0.335535 12 1 0 -2.823867 0.590111 -1.419023 13 1 0 -3.511290 1.319016 0.034878 14 1 0 -1.193031 -2.351763 -1.027015 15 1 0 -1.193003 2.351884 1.026892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3470897 0.8770360 0.5470108 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3671140474 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000496 0.000000 0.000000 Ang= -0.06 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35107993 A.U. after 13 cycles NFock= 13 Conv=0.62D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.010282603 0.000001534 -0.000001148 2 17 -0.002875768 0.001968105 -0.001306916 3 17 -0.002875579 -0.001968751 0.001307870 4 15 -0.002349890 -0.002720372 0.001033031 5 1 0.000168293 0.000194380 0.000232524 6 15 -0.002351074 0.002719737 -0.001033750 7 1 0.000168839 -0.000193789 -0.000232431 8 6 0.000325291 -0.000195169 -0.000074657 9 1 -0.000047118 -0.000057793 0.000165700 10 1 0.000021749 0.000096784 0.000018524 11 6 0.000325496 0.000195585 0.000074803 12 1 0.000021735 -0.000097012 -0.000018548 13 1 -0.000047281 0.000057886 -0.000165857 14 1 -0.000383767 0.000366384 -0.000215913 15 1 -0.000383528 -0.000367508 0.000216769 ------------------------------------------------------------------- Cartesian Forces: Max 0.010282603 RMS 0.001901490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740535 RMS 0.000267538 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.37D-04 DEPred=-1.80D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.1036D+00 4.6891D-01 Trust test= 1.32D+00 RLast= 1.56D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00390 0.00824 0.01399 0.02969 0.03726 Eigenvalues --- 0.03841 0.03852 0.04814 0.04948 0.05048 Eigenvalues --- 0.05564 0.06246 0.06286 0.07484 0.07681 Eigenvalues --- 0.07905 0.08627 0.08910 0.08949 0.10945 Eigenvalues --- 0.11885 0.12462 0.13047 0.13296 0.13382 Eigenvalues --- 0.17628 0.19357 0.20721 0.20942 0.21077 Eigenvalues --- 0.21225 0.21292 0.22469 0.26019 0.28150 Eigenvalues --- 0.34278 0.34313 0.34530 0.34582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.60127663D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29854 -2.13124 0.83270 Iteration 1 RMS(Cart)= 0.01632107 RMS(Int)= 0.00039757 Iteration 2 RMS(Cart)= 0.00019514 RMS(Int)= 0.00016086 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14891 -0.00039 0.00141 0.00008 0.00149 4.15039 R2 4.14891 -0.00039 0.00142 0.00007 0.00149 4.15040 R3 4.00862 -0.00046 0.01077 -0.00079 0.01019 4.01881 R4 4.00862 -0.00046 0.01077 -0.00079 0.01019 4.01881 R5 2.65808 -0.00010 -0.00004 -0.00032 -0.00036 2.65772 R6 3.54639 -0.00041 0.00299 -0.00159 0.00129 3.54768 R7 2.66469 -0.00009 0.00048 -0.00011 0.00037 2.66507 R8 2.65808 -0.00010 -0.00004 -0.00032 -0.00036 2.65773 R9 3.54638 -0.00041 0.00298 -0.00158 0.00129 3.54767 R10 2.66469 -0.00009 0.00048 -0.00011 0.00037 2.66507 R11 2.06844 0.00004 -0.00028 0.00019 -0.00009 2.06834 R12 2.07181 0.00004 -0.00055 0.00026 -0.00029 2.07152 R13 2.91370 -0.00001 -0.00210 0.00094 -0.00145 2.91225 R14 2.07181 0.00004 -0.00055 0.00026 -0.00029 2.07152 R15 2.06844 0.00004 -0.00029 0.00019 -0.00009 2.06834 A1 1.66534 0.00044 0.00386 0.00238 0.00700 1.67235 A2 1.52657 -0.00007 0.00061 -0.00101 -0.00088 1.52568 A3 3.02004 -0.00064 -0.00559 0.00132 -0.00434 3.01570 A4 3.02001 -0.00063 -0.00557 0.00133 -0.00432 3.01569 A5 1.52659 -0.00007 0.00061 -0.00101 -0.00087 1.52571 A6 1.57754 -0.00017 -0.00340 -0.00082 -0.00473 1.57281 A7 2.06361 -0.00012 0.00091 0.00237 0.00321 2.06681 A8 1.90618 0.00019 -0.00248 0.00049 -0.00176 1.90442 A9 2.07450 0.00012 -0.00381 -0.00059 -0.00446 2.07004 A10 1.79409 0.00011 0.00321 0.00114 0.00421 1.79830 A11 1.76518 0.00006 0.00777 -0.00097 0.00685 1.77203 A12 1.82734 -0.00040 -0.00528 -0.00280 -0.00810 1.81925 A13 2.06365 -0.00012 0.00086 0.00237 0.00316 2.06681 A14 1.90617 0.00019 -0.00247 0.00049 -0.00175 1.90442 A15 2.07446 0.00012 -0.00378 -0.00059 -0.00443 2.07003 A16 1.79409 0.00011 0.00321 0.00114 0.00422 1.79831 A17 1.76519 0.00006 0.00777 -0.00097 0.00684 1.77203 A18 1.82733 -0.00040 -0.00527 -0.00280 -0.00808 1.81924 A19 1.95674 0.00004 -0.00208 0.00134 -0.00060 1.95613 A20 1.85425 0.00004 0.00194 -0.00041 0.00159 1.85584 A21 1.90686 -0.00013 -0.00412 -0.00099 -0.00543 1.90143 A22 1.87443 -0.00004 0.00390 -0.00130 0.00255 1.87698 A23 1.94630 0.00005 -0.00018 0.00147 0.00136 1.94766 A24 1.92279 0.00005 0.00085 -0.00023 0.00072 1.92351 A25 1.90686 -0.00013 -0.00411 -0.00099 -0.00543 1.90144 A26 1.85425 0.00004 0.00193 -0.00041 0.00158 1.85583 A27 1.95674 0.00004 -0.00209 0.00134 -0.00061 1.95613 A28 1.92280 0.00005 0.00085 -0.00023 0.00072 1.92351 A29 1.94630 0.00005 -0.00017 0.00147 0.00137 1.94767 A30 1.87443 -0.00004 0.00390 -0.00130 0.00255 1.87698 D1 1.04827 0.00032 -0.00384 -0.00628 -0.01033 1.03794 D2 3.08958 0.00053 -0.00096 -0.00282 -0.00402 3.08557 D3 -1.10046 0.00024 -0.01272 -0.00661 -0.01950 -1.11997 D4 -0.95258 -0.00065 -0.02513 -0.02362 -0.04871 -1.00129 D5 1.08873 -0.00044 -0.02226 -0.02016 -0.04240 1.04634 D6 -3.10132 -0.00074 -0.03401 -0.02396 -0.05788 3.12398 D7 -2.20899 -0.00027 -0.00873 -0.00430 -0.01299 -2.22198 D8 -0.16768 -0.00006 -0.00585 -0.00083 -0.00667 -0.17435 D9 1.92546 -0.00036 -0.01761 -0.00463 -0.02216 1.90330 D10 -0.95294 -0.00065 -0.02512 -0.02361 -0.04868 -1.00161 D11 1.08841 -0.00044 -0.02226 -0.02015 -0.04239 1.04603 D12 -3.10169 -0.00074 -0.03397 -0.02395 -0.05783 3.12367 D13 1.04820 0.00032 -0.00384 -0.00626 -0.01031 1.03789 D14 3.08955 0.00053 -0.00099 -0.00280 -0.00402 3.08553 D15 -1.10055 0.00023 -0.01269 -0.00660 -0.01946 -1.12001 D16 -2.20910 -0.00026 -0.00871 -0.00427 -0.01295 -2.22205 D17 -0.16775 -0.00006 -0.00586 -0.00081 -0.00666 -0.17441 D18 1.92534 -0.00035 -0.01756 -0.00461 -0.02210 1.90324 D19 0.54193 0.00009 0.01994 0.00219 0.02215 0.56408 D20 -1.53196 0.00008 0.01999 0.00320 0.02326 -1.50870 D21 2.70862 0.00008 0.01524 0.00429 0.01955 2.72817 D22 2.74740 0.00011 0.02159 0.00596 0.02755 2.77495 D23 0.67351 0.00010 0.02165 0.00697 0.02866 0.70218 D24 -1.36909 0.00010 0.01689 0.00806 0.02496 -1.34414 D25 -1.69745 0.00009 0.02943 0.00444 0.03382 -1.66363 D26 2.51184 0.00008 0.02949 0.00545 0.03494 2.54678 D27 0.46923 0.00009 0.02473 0.00654 0.03123 0.50046 D28 2.70868 0.00008 0.01522 0.00428 0.01953 2.72821 D29 -1.53190 0.00008 0.01999 0.00319 0.02324 -1.50866 D30 0.54199 0.00009 0.01994 0.00217 0.02213 0.56412 D31 -1.36898 0.00010 0.01683 0.00805 0.02488 -1.34410 D32 0.67363 0.00010 0.02159 0.00696 0.02859 0.70222 D33 2.74752 0.00011 0.02154 0.00594 0.02748 2.77500 D34 0.46936 0.00009 0.02467 0.00653 0.03115 0.50051 D35 2.51196 0.00008 0.02943 0.00544 0.03487 2.54683 D36 -1.69734 0.00009 0.02938 0.00442 0.03376 -1.66358 D37 -0.66404 -0.00002 -0.02453 -0.00236 -0.02677 -0.69082 D38 1.36670 -0.00001 -0.02408 -0.00356 -0.02761 1.33909 D39 -2.83685 0.00000 -0.01877 -0.00438 -0.02306 -2.85991 D40 -2.83686 0.00000 -0.01876 -0.00439 -0.02305 -2.85991 D41 -0.80612 0.00000 -0.01830 -0.00559 -0.02389 -0.83001 D42 1.27352 0.00001 -0.01299 -0.00641 -0.01934 1.25418 D43 1.36669 -0.00001 -0.02406 -0.00356 -0.02760 1.33909 D44 -2.88575 -0.00001 -0.02361 -0.00476 -0.02843 -2.91419 D45 -0.80612 0.00000 -0.01830 -0.00559 -0.02389 -0.83000 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.056158 0.001800 NO RMS Displacement 0.016354 0.001200 NO Predicted change in Energy=-5.697183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.460437 0.000069 -0.000084 2 17 0 1.932395 1.621532 -0.167114 3 17 0 1.932865 -1.621002 0.166632 4 15 0 -1.042037 1.453740 -0.390092 5 1 0 -0.984387 2.167855 -1.600339 6 15 0 -1.041609 -1.453970 0.390194 7 1 0 -0.983515 -2.168131 1.600393 8 6 0 -2.712485 -0.602834 0.480578 9 1 0 -3.536508 -1.290147 0.264799 10 1 0 -2.829122 -0.261831 1.515842 11 6 0 -2.712738 0.602204 -0.480077 12 1 0 -2.829532 0.261172 -1.515314 13 1 0 -3.536871 1.289326 -0.264111 14 1 0 -1.232497 -2.494591 -0.542326 15 1 0 -1.232967 2.494361 0.542420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.196293 0.000000 3 Cl 2.196295 3.259665 0.000000 4 P 2.126662 2.987494 4.314397 0.000000 5 H 3.057389 3.295484 5.097840 1.406407 0.000000 6 P 2.126662 4.314395 2.987537 3.010585 4.133172 7 H 3.057387 5.097858 3.295496 4.133208 5.389384 8 C 3.265266 5.190590 4.765974 2.788899 3.872112 9 H 4.208372 6.210743 5.480250 3.765659 4.685066 10 H 3.631504 5.389940 5.132663 3.125611 4.360849 11 C 3.265272 4.765946 5.190617 1.877353 2.587170 12 H 3.631528 5.132658 5.389986 2.425589 2.654662 13 H 4.208368 5.480204 6.210761 2.503417 3.012058 14 H 3.063231 5.205746 3.359359 3.955852 4.787416 15 H 3.063236 3.359283 5.205758 1.410292 2.181700 6 7 8 9 10 6 P 0.000000 7 H 1.406408 0.000000 8 C 1.877346 2.587176 0.000000 9 H 2.503414 3.012050 1.094520 0.000000 10 H 2.425589 2.654693 1.096202 1.767183 0.000000 11 C 2.788887 3.872122 1.541095 2.194181 2.178026 12 H 3.125595 4.360840 2.178025 2.464794 3.075945 13 H 3.765649 4.685084 2.194183 2.633140 2.464798 14 H 1.410292 2.181699 2.610640 2.722243 3.430814 15 H 3.955895 4.787522 3.432989 4.439130 3.330444 11 12 13 14 15 11 C 0.000000 12 H 1.096202 0.000000 13 H 1.094519 1.767183 0.000000 14 H 3.432947 3.330384 4.439095 0.000000 15 H 2.610648 3.430805 2.722237 5.105518 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 0.481596 -0.000006 0.000006 2 17 0 1.953769 1.621456 0.165136 3 17 0 1.953808 -1.621435 -0.165131 4 15 0 -1.020661 1.502748 -0.087442 5 1 0 -0.962799 2.447291 -1.127862 6 15 0 -1.020668 -1.502755 0.087416 7 1 0 -0.962785 -2.447349 1.127788 8 6 0 -2.691449 -0.687359 0.348279 9 1 0 -3.515534 -1.316569 -0.002367 10 1 0 -2.808151 -0.563209 1.431157 11 6 0 -2.691457 0.687349 -0.348248 12 1 0 -2.808186 0.563197 -1.431123 13 1 0 -3.515527 1.316566 0.002418 14 1 0 -1.211587 -2.332786 -1.036648 15 1 0 -1.211559 2.332834 1.036586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3425596 0.8761274 0.5463560 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.4371628531 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000360 0.000000 -0.000001 Ang= 0.04 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35127237 A.U. after 13 cycles NFock= 13 Conv=0.63D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008524358 0.000001340 -0.000002100 2 17 -0.002814894 0.001525581 -0.001274425 3 17 -0.002815535 -0.001525896 0.001275297 4 15 -0.001994322 -0.003757104 0.001644836 5 1 0.000075896 0.000325014 0.000331204 6 15 -0.001993014 0.003755548 -0.001642403 7 1 0.000075204 -0.000324803 -0.000331426 8 6 0.000909659 -0.000697471 -0.000353978 9 1 -0.000128029 -0.000023390 0.000232974 10 1 -0.000145827 0.000078017 0.000124936 11 6 0.000911026 0.000698563 0.000352698 12 1 -0.000146306 -0.000078096 -0.000124620 13 1 -0.000128531 0.000023226 -0.000232785 14 1 -0.000164942 0.000063902 0.000193914 15 1 -0.000164742 -0.000064430 -0.000194122 ------------------------------------------------------------------- Cartesian Forces: Max 0.008524358 RMS 0.001774412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276783 RMS 0.000335286 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.92D-04 DEPred=-5.70D-05 R= 3.38D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1036D+00 5.8243D-01 Trust test= 3.38D+00 RLast= 1.94D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00679 0.01404 0.02837 0.03116 Eigenvalues --- 0.03742 0.03856 0.04532 0.04965 0.05069 Eigenvalues --- 0.05597 0.06297 0.06763 0.07557 0.07629 Eigenvalues --- 0.07880 0.08633 0.08864 0.08922 0.10922 Eigenvalues --- 0.11846 0.12462 0.13080 0.13431 0.13476 Eigenvalues --- 0.17962 0.19333 0.20667 0.21077 0.21121 Eigenvalues --- 0.21292 0.21380 0.22473 0.27619 0.31430 Eigenvalues --- 0.34278 0.34454 0.34530 0.34900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.63097460D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.59337 -6.52637 4.67347 -1.74048 Iteration 1 RMS(Cart)= 0.02855398 RMS(Int)= 0.00130115 Iteration 2 RMS(Cart)= 0.00061421 RMS(Int)= 0.00019440 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00019440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15039 -0.00066 0.00097 -0.00177 -0.00080 4.14959 R2 4.15040 -0.00066 0.00097 -0.00178 -0.00081 4.14958 R3 4.01881 -0.00128 0.00950 -0.00250 0.00687 4.02568 R4 4.01881 -0.00128 0.00950 -0.00249 0.00688 4.02569 R5 2.65772 -0.00012 -0.00121 0.00048 -0.00072 2.65700 R6 3.54768 -0.00084 -0.00318 -0.00020 -0.00330 3.54438 R7 2.66507 -0.00015 0.00013 0.00052 0.00065 2.66572 R8 2.65773 -0.00012 -0.00121 0.00048 -0.00072 2.65700 R9 3.54767 -0.00084 -0.00318 -0.00020 -0.00330 3.54437 R10 2.66507 -0.00015 0.00013 0.00052 0.00065 2.66572 R11 2.06834 0.00007 0.00035 -0.00041 -0.00007 2.06828 R12 2.07152 0.00016 0.00033 0.00024 0.00057 2.07210 R13 2.91225 0.00003 -0.00056 -0.00191 -0.00231 2.90994 R14 2.07152 0.00016 0.00033 0.00024 0.00058 2.07210 R15 2.06834 0.00007 0.00035 -0.00041 -0.00007 2.06828 A1 1.67235 0.00048 0.01771 0.00403 0.02124 1.69358 A2 1.52568 -0.00015 -0.00461 -0.00149 -0.00551 1.52018 A3 3.01570 -0.00051 -0.00616 0.00168 -0.00524 3.01046 A4 3.01569 -0.00051 -0.00611 0.00169 -0.00518 3.01051 A5 1.52571 -0.00015 -0.00459 -0.00149 -0.00548 1.52023 A6 1.57281 -0.00008 -0.00960 -0.00175 -0.01076 1.56205 A7 2.06681 -0.00003 0.00865 0.00037 0.00908 2.07590 A8 1.90442 0.00024 -0.00005 0.00189 0.00127 1.90569 A9 2.07004 0.00012 -0.00639 -0.00329 -0.00971 2.06033 A10 1.79830 -0.00001 0.00747 0.00073 0.00827 1.80657 A11 1.77203 -0.00016 0.00607 -0.00018 0.00593 1.77796 A12 1.81925 -0.00021 -0.01678 0.00097 -0.01579 1.80346 A13 2.06681 -0.00003 0.00859 0.00037 0.00903 2.07584 A14 1.90442 0.00024 -0.00004 0.00189 0.00128 1.90570 A15 2.07003 0.00012 -0.00635 -0.00329 -0.00966 2.06037 A16 1.79831 -0.00001 0.00748 0.00073 0.00827 1.80658 A17 1.77203 -0.00016 0.00606 -0.00018 0.00592 1.77795 A18 1.81924 -0.00021 -0.01676 0.00097 -0.01577 1.80347 A19 1.95613 0.00013 0.00300 -0.00120 0.00184 1.95797 A20 1.85584 0.00008 0.00150 0.00366 0.00503 1.86087 A21 1.90143 -0.00021 -0.01086 -0.00087 -0.01161 1.88982 A22 1.87698 -0.00012 -0.00010 0.00161 0.00152 1.87850 A23 1.94766 0.00010 0.00600 -0.00218 0.00383 1.95150 A24 1.92351 0.00002 0.00039 -0.00072 -0.00036 1.92315 A25 1.90144 -0.00021 -0.01086 -0.00087 -0.01161 1.88982 A26 1.85583 0.00008 0.00149 0.00366 0.00502 1.86086 A27 1.95613 0.00013 0.00300 -0.00120 0.00184 1.95797 A28 1.92351 0.00002 0.00039 -0.00071 -0.00036 1.92315 A29 1.94767 0.00010 0.00601 -0.00218 0.00384 1.95150 A30 1.87698 -0.00012 -0.00009 0.00161 0.00152 1.87850 D1 1.03794 0.00024 -0.02485 -0.00572 -0.03061 1.00734 D2 3.08557 0.00040 -0.00926 -0.00301 -0.01241 3.07316 D3 -1.11997 0.00040 -0.03645 -0.00247 -0.03898 -1.15895 D4 -1.00129 -0.00068 -0.11431 -0.03497 -0.14928 -1.15057 D5 1.04634 -0.00052 -0.09872 -0.03227 -0.13109 0.91525 D6 3.12398 -0.00052 -0.12591 -0.03173 -0.15766 2.96633 D7 -2.22198 -0.00022 -0.02657 -0.00274 -0.02925 -2.25122 D8 -0.17435 -0.00007 -0.01097 -0.00004 -0.01106 -0.18541 D9 1.90330 -0.00007 -0.03817 0.00050 -0.03763 1.86567 D10 -1.00161 -0.00068 -0.11425 -0.03496 -0.14921 -1.15082 D11 1.04603 -0.00052 -0.09868 -0.03226 -0.13104 0.91498 D12 3.12367 -0.00052 -0.12582 -0.03172 -0.15755 2.96612 D13 1.03789 0.00024 -0.02480 -0.00570 -0.03054 1.00735 D14 3.08553 0.00040 -0.00923 -0.00300 -0.01238 3.07315 D15 -1.12001 0.00040 -0.03637 -0.00246 -0.03889 -1.15890 D16 -2.22205 -0.00022 -0.02647 -0.00272 -0.02913 -2.25118 D17 -0.17441 -0.00007 -0.01090 -0.00002 -0.01097 -0.18538 D18 1.90324 -0.00007 -0.03804 0.00051 -0.03748 1.86576 D19 0.56408 0.00003 0.03493 0.00001 0.03495 0.59903 D20 -1.50870 0.00007 0.03937 -0.00071 0.03869 -1.47000 D21 2.72817 0.00010 0.03698 -0.00423 0.03278 2.76095 D22 2.77495 0.00012 0.04971 0.00192 0.05162 2.82657 D23 0.70218 0.00016 0.05415 0.00120 0.05536 0.75753 D24 -1.34414 0.00019 0.05176 -0.00232 0.04944 -1.29470 D25 -1.66363 -0.00012 0.05345 0.00227 0.05569 -1.60793 D26 2.54678 -0.00008 0.05790 0.00155 0.05943 2.60621 D27 0.50046 -0.00005 0.05551 -0.00197 0.05352 0.55398 D28 2.72821 0.00010 0.03692 -0.00424 0.03271 2.76091 D29 -1.50866 0.00007 0.03931 -0.00072 0.03862 -1.47004 D30 0.56412 0.00003 0.03488 0.00000 0.03489 0.59901 D31 -1.34410 0.00019 0.05163 -0.00232 0.04931 -1.29479 D32 0.70222 0.00016 0.05402 0.00120 0.05522 0.75745 D33 2.77500 0.00012 0.04959 0.00192 0.05149 2.82649 D34 0.50051 -0.00005 0.05537 -0.00198 0.05338 0.55388 D35 2.54683 -0.00008 0.05776 0.00154 0.05929 2.60612 D36 -1.66358 -0.00012 0.05333 0.00226 0.05556 -1.60802 D37 -0.69082 0.00010 -0.04080 0.00117 -0.03957 -0.73039 D38 1.33909 0.00009 -0.04516 0.00468 -0.04043 1.29866 D39 -2.85991 0.00001 -0.04111 0.00481 -0.03627 -2.89619 D40 -2.85991 0.00001 -0.04110 0.00482 -0.03627 -2.89618 D41 -0.83001 0.00000 -0.04546 0.00832 -0.03712 -0.86713 D42 1.25418 -0.00008 -0.04141 0.00846 -0.03297 1.22121 D43 1.33909 0.00009 -0.04515 0.00468 -0.04042 1.29867 D44 -2.91419 0.00007 -0.04951 0.00818 -0.04128 -2.95547 D45 -0.83000 0.00000 -0.04546 0.00832 -0.03712 -0.86713 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.093933 0.001800 NO RMS Displacement 0.028698 0.001200 NO Predicted change in Energy=-9.144936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.469593 0.000054 -0.000124 2 17 0 1.923863 1.635870 -0.176299 3 17 0 1.924365 -1.635344 0.175743 4 15 0 -1.043535 1.447909 -0.390425 5 1 0 -0.981973 2.192163 -1.581727 6 15 0 -1.043122 -1.448140 0.390538 7 1 0 -0.981072 -2.192304 1.581873 8 6 0 -2.706726 -0.588516 0.497042 9 1 0 -3.539174 -1.275236 0.314445 10 1 0 -2.802305 -0.216435 1.524050 11 6 0 -2.706964 0.587890 -0.496575 12 1 0 -2.802656 0.215782 -1.523563 13 1 0 -3.539536 1.274418 -0.313818 14 1 0 -1.259446 -2.457355 -0.571014 15 1 0 -1.259883 2.456997 0.571258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.195868 0.000000 3 Cl 2.195864 3.290103 0.000000 4 P 2.130300 2.981046 4.316878 0.000000 5 H 3.068201 3.275450 5.117159 1.406024 0.000000 6 P 2.130302 4.316877 2.981134 2.999501 4.140697 7 H 3.068155 5.117103 3.275511 4.140654 5.406655 8 C 3.268423 5.181085 4.758791 2.775036 3.876626 9 H 4.218475 6.209682 5.477151 3.760396 4.707186 10 H 3.615977 5.353400 5.115921 3.086831 4.331374 11 C 3.268414 4.758719 5.181119 1.875606 2.593615 12 H 3.615940 5.115834 5.353414 2.428301 2.687815 13 H 4.218474 5.477070 6.209719 2.503195 2.998495 14 H 3.058488 5.200361 3.371943 3.915396 4.766189 15 H 3.058453 3.371844 5.200301 1.410637 2.186942 6 7 8 9 10 6 P 0.000000 7 H 1.406026 0.000000 8 C 1.875600 2.593623 0.000000 9 H 2.503191 2.998546 1.094485 0.000000 10 H 2.428306 2.687804 1.096506 1.768384 0.000000 11 C 2.775025 3.876614 1.539872 2.195807 2.176914 12 H 3.086808 4.331372 2.176912 2.478683 3.078110 13 H 3.760389 4.707181 2.195812 2.625919 2.478692 14 H 1.410636 2.186931 2.593825 2.716359 3.433866 15 H 3.915321 4.766034 3.372537 4.380717 3.230188 11 12 13 14 15 11 C 0.000000 12 H 1.096507 0.000000 13 H 1.094484 1.768385 0.000000 14 H 3.372592 3.230250 4.380764 0.000000 15 H 2.593814 3.433871 2.716370 5.045359 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 0.490839 -0.000014 -0.000010 2 17 0 1.945323 1.637034 0.162439 3 17 0 1.945398 -1.636992 -0.162429 4 15 0 -1.022074 1.497283 -0.085873 5 1 0 -0.960292 2.469578 -1.099643 6 15 0 -1.022090 -1.497296 0.085880 7 1 0 -0.960262 -2.469527 1.099711 8 6 0 -2.685605 -0.677431 0.365912 9 1 0 -3.518114 -1.312133 0.046570 10 1 0 -2.781254 -0.523392 1.447322 11 6 0 -2.685593 0.677421 -0.365922 12 1 0 -2.781215 0.523377 -1.447335 13 1 0 -3.518104 1.312132 -0.046605 14 1 0 -1.238427 -2.288338 -1.061877 15 1 0 -1.238410 2.288233 1.061948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3347401 0.8794715 0.5467084 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.4287489274 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 0.000001 -0.000002 Ang= 0.07 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35162567 A.U. after 13 cycles NFock= 13 Conv=0.78D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005374000 0.000002130 -0.000002284 2 17 -0.001950965 0.000849531 -0.001144302 3 17 -0.001952537 -0.000850101 0.001144967 4 15 -0.001554017 -0.003493443 0.002297852 5 1 -0.000005720 0.000265566 0.000258969 6 15 -0.001550158 0.003490456 -0.002293193 7 1 -0.000007437 -0.000265958 -0.000259507 8 6 0.000893092 -0.000809273 -0.000089639 9 1 -0.000103342 -0.000042712 0.000115629 10 1 -0.000209727 -0.000084189 0.000078959 11 6 0.000894323 0.000810585 0.000087755 12 1 -0.000210513 0.000084311 -0.000078535 13 1 -0.000103935 0.000042460 -0.000115242 14 1 0.000243416 -0.000354112 0.000588438 15 1 0.000243519 0.000354748 -0.000589867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005374000 RMS 0.001372258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343135 RMS 0.000324595 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.53D-04 DEPred=-9.14D-05 R= 3.86D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 2.1036D+00 1.3303D+00 Trust test= 3.86D+00 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00592 0.01419 0.02694 0.03096 Eigenvalues --- 0.03769 0.03850 0.04609 0.04993 0.05070 Eigenvalues --- 0.05657 0.06310 0.06647 0.07463 0.07525 Eigenvalues --- 0.07915 0.08705 0.08841 0.08950 0.10949 Eigenvalues --- 0.11787 0.12462 0.13113 0.13409 0.14305 Eigenvalues --- 0.17117 0.19304 0.20602 0.20772 0.21077 Eigenvalues --- 0.21224 0.21292 0.22271 0.24569 0.27909 Eigenvalues --- 0.34278 0.34319 0.34530 0.34569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.50869758D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.22247 -6.51497 5.45561 -1.55821 0.39511 Iteration 1 RMS(Cart)= 0.01291781 RMS(Int)= 0.00063919 Iteration 2 RMS(Cart)= 0.00027104 RMS(Int)= 0.00061135 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00061135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14959 -0.00057 -0.00393 0.00089 -0.00304 4.14655 R2 4.14958 -0.00057 -0.00396 0.00089 -0.00307 4.14651 R3 4.02568 -0.00134 -0.01184 0.00432 -0.00828 4.01741 R4 4.02569 -0.00134 -0.01184 0.00431 -0.00828 4.01741 R5 2.65700 -0.00008 -0.00010 -0.00027 -0.00037 2.65663 R6 3.54438 -0.00079 -0.00754 0.00030 -0.00680 3.53758 R7 2.66572 -0.00019 0.00059 -0.00077 -0.00017 2.66555 R8 2.65700 -0.00008 -0.00010 -0.00027 -0.00037 2.65664 R9 3.54437 -0.00078 -0.00752 0.00030 -0.00678 3.53759 R10 2.66572 -0.00019 0.00059 -0.00076 -0.00017 2.66555 R11 2.06828 0.00009 -0.00010 0.00036 0.00026 2.06854 R12 2.07210 0.00006 0.00170 -0.00120 0.00050 2.07260 R13 2.90994 0.00021 -0.00054 0.00194 0.00239 2.91233 R14 2.07210 0.00006 0.00169 -0.00120 0.00050 2.07260 R15 2.06828 0.00009 -0.00010 0.00036 0.00026 2.06854 A1 1.69358 0.00029 0.01745 0.00728 0.02126 1.71484 A2 1.52018 -0.00009 -0.00775 -0.00038 -0.00705 1.51312 A3 3.01046 -0.00023 0.00994 -0.00703 0.00164 3.01211 A4 3.01051 -0.00023 0.00997 -0.00703 0.00167 3.01218 A5 1.52023 -0.00009 -0.00772 -0.00038 -0.00703 1.51320 A6 1.56205 -0.00008 -0.00593 -0.00552 -0.00990 1.55216 A7 2.07590 0.00000 0.00931 -0.00462 0.00477 2.08067 A8 1.90569 0.00029 0.00647 0.00537 0.01147 1.91716 A9 2.06033 0.00002 -0.00842 0.00087 -0.00721 2.05312 A10 1.80657 -0.00018 0.00423 -0.00129 0.00311 1.80968 A11 1.77796 -0.00031 -0.00679 -0.00047 -0.00746 1.77050 A12 1.80346 0.00017 -0.00604 0.00023 -0.00551 1.79795 A13 2.07584 0.00000 0.00934 -0.00462 0.00480 2.08064 A14 1.90570 0.00029 0.00647 0.00536 0.01146 1.91716 A15 2.06037 0.00002 -0.00843 0.00087 -0.00722 2.05315 A16 1.80658 -0.00018 0.00421 -0.00129 0.00309 1.80967 A17 1.77795 -0.00031 -0.00679 -0.00047 -0.00746 1.77049 A18 1.80347 0.00017 -0.00604 0.00023 -0.00551 1.79797 A19 1.95797 0.00016 0.00365 -0.00200 0.00092 1.95889 A20 1.86087 0.00003 0.00567 -0.00166 0.00395 1.86482 A21 1.88982 -0.00023 -0.00457 -0.00042 -0.00367 1.88614 A22 1.87850 -0.00014 -0.00295 0.00041 -0.00231 1.87619 A23 1.95150 0.00014 0.00077 0.00145 0.00193 1.95343 A24 1.92315 0.00004 -0.00245 0.00216 -0.00069 1.92247 A25 1.88982 -0.00023 -0.00458 -0.00043 -0.00369 1.88613 A26 1.86086 0.00003 0.00568 -0.00166 0.00397 1.86482 A27 1.95797 0.00016 0.00366 -0.00200 0.00093 1.95890 A28 1.92315 0.00004 -0.00245 0.00216 -0.00068 1.92247 A29 1.95150 0.00014 0.00076 0.00146 0.00192 1.95343 A30 1.87850 -0.00014 -0.00295 0.00041 -0.00232 1.87619 D1 1.00734 0.00011 -0.03610 0.00634 -0.02912 0.97822 D2 3.07316 0.00011 -0.01870 0.00579 -0.01201 3.06115 D3 -1.15895 0.00056 -0.02657 0.01087 -0.01518 -1.17414 D4 -1.15057 -0.00057 -0.15506 -0.02164 -0.17694 -1.32751 D5 0.91525 -0.00058 -0.13766 -0.02218 -0.15983 0.75542 D6 2.96633 -0.00012 -0.14553 -0.01710 -0.16301 2.80332 D7 -2.25122 -0.00006 -0.01803 0.00144 -0.01680 -2.26803 D8 -0.18541 -0.00006 -0.00063 0.00090 0.00030 -0.18510 D9 1.86567 0.00039 -0.00851 0.00598 -0.00287 1.86280 D10 -1.15082 -0.00057 -0.15500 -0.02162 -0.17686 -1.32768 D11 0.91498 -0.00058 -0.13760 -0.02217 -0.15977 0.75522 D12 2.96612 -0.00012 -0.14549 -0.01709 -0.16295 2.80317 D13 1.00735 0.00011 -0.03599 0.00631 -0.02903 0.97832 D14 3.07315 0.00011 -0.01860 0.00576 -0.01194 3.06121 D15 -1.15890 0.00056 -0.02649 0.01085 -0.01512 -1.17402 D16 -2.25118 -0.00006 -0.01792 0.00142 -0.01671 -2.26789 D17 -0.18538 -0.00006 -0.00053 0.00087 0.00038 -0.18500 D18 1.86576 0.00039 -0.00841 0.00596 -0.00280 1.86296 D19 0.59903 -0.00003 -0.00047 -0.00389 -0.00457 0.59446 D20 -1.47000 0.00004 0.00169 -0.00531 -0.00398 -1.47399 D21 2.76095 0.00009 -0.00027 -0.00369 -0.00414 2.75681 D22 2.82657 0.00003 0.01708 -0.00718 0.00990 2.83647 D23 0.75753 0.00009 0.01925 -0.00860 0.01049 0.76803 D24 -1.29470 0.00014 0.01729 -0.00698 0.01034 -1.28436 D25 -1.60793 -0.00031 0.00897 -0.00803 0.00110 -1.60683 D26 2.60621 -0.00025 0.01113 -0.00944 0.00169 2.60791 D27 0.55398 -0.00019 0.00917 -0.00782 0.00154 0.55552 D28 2.76091 0.00009 -0.00033 -0.00367 -0.00418 2.75674 D29 -1.47004 0.00003 0.00162 -0.00529 -0.00404 -1.47407 D30 0.59901 -0.00003 -0.00055 -0.00387 -0.00463 0.59438 D31 -1.29479 0.00015 0.01726 -0.00697 0.01031 -1.28448 D32 0.75745 0.00009 0.01920 -0.00859 0.01046 0.76790 D33 2.82649 0.00003 0.01703 -0.00717 0.00986 2.83635 D34 0.55388 -0.00019 0.00913 -0.00781 0.00151 0.55539 D35 2.60612 -0.00025 0.01108 -0.00943 0.00165 2.60777 D36 -1.60802 -0.00031 0.00890 -0.00801 0.00106 -1.60696 D37 -0.73039 0.00021 0.00502 0.00696 0.01137 -0.71902 D38 1.29866 0.00014 0.00792 0.00592 0.01364 1.31230 D39 -2.89619 0.00008 0.00313 0.00883 0.01152 -2.88466 D40 -2.89618 0.00008 0.00312 0.00883 0.01151 -2.88466 D41 -0.86713 0.00001 0.00603 0.00778 0.01378 -0.85335 D42 1.22121 -0.00005 0.00124 0.01070 0.01166 1.23288 D43 1.29867 0.00014 0.00790 0.00592 0.01363 1.31230 D44 -2.95547 0.00007 0.01081 0.00487 0.01590 -2.93957 D45 -0.86713 0.00001 0.00602 0.00779 0.01378 -0.85335 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.065592 0.001800 NO RMS Displacement 0.013035 0.001200 NO Predicted change in Energy=-3.614511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.476781 0.000043 -0.000142 2 17 0 1.912412 1.646029 -0.211009 3 17 0 1.912944 -1.645498 0.210370 4 15 0 -1.040622 1.436817 -0.390912 5 1 0 -0.978655 2.196168 -1.572396 6 15 0 -1.040208 -1.437052 0.391060 7 1 0 -0.977797 -2.196253 1.572620 8 6 0 -2.706224 -0.589869 0.496402 9 1 0 -3.534719 -1.280686 0.310474 10 1 0 -2.810005 -0.219307 1.523446 11 6 0 -2.706457 0.589248 -0.495963 12 1 0 -2.810334 0.218663 -1.522988 13 1 0 -3.535087 1.279863 -0.309882 14 1 0 -1.255075 -2.441358 -0.575814 15 1 0 -1.255526 2.440946 0.576137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194258 0.000000 3 Cl 2.194239 3.318390 0.000000 4 P 2.125920 2.965897 4.311120 0.000000 5 H 3.068101 3.242575 5.128157 1.405830 0.000000 6 P 2.125920 4.311130 2.966008 2.978356 4.130283 7 H 3.068076 5.128135 3.242751 4.130206 5.402266 8 C 3.275069 5.179910 4.746881 2.769298 3.876393 9 H 4.222426 6.205549 5.460782 3.754635 4.708203 10 H 3.629380 5.365542 5.105334 3.088402 4.332736 11 C 3.275059 4.746782 5.179948 1.872008 2.593492 12 H 3.629323 5.105192 5.365537 2.428451 2.695925 13 H 4.222436 5.460687 6.205598 2.500711 2.994812 14 H 3.048141 5.183897 3.359736 3.888498 4.751445 15 H 3.048113 3.359661 5.183822 1.410547 2.180084 6 7 8 9 10 6 P 0.000000 7 H 1.405832 0.000000 8 C 1.872012 2.593487 0.000000 9 H 2.500706 2.994850 1.094624 0.000000 10 H 2.428453 2.695871 1.096770 1.767211 0.000000 11 C 2.769312 3.876379 1.541137 2.198411 2.177727 12 H 3.088418 4.332759 2.177729 2.476766 3.077756 13 H 3.754647 4.708177 2.198410 2.634626 2.476761 14 H 1.410547 2.180075 2.585245 2.707294 3.429607 15 H 3.888378 4.751181 3.361060 4.372167 3.223468 11 12 13 14 15 11 C 0.000000 12 H 1.096770 0.000000 13 H 1.094624 1.767212 0.000000 14 H 3.361169 3.223614 4.372260 0.000000 15 H 2.585224 3.429620 2.707313 5.016362 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 0.498789 -0.000023 -0.000011 2 17 0 1.934639 1.652717 0.146809 3 17 0 1.934732 -1.652657 -0.146812 4 15 0 -1.018398 1.487324 -0.074019 5 1 0 -0.956197 2.482168 -1.065368 6 15 0 -1.018417 -1.487348 0.074063 7 1 0 -0.956240 -2.482079 1.065531 8 6 0 -2.684347 -0.682172 0.358312 9 1 0 -3.512900 -1.316995 0.028614 10 1 0 -2.788211 -0.540247 1.440890 11 6 0 -2.684320 0.682180 -0.358381 12 1 0 -2.788114 0.540257 -1.440966 13 1 0 -3.512891 1.317006 -0.028734 14 1 0 -1.233285 -2.261148 -1.085553 15 1 0 -1.233302 2.260974 1.085690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3305749 0.8852861 0.5474474 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.7175566173 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 0.000001 -0.000001 Ang= -0.03 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35195825 A.U. after 13 cycles NFock= 13 Conv=0.37D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003112801 0.000003897 -0.000000706 2 17 -0.000773579 0.000513875 -0.000929312 3 17 -0.000774453 -0.000515918 0.000929981 4 15 -0.001058435 -0.000626181 0.002035954 5 1 -0.000053533 -0.000111132 -0.000135348 6 15 -0.001057099 0.000624404 -0.002034983 7 1 -0.000053692 0.000110586 0.000134880 8 6 -0.000093522 0.000398808 0.000116484 9 1 0.000060420 -0.000014426 -0.000065498 10 1 0.000035270 -0.000085792 -0.000047796 11 6 -0.000093675 -0.000399131 -0.000116407 12 1 0.000035207 0.000085751 0.000047859 13 1 0.000060650 0.000014391 0.000065605 14 1 0.000326708 -0.000283479 0.000234551 15 1 0.000326932 0.000284348 -0.000235263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112801 RMS 0.000751378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471876 RMS 0.000149836 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.33D-04 DEPred=-3.61D-05 R= 9.20D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 2.2372D+00 1.2502D+00 Trust test= 9.20D+00 RLast= 4.17D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00340 0.01434 0.02328 0.03317 Eigenvalues --- 0.03773 0.03825 0.04855 0.04971 0.05024 Eigenvalues --- 0.05612 0.06020 0.06288 0.07356 0.07498 Eigenvalues --- 0.07725 0.08867 0.08956 0.08995 0.10919 Eigenvalues --- 0.11803 0.12462 0.13133 0.13442 0.15738 Eigenvalues --- 0.17026 0.19351 0.20669 0.20747 0.21077 Eigenvalues --- 0.21200 0.21292 0.22302 0.24362 0.27893 Eigenvalues --- 0.34278 0.34337 0.34530 0.34571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.50213966D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73749 -0.46005 -1.75235 2.20989 -0.73497 Iteration 1 RMS(Cart)= 0.01468974 RMS(Int)= 0.00139107 Iteration 2 RMS(Cart)= 0.00090271 RMS(Int)= 0.00119233 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00119233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14655 -0.00003 0.00013 -0.00046 -0.00034 4.14621 R2 4.14651 -0.00003 0.00011 -0.00045 -0.00034 4.14617 R3 4.01741 -0.00009 -0.00376 0.00109 -0.00393 4.01348 R4 4.01741 -0.00009 -0.00377 0.00109 -0.00394 4.01347 R5 2.65663 0.00005 0.00004 0.00019 0.00023 2.65686 R6 3.53758 0.00008 -0.00256 0.00060 -0.00130 3.53628 R7 2.66555 -0.00001 0.00020 -0.00009 0.00010 2.66565 R8 2.65664 0.00005 0.00004 0.00019 0.00023 2.65687 R9 3.53759 0.00008 -0.00255 0.00059 -0.00130 3.53629 R10 2.66555 -0.00001 0.00020 -0.00009 0.00010 2.66565 R11 2.06854 -0.00003 0.00001 -0.00007 -0.00006 2.06848 R12 2.07260 -0.00008 0.00019 -0.00048 -0.00030 2.07230 R13 2.91233 -0.00033 0.00242 -0.00283 0.00144 2.91377 R14 2.07260 -0.00008 0.00019 -0.00048 -0.00030 2.07230 R15 2.06854 -0.00003 0.00001 -0.00007 -0.00006 2.06848 A1 1.71484 -0.00006 0.00921 0.00329 0.00607 1.72091 A2 1.51312 0.00002 -0.00488 -0.00069 -0.00307 1.51005 A3 3.01211 0.00012 0.01369 -0.00151 0.01038 3.02248 A4 3.01218 0.00012 0.01369 -0.00153 0.01036 3.02254 A5 1.51320 0.00002 -0.00487 -0.00070 -0.00309 1.51012 A6 1.55216 0.00000 -0.00423 -0.00195 -0.00327 1.54889 A7 2.08067 0.00000 0.00462 -0.00380 0.00136 2.08203 A8 1.91716 -0.00003 0.00776 0.00046 0.00636 1.92352 A9 2.05312 -0.00008 -0.00706 0.00171 -0.00514 2.04797 A10 1.80968 -0.00017 0.00161 -0.00370 -0.00084 1.80884 A11 1.77050 -0.00006 -0.00623 0.00143 -0.00508 1.76542 A12 1.79795 0.00038 -0.00080 0.00438 0.00367 1.80161 A13 2.08064 0.00000 0.00466 -0.00381 0.00139 2.08202 A14 1.91716 -0.00002 0.00776 0.00046 0.00636 1.92353 A15 2.05315 -0.00008 -0.00709 0.00171 -0.00517 2.04798 A16 1.80967 -0.00017 0.00159 -0.00370 -0.00086 1.80881 A17 1.77049 -0.00006 -0.00622 0.00143 -0.00508 1.76541 A18 1.79797 0.00038 -0.00081 0.00438 0.00367 1.80163 A19 1.95889 -0.00005 -0.00067 -0.00052 -0.00199 1.95690 A20 1.86482 -0.00002 0.00251 -0.00144 0.00138 1.86621 A21 1.88614 0.00002 0.00192 -0.00138 0.00135 1.88750 A22 1.87619 0.00002 -0.00133 0.00102 -0.00017 1.87602 A23 1.95343 0.00004 -0.00196 0.00166 -0.00040 1.95303 A24 1.92247 -0.00001 -0.00029 0.00055 -0.00011 1.92236 A25 1.88613 0.00002 0.00190 -0.00137 0.00135 1.88748 A26 1.86482 -0.00002 0.00252 -0.00145 0.00139 1.86621 A27 1.95890 -0.00005 -0.00066 -0.00052 -0.00199 1.95691 A28 1.92247 -0.00001 -0.00028 0.00054 -0.00010 1.92237 A29 1.95343 0.00004 -0.00197 0.00167 -0.00040 1.95302 A30 1.87619 0.00002 -0.00133 0.00102 -0.00017 1.87602 D1 0.97822 0.00013 -0.02895 0.00619 -0.02068 0.95754 D2 3.06115 -0.00012 -0.01697 -0.00121 -0.01542 3.04572 D3 -1.17414 0.00031 -0.01693 0.00607 -0.00916 -1.18329 D4 -1.32751 -0.00022 -0.12753 -0.01038 -0.13842 -1.46593 D5 0.75542 -0.00047 -0.11555 -0.01778 -0.13317 0.62225 D6 2.80332 -0.00004 -0.11551 -0.01050 -0.12691 2.67642 D7 -2.26803 0.00027 -0.00757 0.00623 -0.00183 -2.26986 D8 -0.18510 0.00002 0.00440 -0.00117 0.00343 -0.18168 D9 1.86280 0.00044 0.00445 0.00611 0.00969 1.87249 D10 -1.32768 -0.00022 -0.12748 -0.01037 -0.13837 -1.46605 D11 0.75522 -0.00047 -0.11550 -0.01777 -0.13311 0.62210 D12 2.80317 -0.00004 -0.11548 -0.01049 -0.12686 2.67630 D13 0.97832 0.00013 -0.02887 0.00616 -0.02063 0.95769 D14 3.06121 -0.00012 -0.01690 -0.00124 -0.01538 3.04584 D15 -1.17402 0.00031 -0.01687 0.00604 -0.00913 -1.18315 D16 -2.26789 0.00027 -0.00751 0.00619 -0.00180 -2.26969 D17 -0.18500 0.00002 0.00446 -0.00120 0.00345 -0.18154 D18 1.86296 0.00044 0.00449 0.00608 0.00970 1.87266 D19 0.59446 0.00002 -0.01633 0.00426 -0.01247 0.58199 D20 -1.47399 0.00003 -0.01835 0.00511 -0.01380 -1.48779 D21 2.75681 0.00005 -0.01797 0.00506 -0.01335 2.74346 D22 2.83647 -0.00011 -0.00507 -0.00251 -0.00754 2.82893 D23 0.76803 -0.00010 -0.00710 -0.00167 -0.00887 0.75916 D24 -1.28436 -0.00008 -0.00672 -0.00172 -0.00842 -1.29278 D25 -1.60683 -0.00011 -0.01157 -0.00073 -0.01210 -1.61893 D26 2.60791 -0.00010 -0.01359 0.00012 -0.01343 2.59447 D27 0.55552 -0.00008 -0.01321 0.00007 -0.01298 0.54254 D28 2.75674 0.00005 -0.01800 0.00508 -0.01336 2.74337 D29 -1.47407 0.00003 -0.01839 0.00513 -0.01382 -1.48789 D30 0.59438 0.00002 -0.01638 0.00429 -0.01249 0.58189 D31 -1.28448 -0.00008 -0.00671 -0.00170 -0.00840 -1.29288 D32 0.76790 -0.00009 -0.00710 -0.00165 -0.00886 0.75904 D33 2.83635 -0.00011 -0.00509 -0.00249 -0.00753 2.82882 D34 0.55539 -0.00008 -0.01321 0.00008 -0.01297 0.54243 D35 2.60777 -0.00010 -0.01359 0.00013 -0.01342 2.59435 D36 -1.60696 -0.00011 -0.01158 -0.00071 -0.01210 -1.61906 D37 -0.71902 -0.00002 0.02303 -0.00448 0.01749 -0.70153 D38 1.31230 -0.00003 0.02705 -0.00670 0.01987 1.33217 D39 -2.88466 0.00001 0.02393 -0.00397 0.01933 -2.86534 D40 -2.88466 0.00001 0.02392 -0.00397 0.01932 -2.86534 D41 -0.85335 -0.00001 0.02794 -0.00618 0.02170 -0.83165 D42 1.23288 0.00004 0.02482 -0.00345 0.02116 1.25404 D43 1.31230 -0.00003 0.02704 -0.00670 0.01986 1.33217 D44 -2.93957 -0.00005 0.03105 -0.00891 0.02225 -2.91733 D45 -0.85335 -0.00001 0.02794 -0.00618 0.02170 -0.83164 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.078631 0.001800 NO RMS Displacement 0.015438 0.001200 NO Predicted change in Energy=-9.872131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.479199 0.000046 -0.000139 2 17 0 1.909673 1.644427 -0.252619 3 17 0 1.910196 -1.643910 0.251936 4 15 0 -1.039152 1.433159 -0.389360 5 1 0 -0.979298 2.195551 -1.569138 6 15 0 -1.038730 -1.433389 0.389529 7 1 0 -0.978472 -2.195627 1.569390 8 6 0 -2.708810 -0.595244 0.490544 9 1 0 -3.531155 -1.289394 0.290443 10 1 0 -2.823970 -0.235999 1.520224 11 6 0 -2.709045 0.594620 -0.490111 12 1 0 -2.824293 0.235352 -1.519772 13 1 0 -3.531531 1.288560 -0.289860 14 1 0 -1.241351 -2.441287 -0.576330 15 1 0 -1.241833 2.440886 0.576667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194081 0.000000 3 Cl 2.194058 3.326821 0.000000 4 P 2.123840 2.959545 4.310252 0.000000 5 H 3.067444 3.222284 5.138769 1.405952 0.000000 6 P 2.123838 4.310265 2.959632 2.970483 4.124211 7 H 3.067442 5.138784 3.222495 4.124132 5.397481 8 C 3.280022 5.186406 4.742558 2.770633 3.875828 9 H 4.222563 6.205227 5.453024 3.752933 4.702645 10 H 3.643918 5.393176 5.099323 3.101317 4.342742 11 C 3.280013 4.742473 5.186429 1.871320 2.592162 12 H 3.643860 5.099177 5.393141 2.428848 2.692364 13 H 4.222578 5.452956 6.205266 2.498552 2.995510 14 H 3.041776 5.169797 3.354711 3.884222 4.749169 15 H 3.041768 3.354706 5.169748 1.410602 2.175682 6 7 8 9 10 6 P 0.000000 7 H 1.405954 0.000000 8 C 1.871325 2.592143 0.000000 9 H 2.498547 2.995523 1.094594 0.000000 10 H 2.428846 2.692290 1.096613 1.766950 0.000000 11 C 2.770657 3.875810 1.541902 2.198782 2.178206 12 H 3.101349 4.342768 2.178210 2.470098 3.076320 13 H 3.752950 4.702604 2.198777 2.642461 2.470086 14 H 1.410602 2.175677 2.588345 2.705801 3.429799 15 H 3.884106 4.748906 3.373059 4.386105 3.249488 11 12 13 14 15 11 C 0.000000 12 H 1.096613 0.000000 13 H 1.094594 1.766951 0.000000 14 H 3.373173 3.249644 4.386200 0.000000 15 H 2.588324 3.429813 2.705817 5.016475 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 0.501270 -0.000022 -0.000001 2 17 0 1.931972 1.658686 0.125578 3 17 0 1.932040 -1.658639 -0.125597 4 15 0 -1.016861 1.484188 -0.055637 5 1 0 -0.956764 2.493332 -1.032733 6 15 0 -1.016880 -1.484208 0.055697 7 1 0 -0.956863 -2.493237 1.032920 8 6 0 -2.686873 -0.690293 0.343238 9 1 0 -3.509275 -1.321193 -0.008551 10 1 0 -2.802123 -0.572873 1.427438 11 6 0 -2.686840 0.690314 -0.343338 12 1 0 -2.801999 0.572901 -1.427549 13 1 0 -3.509270 1.321214 0.008388 14 1 0 -1.219496 -2.247887 -1.112865 15 1 0 -1.219546 2.247722 1.113010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3296673 0.8873188 0.5470040 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1023.0578238655 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000724 0.000000 0.000002 Ang= -0.08 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35211126 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002396946 0.000004258 -0.000000147 2 17 -0.000424021 0.000387808 -0.000681294 3 17 -0.000424142 -0.000390333 0.000682235 4 15 -0.000603589 0.000536662 0.001394271 5 1 -0.000110426 -0.000310958 -0.000245313 6 15 -0.000603884 -0.000537799 -0.001394902 7 1 -0.000109166 0.000310477 0.000244798 8 6 -0.000326959 0.000722601 -0.000246228 9 1 -0.000016163 0.000045365 -0.000010839 10 1 0.000206989 -0.000123230 0.000017435 11 6 -0.000327273 -0.000723484 0.000247145 12 1 0.000207238 0.000123130 -0.000017608 13 1 -0.000015681 -0.000045058 0.000010682 14 1 0.000074787 -0.000061476 0.000034787 15 1 0.000075344 0.000062036 -0.000035022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396946 RMS 0.000565586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573808 RMS 0.000143235 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.53D-04 DEPred=-9.87D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.2372D+00 1.0147D+00 Trust test= 1.55D+00 RLast= 3.38D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00310 0.01440 0.02214 0.03584 Eigenvalues --- 0.03771 0.03800 0.04820 0.04935 0.05011 Eigenvalues --- 0.05633 0.06272 0.06366 0.07390 0.07512 Eigenvalues --- 0.07601 0.08979 0.09038 0.09096 0.10976 Eigenvalues --- 0.11830 0.12462 0.13140 0.13428 0.16903 Eigenvalues --- 0.17123 0.19429 0.20658 0.20766 0.21077 Eigenvalues --- 0.21206 0.21292 0.22270 0.24059 0.27919 Eigenvalues --- 0.34278 0.34303 0.34530 0.34562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.67019067D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94403 -0.85284 -0.25216 0.90977 -0.74880 Iteration 1 RMS(Cart)= 0.01084980 RMS(Int)= 0.00047094 Iteration 2 RMS(Cart)= 0.00035883 RMS(Int)= 0.00042525 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00042525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14621 0.00009 0.00065 -0.00038 0.00027 4.14648 R2 4.14617 0.00009 0.00064 -0.00036 0.00028 4.14645 R3 4.01348 0.00041 0.00206 0.00300 0.00484 4.01831 R4 4.01347 0.00041 0.00205 0.00300 0.00483 4.01830 R5 2.65686 0.00003 0.00003 0.00010 0.00013 2.65699 R6 3.53628 0.00024 -0.00035 -0.00043 -0.00063 3.53566 R7 2.66565 0.00001 0.00026 -0.00005 0.00021 2.66586 R8 2.65687 0.00003 0.00003 0.00010 0.00013 2.65700 R9 3.53629 0.00024 -0.00035 -0.00043 -0.00063 3.53567 R10 2.66565 0.00001 0.00026 -0.00005 0.00021 2.66586 R11 2.06848 -0.00001 -0.00009 0.00003 -0.00006 2.06842 R12 2.07230 -0.00005 -0.00055 0.00021 -0.00034 2.07196 R13 2.91377 -0.00057 0.00087 -0.00342 -0.00233 2.91145 R14 2.07230 -0.00005 -0.00055 0.00021 -0.00034 2.07196 R15 2.06848 -0.00002 -0.00009 0.00003 -0.00006 2.06842 A1 1.72091 -0.00001 0.00950 0.00365 0.01156 1.73247 A2 1.51005 0.00004 -0.00332 -0.00103 -0.00371 1.50634 A3 3.02248 0.00000 0.00754 -0.00177 0.00354 3.02602 A4 3.02254 0.00000 0.00753 -0.00178 0.00352 3.02606 A5 1.51012 0.00004 -0.00333 -0.00104 -0.00373 1.50639 A6 1.54889 -0.00007 -0.00579 -0.00160 -0.00659 1.54230 A7 2.08203 -0.00001 0.00266 -0.00283 0.00002 2.08204 A8 1.92352 -0.00008 0.00553 0.00019 0.00490 1.92843 A9 2.04797 0.00001 -0.00729 0.00364 -0.00364 2.04433 A10 1.80884 -0.00014 0.00131 -0.00403 -0.00253 1.80631 A11 1.76542 0.00009 -0.00130 0.00105 -0.00029 1.76513 A12 1.80161 0.00014 -0.00056 0.00178 0.00150 1.80312 A13 2.08202 -0.00001 0.00266 -0.00284 0.00001 2.08204 A14 1.92353 -0.00008 0.00554 0.00019 0.00491 1.92843 A15 2.04798 0.00001 -0.00730 0.00364 -0.00364 2.04434 A16 1.80881 -0.00014 0.00130 -0.00402 -0.00253 1.80628 A17 1.76541 0.00009 -0.00130 0.00105 -0.00028 1.76512 A18 1.80163 0.00014 -0.00056 0.00177 0.00150 1.80314 A19 1.95690 -0.00007 -0.00254 0.00218 -0.00038 1.95653 A20 1.86621 -0.00010 0.00205 -0.00348 -0.00140 1.86481 A21 1.88750 0.00010 -0.00125 0.00029 -0.00102 1.88648 A22 1.87602 0.00004 0.00129 -0.00046 0.00082 1.87683 A23 1.95303 -0.00002 0.00020 0.00062 0.00088 1.95391 A24 1.92236 0.00003 0.00043 0.00066 0.00104 1.92340 A25 1.88748 0.00010 -0.00126 0.00029 -0.00102 1.88646 A26 1.86621 -0.00010 0.00205 -0.00348 -0.00140 1.86481 A27 1.95691 -0.00007 -0.00254 0.00217 -0.00038 1.95653 A28 1.92237 0.00003 0.00044 0.00065 0.00104 1.92341 A29 1.95302 -0.00002 0.00020 0.00063 0.00088 1.95391 A30 1.87602 0.00004 0.00130 -0.00046 0.00082 1.87684 D1 0.95754 0.00028 -0.02498 0.00732 -0.01779 0.93975 D2 3.04572 0.00001 -0.01666 -0.00013 -0.01704 3.02868 D3 -1.18329 0.00014 -0.01836 0.00487 -0.01376 -1.19706 D4 -1.46593 -0.00002 -0.15926 -0.00898 -0.16818 -1.63411 D5 0.62225 -0.00029 -0.15094 -0.01643 -0.16743 0.45482 D6 2.67642 -0.00016 -0.15264 -0.01144 -0.16415 2.51226 D7 -2.26986 0.00031 -0.00827 0.00740 -0.00070 -2.27056 D8 -0.18168 0.00004 0.00005 -0.00005 0.00005 -0.18162 D9 1.87249 0.00017 -0.00165 0.00495 0.00333 1.87582 D10 -1.46605 -0.00002 -0.15918 -0.00898 -0.16811 -1.63416 D11 0.62210 -0.00029 -0.15088 -0.01642 -0.16736 0.45474 D12 2.67630 -0.00016 -0.15257 -0.01143 -0.16408 2.51223 D13 0.95769 0.00028 -0.02493 0.00729 -0.01777 0.93991 D14 3.04584 0.00002 -0.01662 -0.00015 -0.01702 3.02881 D15 -1.18315 0.00014 -0.01831 0.00484 -0.01374 -1.19689 D16 -2.26969 0.00031 -0.00823 0.00736 -0.00070 -2.27039 D17 -0.18154 0.00004 0.00008 -0.00008 0.00005 -0.18149 D18 1.87266 0.00017 -0.00161 0.00491 0.00334 1.87600 D19 0.58199 0.00003 -0.00123 0.00085 -0.00050 0.58149 D20 -1.48779 -0.00001 -0.00220 0.00180 -0.00043 -1.48822 D21 2.74346 0.00004 -0.00362 0.00330 -0.00035 2.74311 D22 2.82893 -0.00012 0.00611 -0.00520 0.00081 2.82975 D23 0.75916 -0.00016 0.00514 -0.00425 0.00088 0.76003 D24 -1.29278 -0.00011 0.00372 -0.00274 0.00096 -1.29182 D25 -1.61893 -0.00002 0.00504 -0.00475 0.00019 -1.61874 D26 2.59447 -0.00006 0.00407 -0.00380 0.00026 2.59473 D27 0.54254 -0.00002 0.00265 -0.00230 0.00034 0.54288 D28 2.74337 0.00004 -0.00364 0.00332 -0.00036 2.74302 D29 -1.48789 -0.00001 -0.00223 0.00182 -0.00044 -1.48832 D30 0.58189 0.00003 -0.00126 0.00087 -0.00050 0.58139 D31 -1.29288 -0.00011 0.00370 -0.00273 0.00095 -1.29194 D32 0.75904 -0.00016 0.00511 -0.00423 0.00087 0.75991 D33 2.82882 -0.00012 0.00608 -0.00518 0.00080 2.82962 D34 0.54243 -0.00002 0.00263 -0.00228 0.00033 0.54275 D35 2.59435 -0.00006 0.00404 -0.00378 0.00025 2.59460 D36 -1.61906 -0.00002 0.00501 -0.00473 0.00019 -1.61887 D37 -0.70153 -0.00008 0.00387 -0.00108 0.00279 -0.69873 D38 1.33217 -0.00012 0.00584 -0.00472 0.00110 1.33327 D39 -2.86534 -0.00006 0.00787 -0.00446 0.00340 -2.86193 D40 -2.86534 -0.00006 0.00787 -0.00446 0.00340 -2.86194 D41 -0.83165 -0.00010 0.00983 -0.00810 0.00171 -0.82993 D42 1.25404 -0.00003 0.01186 -0.00783 0.00402 1.25805 D43 1.33217 -0.00012 0.00584 -0.00472 0.00110 1.33327 D44 -2.91733 -0.00016 0.00780 -0.00836 -0.00059 -2.91791 D45 -0.83164 -0.00010 0.00983 -0.00810 0.00172 -0.82993 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.067094 0.001800 NO RMS Displacement 0.010992 0.001200 NO Predicted change in Energy=-7.310369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485886 0.000053 -0.000136 2 17 0 1.906822 1.647058 -0.288124 3 17 0 1.907333 -1.646562 0.287428 4 15 0 -1.039185 1.430926 -0.385274 5 1 0 -0.982335 2.196818 -1.563013 6 15 0 -1.038760 -1.431148 0.385447 7 1 0 -0.981502 -2.196880 1.563273 8 6 0 -2.709954 -0.596207 0.488404 9 1 0 -3.530784 -1.291349 0.285723 10 1 0 -2.824754 -0.241101 1.519370 11 6 0 -2.710188 0.595581 -0.487971 12 1 0 -2.825071 0.240449 -1.518919 13 1 0 -3.531161 1.290512 -0.285148 14 1 0 -1.237212 -2.436725 -0.583852 15 1 0 -1.237706 2.436327 0.584195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194224 0.000000 3 Cl 2.194207 3.343530 0.000000 4 P 2.126399 2.955522 4.313402 0.000000 5 H 3.069860 3.205434 5.152271 1.406020 0.000000 6 P 2.126395 4.313409 2.955584 2.964030 4.118473 7 H 3.069852 5.152276 3.205620 4.118390 5.392426 8 C 3.287491 5.191325 4.739513 2.768402 3.872205 9 H 4.228838 6.207342 5.449706 3.750877 4.698907 10 H 3.650671 5.405552 5.087795 3.100258 4.340397 11 C 3.287481 4.739444 5.191335 1.870989 2.589431 12 H 3.650607 5.087653 5.405493 2.427298 2.687936 13 H 4.228852 5.449660 6.207372 2.497936 2.991796 14 H 3.041000 5.162334 3.357329 3.877805 4.742726 15 H 3.040994 3.357371 5.162298 1.410713 2.175565 6 7 8 9 10 6 P 0.000000 7 H 1.406023 0.000000 8 C 1.870993 2.589410 0.000000 9 H 2.497933 2.991815 1.094560 0.000000 10 H 2.427297 2.687857 1.096435 1.767309 0.000000 11 C 2.768422 3.872182 1.540671 2.198291 2.177747 12 H 3.100282 4.340418 2.177749 2.470055 3.076214 13 H 3.750892 4.698864 2.198288 2.644220 2.470047 14 H 1.410712 2.175560 2.589635 2.707124 3.429956 15 H 3.877685 4.742451 3.372381 4.386668 3.249907 11 12 13 14 15 11 C 0.000000 12 H 1.096435 0.000000 13 H 1.094561 1.767311 0.000000 14 H 3.372496 3.250063 4.386767 0.000000 15 H 2.589612 3.429970 2.707136 5.011085 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 0.507271 -0.000016 0.000005 2 17 0 1.928437 1.668370 0.106757 3 17 0 1.928488 -1.668334 -0.106786 4 15 0 -1.017582 1.481502 -0.038698 5 1 0 -0.960489 2.502410 -1.003778 6 15 0 -1.017593 -1.481516 0.038761 7 1 0 -0.960579 -2.502306 1.003975 8 6 0 -2.688703 -0.693820 0.334639 9 1 0 -3.509588 -1.321856 -0.025612 10 1 0 -2.803595 -0.590586 1.420141 11 6 0 -2.688670 0.693835 -0.334749 12 1 0 -2.803460 0.590605 -1.420261 13 1 0 -3.509588 1.321871 0.025430 14 1 0 -1.216038 -2.231481 -1.139493 15 1 0 -1.216111 2.231312 1.139641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3251952 0.8886344 0.5460576 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.6647885721 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 0.000000 0.000001 Ang= -0.04 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35221030 A.U. after 13 cycles NFock= 13 Conv=0.19D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000139739 0.000003399 -0.000000581 2 17 0.000012844 0.000030053 -0.000379563 3 17 0.000012398 -0.000031823 0.000380578 4 15 0.000139174 0.000937309 0.000736733 5 1 -0.000094128 -0.000277991 -0.000179273 6 15 0.000139170 -0.000938611 -0.000736521 7 1 -0.000093017 0.000277378 0.000178732 8 6 -0.000191626 0.000350593 -0.000345411 9 1 -0.000050880 0.000037314 0.000043142 10 1 0.000119163 -0.000069836 0.000097123 11 6 -0.000191667 -0.000351228 0.000345981 12 1 0.000119281 0.000069901 -0.000097278 13 1 -0.000050680 -0.000037096 -0.000043249 14 1 -0.000005209 0.000029791 0.000009167 15 1 -0.000004564 -0.000029152 -0.000009577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938611 RMS 0.000300350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324547 RMS 0.000128864 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -9.90D-05 DEPred=-7.31D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.2372D+00 1.2315D+00 Trust test= 1.35D+00 RLast= 4.11D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00308 0.01447 0.02085 0.03769 Eigenvalues --- 0.03788 0.04042 0.04916 0.05012 0.05420 Eigenvalues --- 0.05642 0.06264 0.06596 0.07503 0.07540 Eigenvalues --- 0.07674 0.09035 0.09115 0.09125 0.11136 Eigenvalues --- 0.11839 0.12462 0.13146 0.13422 0.16693 Eigenvalues --- 0.18630 0.19747 0.20508 0.21024 0.21077 Eigenvalues --- 0.21203 0.21292 0.22350 0.23570 0.27900 Eigenvalues --- 0.34278 0.34320 0.34530 0.34561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.69803311D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18331 0.86375 -1.59442 0.73926 -0.19190 Iteration 1 RMS(Cart)= 0.01064073 RMS(Int)= 0.00088879 Iteration 2 RMS(Cart)= 0.00074943 RMS(Int)= 0.00072857 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00072857 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14648 0.00008 0.00121 -0.00015 0.00106 4.14754 R2 4.14645 0.00008 0.00122 -0.00014 0.00108 4.14753 R3 4.01831 0.00019 0.00262 -0.00007 0.00194 4.02026 R4 4.01830 0.00019 0.00262 -0.00007 0.00194 4.02025 R5 2.65699 0.00000 0.00033 -0.00035 -0.00003 2.65697 R6 3.53566 0.00026 0.00161 -0.00016 0.00170 3.53735 R7 2.66586 -0.00003 0.00037 -0.00049 -0.00012 2.66574 R8 2.65700 0.00000 0.00033 -0.00036 -0.00003 2.65697 R9 3.53567 0.00026 0.00161 -0.00016 0.00169 3.53736 R10 2.66586 -0.00003 0.00036 -0.00049 -0.00012 2.66574 R11 2.06842 0.00001 -0.00023 0.00024 0.00001 2.06843 R12 2.07196 0.00006 -0.00054 0.00045 -0.00009 2.07187 R13 2.91145 -0.00021 -0.00067 -0.00022 0.00018 2.91163 R14 2.07196 0.00006 -0.00054 0.00045 -0.00009 2.07187 R15 2.06842 0.00001 -0.00023 0.00024 0.00001 2.06843 A1 1.73247 -0.00026 0.00092 -0.00157 -0.00382 1.72865 A2 1.50634 -0.00001 -0.00110 -0.00049 -0.00022 1.50611 A3 3.02602 0.00032 0.00961 0.00310 0.01123 3.03725 A4 3.02606 0.00032 0.00958 0.00309 0.01119 3.03725 A5 1.50639 -0.00001 -0.00112 -0.00051 -0.00027 1.50612 A6 1.54230 0.00025 -0.00128 0.00221 0.00243 1.54473 A7 2.08204 0.00008 0.00055 -0.00020 0.00060 2.08264 A8 1.92843 -0.00027 0.00153 -0.00153 -0.00112 1.92730 A9 2.04433 0.00004 -0.00397 0.00249 -0.00120 2.04313 A10 1.80631 -0.00006 -0.00146 -0.00186 -0.00239 1.80392 A11 1.76513 0.00006 -0.00015 0.00147 0.00118 1.76631 A12 1.80312 0.00016 0.00410 -0.00076 0.00329 1.80641 A13 2.08204 0.00008 0.00056 -0.00020 0.00060 2.08264 A14 1.92843 -0.00027 0.00153 -0.00153 -0.00112 1.92731 A15 2.04434 0.00004 -0.00398 0.00248 -0.00121 2.04313 A16 1.80628 -0.00006 -0.00147 -0.00185 -0.00238 1.80390 A17 1.76512 0.00006 -0.00015 0.00147 0.00118 1.76631 A18 1.80314 0.00016 0.00410 -0.00077 0.00329 1.80643 A19 1.95653 -0.00008 -0.00230 0.00232 -0.00020 1.95633 A20 1.86481 -0.00006 -0.00001 -0.00374 -0.00371 1.86110 A21 1.88648 0.00015 0.00101 0.00173 0.00302 1.88949 A22 1.87683 0.00002 0.00153 -0.00158 -0.00002 1.87682 A23 1.95391 0.00001 -0.00058 0.00069 -0.00002 1.95389 A24 1.92340 -0.00004 0.00039 0.00035 0.00071 1.92412 A25 1.88646 0.00015 0.00102 0.00173 0.00302 1.88948 A26 1.86481 -0.00006 -0.00001 -0.00374 -0.00371 1.86110 A27 1.95653 -0.00009 -0.00230 0.00231 -0.00020 1.95633 A28 1.92341 -0.00004 0.00039 0.00035 0.00071 1.92412 A29 1.95391 0.00001 -0.00058 0.00069 -0.00002 1.95389 A30 1.87684 0.00002 0.00153 -0.00158 -0.00002 1.87682 D1 0.93975 0.00009 -0.01485 0.00222 -0.01099 0.92876 D2 3.02868 -0.00016 -0.01508 -0.00179 -0.01478 3.01391 D3 -1.19706 -0.00013 -0.01128 -0.00225 -0.01214 -1.20920 D4 -1.63411 0.00010 -0.10757 -0.00628 -0.11415 -1.74826 D5 0.45482 -0.00015 -0.10780 -0.01029 -0.11793 0.33689 D6 2.51226 -0.00012 -0.10400 -0.01075 -0.11529 2.39697 D7 -2.27056 0.00030 0.00154 0.00512 0.00620 -2.26435 D8 -0.18162 0.00005 0.00131 0.00111 0.00242 -0.17920 D9 1.87582 0.00009 0.00511 0.00064 0.00506 1.88088 D10 -1.63416 0.00010 -0.10752 -0.00628 -0.11410 -1.74826 D11 0.45474 -0.00015 -0.10776 -0.01028 -0.11788 0.33686 D12 2.51223 -0.00012 -0.10396 -0.01075 -0.11525 2.39698 D13 0.93991 0.00009 -0.01483 0.00219 -0.01100 0.92891 D14 3.02881 -0.00016 -0.01506 -0.00180 -0.01478 3.01403 D15 -1.19689 -0.00013 -0.01126 -0.00228 -0.01215 -1.20903 D16 -2.27039 0.00030 0.00154 0.00508 0.00618 -2.26421 D17 -0.18149 0.00005 0.00131 0.00109 0.00240 -0.17909 D18 1.87600 0.00008 0.00511 0.00061 0.00503 1.88103 D19 0.58149 -0.00005 -0.00394 -0.00316 -0.00715 0.57434 D20 -1.48822 -0.00005 -0.00493 -0.00247 -0.00757 -1.49579 D21 2.74311 0.00001 -0.00549 0.00048 -0.00516 2.73795 D22 2.82975 -0.00015 -0.00326 -0.00558 -0.00870 2.82105 D23 0.76003 -0.00015 -0.00425 -0.00489 -0.00911 0.75092 D24 -1.29182 -0.00009 -0.00481 -0.00194 -0.00671 -1.29853 D25 -1.61874 -0.00005 -0.00255 -0.00482 -0.00715 -1.62589 D26 2.59473 -0.00005 -0.00354 -0.00412 -0.00757 2.58716 D27 0.54288 0.00001 -0.00411 -0.00118 -0.00516 0.53772 D28 2.74302 0.00001 -0.00549 0.00049 -0.00515 2.73787 D29 -1.48832 -0.00005 -0.00493 -0.00245 -0.00755 -1.49588 D30 0.58139 -0.00005 -0.00394 -0.00315 -0.00714 0.57426 D31 -1.29194 -0.00009 -0.00481 -0.00193 -0.00669 -1.29863 D32 0.75991 -0.00015 -0.00424 -0.00487 -0.00909 0.75081 D33 2.82962 -0.00015 -0.00325 -0.00557 -0.00868 2.82095 D34 0.54275 0.00001 -0.00410 -0.00116 -0.00514 0.53762 D35 2.59460 -0.00005 -0.00354 -0.00410 -0.00754 2.58706 D36 -1.61887 -0.00005 -0.00255 -0.00480 -0.00712 -1.62599 D37 -0.69873 -0.00007 0.00501 0.00267 0.00735 -0.69138 D38 1.33327 -0.00009 0.00578 -0.00063 0.00503 1.33829 D39 -2.86193 -0.00008 0.00759 -0.00194 0.00548 -2.85646 D40 -2.86194 -0.00008 0.00759 -0.00194 0.00548 -2.85646 D41 -0.82993 -0.00009 0.00837 -0.00524 0.00315 -0.82678 D42 1.25805 -0.00009 0.01018 -0.00655 0.00360 1.26165 D43 1.33327 -0.00009 0.00578 -0.00063 0.00503 1.33830 D44 -2.91791 -0.00010 0.00656 -0.00393 0.00270 -2.91521 D45 -0.82993 -0.00009 0.00837 -0.00524 0.00315 -0.82678 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.061340 0.001800 NO RMS Displacement 0.011242 0.001200 NO Predicted change in Energy=-3.027435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.484769 0.000067 -0.000126 2 17 0 1.909282 1.638711 -0.320570 3 17 0 1.909749 -1.638246 0.319888 4 15 0 -1.039246 1.434342 -0.382463 5 1 0 -0.985904 2.198110 -1.561729 6 15 0 -1.038811 -1.434552 0.382635 7 1 0 -0.985052 -2.198186 1.561970 8 6 0 -2.711377 -0.600117 0.483676 9 1 0 -3.531140 -1.294542 0.274299 10 1 0 -2.827523 -0.254090 1.517524 11 6 0 -2.711616 0.599486 -0.483235 12 1 0 -2.827845 0.253431 -1.517065 13 1 0 -3.531522 1.293699 -0.273716 14 1 0 -1.230910 -2.440963 -0.586984 15 1 0 -1.231426 2.440602 0.587299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194783 0.000000 3 Cl 2.194777 3.338957 0.000000 4 P 2.127427 2.956251 4.316325 0.000000 5 H 3.071298 3.199298 5.161678 1.406007 0.000000 6 P 2.127424 4.316329 2.956253 2.969163 4.120629 7 H 3.071293 5.161677 3.199402 4.120561 5.393043 8 C 3.287802 5.197082 4.739129 2.772227 3.871823 9 H 4.228338 6.209350 5.451924 3.753356 4.695513 10 H 3.652279 5.422048 5.078579 3.107843 4.345877 11 C 3.287792 4.739108 5.197063 1.871887 2.587823 12 H 3.652219 5.078481 5.421958 2.425068 2.678902 13 H 4.228348 5.451934 6.209355 2.498609 2.992843 14 H 3.040820 5.155145 3.366082 3.885429 4.746700 15 H 3.040823 3.366201 5.155142 1.410649 2.176557 6 7 8 9 10 6 P 0.000000 7 H 1.406008 0.000000 8 C 1.871889 2.587807 0.000000 9 H 2.498608 2.992864 1.094566 0.000000 10 H 2.425069 2.678841 1.096388 1.767266 0.000000 11 C 2.772241 3.871803 1.540768 2.198368 2.178317 12 H 3.107859 4.345891 2.178319 2.469783 3.076737 13 H 3.753366 4.695478 2.198367 2.645621 2.469779 14 H 1.410647 2.176555 2.593610 2.710562 3.429365 15 H 3.885333 4.746477 3.383337 4.397494 3.267141 11 12 13 14 15 11 C 0.000000 12 H 1.096388 0.000000 13 H 1.094566 1.767267 0.000000 14 H 3.383428 3.267264 4.397574 0.000000 15 H 2.593591 3.429375 2.710568 5.020819 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 0.505868 -0.000004 0.000012 2 17 0 1.930617 1.667128 0.088531 3 17 0 1.930612 -1.667128 -0.088567 4 15 0 -1.017928 1.484425 -0.021565 5 1 0 -0.964343 2.512445 -0.979249 6 15 0 -1.017931 -1.484424 0.021625 7 1 0 -0.964415 -2.512347 0.979419 8 6 0 -2.690412 -0.699495 0.322729 9 1 0 -3.510229 -1.321877 -0.049582 10 1 0 -2.806650 -0.615718 1.409714 11 6 0 -2.690384 0.699511 -0.322833 12 1 0 -2.806520 0.615737 -1.409830 13 1 0 -3.510235 1.321892 0.049404 14 1 0 -1.210024 -2.224292 -1.163965 15 1 0 -1.210114 2.224168 1.164089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3252058 0.8882414 0.5452756 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2859221305 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000672 0.000000 0.000003 Ang= -0.08 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35225434 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000408183 0.000001771 -0.000000689 2 17 -0.000163896 0.000037871 -0.000173281 3 17 -0.000163768 -0.000038735 0.000174218 4 15 0.000113580 0.000196315 0.000498214 5 1 -0.000094412 -0.000175503 -0.000086577 6 15 0.000113591 -0.000197194 -0.000497701 7 1 -0.000093650 0.000175177 0.000086013 8 6 0.000083961 0.000209858 -0.000407331 9 1 -0.000077420 0.000080173 0.000037932 10 1 -0.000003049 0.000040213 0.000076166 11 6 0.000084642 -0.000210104 0.000407529 12 1 -0.000003000 -0.000040203 -0.000076179 13 1 -0.000077334 -0.000080084 -0.000037927 14 1 -0.000064092 0.000036446 0.000020608 15 1 -0.000063336 -0.000036002 -0.000020995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498214 RMS 0.000180455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468220 RMS 0.000073934 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -4.40D-05 DEPred=-3.03D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.2372D+00 8.6464D-01 Trust test= 1.45D+00 RLast= 2.88D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00319 0.01445 0.01983 0.03762 Eigenvalues --- 0.03774 0.04074 0.04922 0.05009 0.05258 Eigenvalues --- 0.05684 0.06265 0.06863 0.07530 0.07618 Eigenvalues --- 0.08196 0.09031 0.09119 0.09155 0.11244 Eigenvalues --- 0.11852 0.12462 0.13144 0.13374 0.16606 Eigenvalues --- 0.19041 0.20185 0.20406 0.21077 0.21200 Eigenvalues --- 0.21292 0.21676 0.22380 0.23606 0.28258 Eigenvalues --- 0.34278 0.34322 0.34530 0.34561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.80185761D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23673 0.14564 -0.57850 0.23301 -0.03688 Iteration 1 RMS(Cart)= 0.00408476 RMS(Int)= 0.00015096 Iteration 2 RMS(Cart)= 0.00004875 RMS(Int)= 0.00014744 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14754 -0.00005 0.00031 -0.00038 -0.00007 4.14747 R2 4.14753 -0.00005 0.00032 -0.00038 -0.00006 4.14747 R3 4.02026 -0.00004 0.00277 -0.00126 0.00139 4.02164 R4 4.02025 -0.00004 0.00277 -0.00126 0.00139 4.02164 R5 2.65697 -0.00003 -0.00002 -0.00010 -0.00011 2.65685 R6 3.53735 0.00000 0.00017 -0.00011 0.00012 3.53747 R7 2.66574 -0.00003 0.00002 -0.00015 -0.00013 2.66561 R8 2.65697 -0.00003 -0.00002 -0.00010 -0.00011 2.65686 R9 3.53736 0.00000 0.00017 -0.00011 0.00012 3.53748 R10 2.66574 -0.00003 0.00002 -0.00015 -0.00013 2.66561 R11 2.06843 0.00000 0.00000 -0.00001 -0.00001 2.06842 R12 2.07187 0.00009 -0.00007 0.00034 0.00027 2.07214 R13 2.91163 -0.00047 -0.00104 -0.00137 -0.00224 2.90939 R14 2.07187 0.00009 -0.00007 0.00034 0.00027 2.07214 R15 2.06843 0.00000 0.00000 -0.00001 -0.00001 2.06842 A1 1.72865 0.00011 0.00311 0.00011 0.00256 1.73122 A2 1.50611 -0.00003 -0.00113 -0.00026 -0.00112 1.50499 A3 3.03725 -0.00008 0.00204 0.00016 0.00153 3.03878 A4 3.03725 -0.00008 0.00202 0.00016 0.00151 3.03876 A5 1.50612 -0.00003 -0.00114 -0.00027 -0.00114 1.50498 A6 1.54473 -0.00005 -0.00167 0.00042 -0.00094 1.54379 A7 2.08264 0.00000 0.00006 -0.00049 -0.00037 2.08227 A8 1.92730 -0.00001 0.00078 -0.00030 0.00026 1.92756 A9 2.04313 0.00007 -0.00093 0.00123 0.00034 2.04347 A10 1.80392 -0.00008 -0.00125 -0.00116 -0.00229 1.80163 A11 1.76631 0.00005 0.00089 0.00042 0.00128 1.76759 A12 1.80641 -0.00005 0.00043 0.00017 0.00065 1.80706 A13 2.08264 0.00000 0.00005 -0.00049 -0.00038 2.08226 A14 1.92731 -0.00001 0.00079 -0.00031 0.00026 1.92757 A15 2.04313 0.00007 -0.00093 0.00123 0.00034 2.04347 A16 1.80390 -0.00008 -0.00125 -0.00116 -0.00228 1.80161 A17 1.76631 0.00005 0.00089 0.00042 0.00128 1.76758 A18 1.80643 -0.00005 0.00043 0.00016 0.00064 1.80707 A19 1.95633 0.00003 0.00023 0.00101 0.00118 1.95751 A20 1.86110 0.00002 -0.00154 0.00049 -0.00104 1.86006 A21 1.88949 0.00003 -0.00008 0.00016 0.00016 1.88966 A22 1.87682 -0.00001 0.00026 -0.00053 -0.00026 1.87656 A23 1.95389 -0.00004 0.00048 -0.00032 0.00015 1.95404 A24 1.92412 -0.00003 0.00056 -0.00080 -0.00027 1.92384 A25 1.88948 0.00003 -0.00007 0.00016 0.00017 1.88965 A26 1.86110 0.00002 -0.00154 0.00049 -0.00104 1.86006 A27 1.95633 0.00003 0.00023 0.00101 0.00118 1.95751 A28 1.92412 -0.00003 0.00056 -0.00080 -0.00028 1.92384 A29 1.95389 -0.00004 0.00048 -0.00032 0.00015 1.95404 A30 1.87682 -0.00001 0.00026 -0.00053 -0.00026 1.87656 D1 0.92876 0.00017 -0.00642 0.00229 -0.00399 0.92477 D2 3.01391 0.00005 -0.00743 0.00008 -0.00718 3.00672 D3 -1.20920 0.00002 -0.00690 0.00092 -0.00589 -1.21508 D4 -1.74826 0.00005 -0.07070 0.00265 -0.06808 -1.81634 D5 0.33689 -0.00007 -0.07171 0.00044 -0.07126 0.26562 D6 2.39697 -0.00010 -0.07118 0.00127 -0.06997 2.32700 D7 -2.26435 0.00014 0.00094 0.00234 0.00326 -2.26109 D8 -0.17920 0.00002 -0.00007 0.00013 0.00008 -0.17913 D9 1.88088 -0.00001 0.00047 0.00097 0.00137 1.88225 D10 -1.74826 0.00005 -0.07067 0.00265 -0.06805 -1.81631 D11 0.33686 -0.00007 -0.07168 0.00044 -0.07123 0.26564 D12 2.39698 -0.00010 -0.07114 0.00127 -0.06994 2.32704 D13 0.92891 0.00017 -0.00643 0.00227 -0.00402 0.92489 D14 3.01403 0.00005 -0.00743 0.00007 -0.00720 3.00684 D15 -1.20903 0.00002 -0.00690 0.00090 -0.00591 -1.21494 D16 -2.26421 0.00014 0.00093 0.00232 0.00324 -2.26097 D17 -0.17909 0.00002 -0.00007 0.00012 0.00006 -0.17903 D18 1.88103 -0.00001 0.00046 0.00095 0.00134 1.88238 D19 0.57434 0.00003 0.00040 -0.00015 0.00021 0.57456 D20 -1.49579 0.00004 0.00060 0.00044 0.00101 -1.49478 D21 2.73795 0.00002 0.00111 0.00023 0.00132 2.73927 D22 2.82105 -0.00003 0.00009 -0.00171 -0.00162 2.81943 D23 0.75092 -0.00002 0.00030 -0.00112 -0.00082 0.75009 D24 -1.29853 -0.00004 0.00081 -0.00132 -0.00051 -1.29904 D25 -1.62589 -0.00002 0.00080 -0.00157 -0.00076 -1.62665 D26 2.58716 -0.00001 0.00100 -0.00098 0.00003 2.58720 D27 0.53772 -0.00003 0.00151 -0.00119 0.00034 0.53806 D28 2.73787 0.00002 0.00111 0.00025 0.00133 2.73920 D29 -1.49588 0.00004 0.00061 0.00046 0.00102 -1.49486 D30 0.57426 0.00003 0.00040 -0.00014 0.00022 0.57448 D31 -1.29863 -0.00004 0.00081 -0.00131 -0.00050 -1.29913 D32 0.75081 -0.00002 0.00030 -0.00110 -0.00081 0.75000 D33 2.82095 -0.00003 0.00009 -0.00169 -0.00160 2.81934 D34 0.53762 -0.00003 0.00151 -0.00117 0.00035 0.53797 D35 2.58706 -0.00001 0.00100 -0.00096 0.00005 2.58711 D36 -1.62599 -0.00002 0.00080 -0.00156 -0.00075 -1.62674 D37 -0.69138 -0.00003 -0.00020 0.00010 -0.00017 -0.69155 D38 1.33829 -0.00001 -0.00178 0.00035 -0.00147 1.33683 D39 -2.85646 -0.00006 -0.00077 -0.00108 -0.00188 -2.85834 D40 -2.85646 -0.00006 -0.00077 -0.00107 -0.00188 -2.85834 D41 -0.82678 -0.00004 -0.00235 -0.00083 -0.00318 -0.82996 D42 1.26165 -0.00010 -0.00133 -0.00225 -0.00360 1.25805 D43 1.33830 -0.00001 -0.00178 0.00034 -0.00146 1.33683 D44 -2.91521 0.00001 -0.00336 0.00059 -0.00276 -2.91797 D45 -0.82678 -0.00004 -0.00235 -0.00083 -0.00318 -0.82996 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.024712 0.001800 NO RMS Displacement 0.004101 0.001200 NO Predicted change in Energy=-1.001722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.486185 0.000075 -0.000123 2 17 0 1.908543 1.637934 -0.333621 3 17 0 1.908993 -1.637478 0.332966 4 15 0 -1.039054 1.434849 -0.379786 5 1 0 -0.987905 2.197735 -1.559648 6 15 0 -1.038616 -1.435056 0.379949 7 1 0 -0.987036 -2.197827 1.559868 8 6 0 -2.711098 -0.600468 0.482301 9 1 0 -3.531885 -1.293707 0.273036 10 1 0 -2.825855 -0.255748 1.516892 11 6 0 -2.711339 0.599835 -0.481852 12 1 0 -2.826185 0.255087 -1.516424 13 1 0 -3.532267 1.292863 -0.272443 14 1 0 -1.230270 -2.440725 -0.590428 15 1 0 -1.230784 2.440385 0.590717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194745 0.000000 3 Cl 2.194746 3.342553 0.000000 4 P 2.128162 2.954946 4.317197 0.000000 5 H 3.071607 3.194673 5.165545 1.405947 0.000000 6 P 2.128162 4.317198 2.954925 2.968762 4.118468 7 H 3.071600 5.165534 3.194725 4.118410 5.390023 8 C 3.288770 5.197813 4.737397 2.771541 3.868965 9 H 4.230056 6.209735 5.452057 3.753052 4.692625 10 H 3.651902 5.424477 5.072440 3.106149 4.343125 11 C 3.288759 4.737397 5.197784 1.871951 2.585566 12 H 3.651847 5.072370 5.424385 2.424380 2.674887 13 H 4.230061 5.452086 6.209729 2.499559 2.991567 14 H 3.041739 5.153014 3.369396 3.886001 4.744832 15 H 3.041740 3.369525 5.153018 1.410581 2.177600 6 7 8 9 10 6 P 0.000000 7 H 1.405948 0.000000 8 C 1.871953 2.585555 0.000000 9 H 2.499560 2.991593 1.094561 0.000000 10 H 2.424382 2.674841 1.096530 1.767206 0.000000 11 C 2.771549 3.868948 1.539585 2.197420 2.177180 12 H 3.106157 4.343135 2.177182 2.469604 3.076029 13 H 3.753059 4.692598 2.197421 2.643462 2.469601 14 H 1.410579 2.177599 2.594252 2.712684 3.429404 15 H 3.885922 4.744647 3.383766 4.397662 3.266677 11 12 13 14 15 11 C 0.000000 12 H 1.096530 0.000000 13 H 1.094561 1.767207 0.000000 14 H 3.383838 3.266774 4.397725 0.000000 15 H 2.594238 3.429413 2.712688 5.021985 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 0.507083 0.000002 0.000012 2 17 0 1.929679 1.669312 0.080825 3 17 0 1.929653 -1.669328 -0.080858 4 15 0 -1.017937 1.484315 -0.014267 5 1 0 -0.966548 2.514578 -0.969570 6 15 0 -1.017937 -1.484309 0.014317 7 1 0 -0.966597 -2.514490 0.969712 8 6 0 -2.690333 -0.700487 0.319154 9 1 0 -3.511176 -1.320596 -0.054671 10 1 0 -2.805179 -0.621515 1.406790 11 6 0 -2.690308 0.700502 -0.319243 12 1 0 -2.805065 0.621531 -1.406889 13 1 0 -3.511181 1.320610 0.054518 14 1 0 -1.209589 -2.219609 -1.174101 15 1 0 -1.209669 2.219512 1.174204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3240152 0.8888022 0.5450875 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2160880743 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 0.000000 0.000001 Ang= -0.02 deg. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35226546 A.U. after 12 cycles NFock= 12 Conv=0.26D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000105570 0.000000408 -0.000000568 2 17 -0.000038908 -0.000017537 -0.000056220 3 17 -0.000038768 0.000017391 0.000056882 4 15 0.000102309 0.000053388 0.000153082 5 1 -0.000030336 -0.000053547 -0.000021584 6 15 0.000102546 -0.000053712 -0.000152532 7 1 -0.000029981 0.000053211 0.000021227 8 6 0.000088809 -0.000010267 -0.000068650 9 1 -0.000030680 0.000003528 0.000029691 10 1 -0.000005510 -0.000021853 0.000036139 11 6 0.000089169 0.000010273 0.000068740 12 1 -0.000005517 0.000021869 -0.000036139 13 1 -0.000030699 -0.000003499 -0.000029672 14 1 -0.000033698 0.000015857 0.000014489 15 1 -0.000033164 -0.000015511 -0.000014885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153082 RMS 0.000055571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093653 RMS 0.000025985 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.11D-05 DEPred=-1.00D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.2372D+00 5.1566D-01 Trust test= 1.11D+00 RLast= 1.72D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00319 0.01445 0.01927 0.03760 Eigenvalues --- 0.03770 0.04090 0.04926 0.05011 0.05156 Eigenvalues --- 0.05696 0.06265 0.06961 0.07532 0.07645 Eigenvalues --- 0.08350 0.09032 0.09095 0.09171 0.11381 Eigenvalues --- 0.11854 0.12462 0.13145 0.13403 0.16583 Eigenvalues --- 0.19116 0.20328 0.20543 0.21077 0.21202 Eigenvalues --- 0.21292 0.22239 0.22307 0.23978 0.28456 Eigenvalues --- 0.34278 0.34284 0.34530 0.34565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.41241440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38480 -0.28432 -0.19499 0.15064 -0.05612 Iteration 1 RMS(Cart)= 0.00221379 RMS(Int)= 0.00008962 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00008814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14747 -0.00003 0.00003 -0.00006 -0.00003 4.14744 R2 4.14747 -0.00003 0.00004 -0.00006 -0.00002 4.14745 R3 4.02164 -0.00009 0.00005 -0.00040 -0.00041 4.02124 R4 4.02164 -0.00009 0.00005 -0.00040 -0.00041 4.02124 R5 2.65685 -0.00001 -0.00005 -0.00001 -0.00005 2.65680 R6 3.53747 -0.00005 0.00020 -0.00038 -0.00015 3.53732 R7 2.66561 -0.00002 -0.00008 -0.00001 -0.00009 2.66553 R8 2.65686 -0.00001 -0.00005 -0.00001 -0.00005 2.65680 R9 3.53748 -0.00005 0.00020 -0.00038 -0.00015 3.53733 R10 2.66561 -0.00002 -0.00008 -0.00001 -0.00009 2.66552 R11 2.06842 0.00001 0.00000 0.00005 0.00005 2.06847 R12 2.07214 0.00003 0.00011 0.00001 0.00012 2.07226 R13 2.90939 0.00001 -0.00054 0.00037 -0.00005 2.90935 R14 2.07214 0.00003 0.00011 0.00001 0.00012 2.07226 R15 2.06842 0.00001 0.00000 0.00005 0.00005 2.06847 A1 1.73122 0.00000 -0.00015 0.00022 -0.00026 1.73096 A2 1.50499 -0.00003 -0.00028 -0.00019 -0.00032 1.50467 A3 3.03878 0.00003 0.00196 0.00000 0.00182 3.04060 A4 3.03876 0.00003 0.00195 0.00000 0.00182 3.04058 A5 1.50498 -0.00003 -0.00029 -0.00019 -0.00033 1.50464 A6 1.54379 0.00006 0.00032 0.00015 0.00062 1.54441 A7 2.08227 0.00002 -0.00001 0.00001 0.00002 2.08228 A8 1.92756 -0.00004 -0.00012 -0.00012 -0.00035 1.92721 A9 2.04347 0.00003 0.00007 0.00027 0.00037 2.04383 A10 1.80163 -0.00002 -0.00093 -0.00011 -0.00093 1.80070 A11 1.76759 0.00001 0.00035 0.00013 0.00046 1.76805 A12 1.80706 0.00000 0.00064 -0.00025 0.00037 1.80743 A13 2.08226 0.00002 -0.00001 0.00001 0.00002 2.08228 A14 1.92757 -0.00004 -0.00012 -0.00012 -0.00035 1.92722 A15 2.04347 0.00003 0.00006 0.00027 0.00036 2.04383 A16 1.80161 -0.00002 -0.00093 -0.00011 -0.00092 1.80069 A17 1.76758 0.00001 0.00035 0.00013 0.00047 1.76805 A18 1.80707 0.00000 0.00064 -0.00025 0.00037 1.80744 A19 1.95751 0.00000 0.00036 0.00001 0.00034 1.95785 A20 1.86006 0.00000 -0.00056 -0.00017 -0.00072 1.85934 A21 1.88966 0.00001 0.00054 -0.00012 0.00044 1.89010 A22 1.87656 -0.00002 -0.00019 -0.00022 -0.00041 1.87615 A23 1.95404 0.00001 -0.00005 0.00015 0.00009 1.95413 A24 1.92384 0.00000 -0.00014 0.00035 0.00022 1.92406 A25 1.88965 0.00001 0.00054 -0.00012 0.00044 1.89010 A26 1.86006 0.00000 -0.00056 -0.00017 -0.00072 1.85934 A27 1.95751 0.00000 0.00036 0.00000 0.00034 1.95785 A28 1.92384 0.00000 -0.00014 0.00035 0.00022 1.92406 A29 1.95404 0.00001 -0.00005 0.00015 0.00009 1.95413 A30 1.87656 -0.00002 -0.00019 -0.00022 -0.00041 1.87615 D1 0.92477 0.00003 -0.00212 0.00004 -0.00185 0.92291 D2 3.00672 -0.00001 -0.00350 -0.00020 -0.00340 3.00332 D3 -1.21508 -0.00003 -0.00270 -0.00043 -0.00293 -1.21801 D4 -1.81634 0.00003 -0.02954 -0.00067 -0.03025 -1.84659 D5 0.26562 -0.00002 -0.03092 -0.00091 -0.03180 0.23382 D6 2.32700 -0.00003 -0.03012 -0.00114 -0.03133 2.29567 D7 -2.26109 0.00005 0.00184 0.00011 0.00188 -2.25920 D8 -0.17913 0.00000 0.00046 -0.00013 0.00033 -0.17879 D9 1.88225 -0.00001 0.00126 -0.00036 0.00081 1.88306 D10 -1.81631 0.00003 -0.02953 -0.00067 -0.03024 -1.84655 D11 0.26564 -0.00002 -0.03091 -0.00091 -0.03178 0.23385 D12 2.32704 -0.00003 -0.03010 -0.00114 -0.03132 2.29572 D13 0.92489 0.00003 -0.00213 0.00003 -0.00188 0.92302 D14 3.00684 -0.00001 -0.00351 -0.00021 -0.00342 3.00342 D15 -1.21494 -0.00003 -0.00271 -0.00045 -0.00295 -1.21790 D16 -2.26097 0.00005 0.00183 0.00010 0.00186 -2.25911 D17 -0.17903 0.00000 0.00045 -0.00014 0.00031 -0.17872 D18 1.88238 -0.00001 0.00125 -0.00037 0.00078 1.88316 D19 0.57456 0.00000 -0.00129 0.00032 -0.00098 0.57358 D20 -1.49478 -0.00001 -0.00111 0.00006 -0.00107 -1.49586 D21 2.73927 0.00001 -0.00073 0.00043 -0.00032 2.73895 D22 2.81943 -0.00002 -0.00200 0.00019 -0.00178 2.81765 D23 0.75009 -0.00002 -0.00181 -0.00007 -0.00188 0.74822 D24 -1.29904 0.00000 -0.00143 0.00030 -0.00113 -1.30017 D25 -1.62665 -0.00002 -0.00171 0.00022 -0.00146 -1.62811 D26 2.58720 -0.00003 -0.00153 -0.00004 -0.00156 2.58564 D27 0.53806 0.00000 -0.00115 0.00033 -0.00080 0.53726 D28 2.73920 0.00001 -0.00072 0.00043 -0.00031 2.73888 D29 -1.49486 -0.00001 -0.00110 0.00006 -0.00106 -1.49592 D30 0.57448 0.00000 -0.00128 0.00032 -0.00097 0.57351 D31 -1.29913 0.00000 -0.00143 0.00031 -0.00111 -1.30024 D32 0.75000 -0.00002 -0.00180 -0.00006 -0.00186 0.74814 D33 2.81934 -0.00002 -0.00199 0.00020 -0.00177 2.81758 D34 0.53797 0.00000 -0.00114 0.00034 -0.00079 0.53719 D35 2.58711 -0.00003 -0.00152 -0.00003 -0.00154 2.58557 D36 -1.62674 -0.00002 -0.00170 0.00022 -0.00144 -1.62818 D37 -0.69155 -0.00002 0.00139 -0.00043 0.00091 -0.69064 D38 1.33683 -0.00001 0.00095 -0.00051 0.00042 1.33725 D39 -2.85834 -0.00002 0.00059 -0.00046 0.00011 -2.85823 D40 -2.85834 -0.00002 0.00059 -0.00046 0.00011 -2.85823 D41 -0.82996 -0.00002 0.00015 -0.00054 -0.00038 -0.83035 D42 1.25805 -0.00003 -0.00022 -0.00048 -0.00070 1.25735 D43 1.33683 -0.00001 0.00095 -0.00051 0.00042 1.33725 D44 -2.91797 0.00000 0.00051 -0.00059 -0.00007 -2.91805 D45 -0.82996 -0.00002 0.00015 -0.00054 -0.00039 -0.83034 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012739 0.001800 NO RMS Displacement 0.002228 0.001200 NO Predicted change in Energy=-1.329785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485723 0.000079 -0.000119 2 17 0 1.908290 1.636353 -0.340338 3 17 0 1.908732 -1.635899 0.339707 4 15 0 -1.038899 1.435452 -0.378784 5 1 0 -0.988684 2.197604 -1.559128 6 15 0 -1.038459 -1.435658 0.378941 7 1 0 -0.987807 -2.197717 1.559327 8 6 0 -2.710900 -0.601183 0.481394 9 1 0 -3.531886 -1.294000 0.271380 10 1 0 -2.825613 -0.258220 1.516639 11 6 0 -2.711142 0.600549 -0.480938 12 1 0 -2.825952 0.257559 -1.516163 13 1 0 -3.532268 1.293155 -0.270776 14 1 0 -1.229599 -2.441389 -0.591408 15 1 0 -1.230109 2.441069 0.591671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194730 0.000000 3 Cl 2.194734 3.342169 0.000000 4 P 2.127946 2.954279 4.317170 0.000000 5 H 3.071401 3.192634 5.166850 1.405919 0.000000 6 P 2.127947 4.317169 2.954246 2.969414 4.118153 7 H 3.071396 5.166837 3.192656 4.118107 5.389213 8 C 3.288126 5.197954 4.736213 2.771890 3.868199 9 H 4.229602 6.209402 5.451778 3.753346 4.691475 10 H 3.651331 5.426565 5.069239 3.107008 4.343469 11 C 3.288115 4.736224 5.197922 1.871870 2.584558 12 H 3.651284 5.069190 5.426478 2.423762 2.672298 13 H 4.229605 5.451816 6.209390 2.499761 2.991271 14 H 3.041828 5.151443 3.371188 3.887348 4.744975 15 H 3.041830 3.371314 5.151454 1.410536 2.177957 6 7 8 9 10 6 P 0.000000 7 H 1.405920 0.000000 8 C 1.871872 2.584552 0.000000 9 H 2.499763 2.991295 1.094586 0.000000 10 H 2.423765 2.672265 1.096592 1.767012 0.000000 11 C 2.771895 3.868185 1.539559 2.197480 2.177362 12 H 3.107013 4.343477 2.177363 2.470017 3.076348 13 H 3.753350 4.691454 2.197481 2.643351 2.470016 14 H 1.410534 2.177958 2.594517 2.713196 3.428899 15 H 3.887287 4.744829 3.385291 4.399034 3.269153 11 12 13 14 15 11 C 0.000000 12 H 1.096592 0.000000 13 H 1.094586 1.767013 0.000000 14 H 3.385345 3.269226 4.399081 0.000000 15 H 2.594506 3.428906 2.713200 5.023751 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 0.506749 0.000005 0.000011 2 17 0 1.929554 1.669303 0.076893 3 17 0 1.929520 -1.669325 -0.076921 4 15 0 -1.017654 1.484674 -0.010501 5 1 0 -0.967202 2.516048 -0.964614 6 15 0 -1.017652 -1.484666 0.010543 7 1 0 -0.967237 -2.515974 0.964730 8 6 0 -2.690005 -0.701522 0.316853 9 1 0 -3.511048 -1.320369 -0.058696 10 1 0 -2.804804 -0.626355 1.404826 11 6 0 -2.689985 0.701534 -0.316927 12 1 0 -2.804708 0.626368 -1.404908 13 1 0 -3.511053 1.320380 0.058567 14 1 0 -1.208793 -2.217913 -1.179171 15 1 0 -1.208863 2.217840 1.179253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3239463 0.8891603 0.5451049 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2729567353 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35226705 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000008738 -0.000000301 -0.000000326 2 17 -0.000019370 0.000003935 -0.000009947 3 17 -0.000019213 -0.000003691 0.000010382 4 15 0.000031824 -0.000029956 0.000038234 5 1 -0.000006878 -0.000006154 0.000002630 6 15 0.000031842 0.000030061 -0.000037941 7 1 -0.000006680 0.000005871 -0.000002873 8 6 0.000028380 -0.000005862 -0.000031322 9 1 -0.000009545 0.000002762 0.000004167 10 1 -0.000010979 0.000012376 -0.000007027 11 6 0.000028484 0.000005893 0.000031423 12 1 -0.000010993 -0.000012377 0.000007022 13 1 -0.000009557 -0.000002772 -0.000004151 14 1 -0.000009481 0.000004782 0.000004515 15 1 -0.000009095 -0.000004565 -0.000004785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038234 RMS 0.000016838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041142 RMS 0.000010233 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.58D-06 DEPred=-1.33D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 2.2372D+00 2.3072D-01 Trust test= 1.19D+00 RLast= 7.69D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00318 0.01445 0.02002 0.03759 Eigenvalues --- 0.03767 0.04093 0.04929 0.05011 0.05263 Eigenvalues --- 0.05692 0.06265 0.06983 0.07537 0.07675 Eigenvalues --- 0.08440 0.09011 0.09028 0.09177 0.11384 Eigenvalues --- 0.11856 0.12462 0.13144 0.13359 0.16145 Eigenvalues --- 0.19138 0.20334 0.20368 0.21077 0.21197 Eigenvalues --- 0.21292 0.22157 0.22609 0.23687 0.28547 Eigenvalues --- 0.34278 0.34284 0.34530 0.34556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.33363688D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19014 -0.13799 -0.09846 0.05369 -0.00738 Iteration 1 RMS(Cart)= 0.00033657 RMS(Int)= 0.00001763 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14744 -0.00001 -0.00006 0.00005 -0.00001 4.14743 R2 4.14745 -0.00001 -0.00006 0.00005 -0.00001 4.14744 R3 4.02124 -0.00004 -0.00006 -0.00017 -0.00022 4.02102 R4 4.02124 -0.00004 -0.00006 -0.00017 -0.00022 4.02102 R5 2.65680 -0.00001 -0.00001 -0.00001 -0.00002 2.65678 R6 3.53732 -0.00001 -0.00011 0.00003 -0.00007 3.53725 R7 2.66553 -0.00001 -0.00002 -0.00001 -0.00003 2.66550 R8 2.65680 -0.00001 -0.00001 -0.00001 -0.00002 2.65678 R9 3.53733 -0.00001 -0.00011 0.00003 -0.00007 3.53725 R10 2.66552 -0.00001 -0.00002 -0.00001 -0.00003 2.66549 R11 2.06847 0.00000 0.00001 0.00001 0.00002 2.06849 R12 2.07226 0.00000 0.00004 -0.00003 0.00001 2.07227 R13 2.90935 -0.00004 -0.00015 -0.00003 -0.00021 2.90914 R14 2.07226 0.00000 0.00004 -0.00003 0.00001 2.07227 R15 2.06847 0.00000 0.00001 0.00001 0.00002 2.06849 A1 1.73096 0.00002 0.00035 -0.00002 0.00038 1.73135 A2 1.50467 -0.00001 -0.00014 -0.00002 -0.00018 1.50448 A3 3.04060 -0.00002 -0.00007 0.00006 0.00000 3.04060 A4 3.04058 -0.00002 -0.00007 0.00006 0.00000 3.04058 A5 1.50464 -0.00001 -0.00014 -0.00002 -0.00018 1.50446 A6 1.54441 0.00000 -0.00009 0.00005 -0.00006 1.54435 A7 2.08228 0.00000 -0.00004 0.00004 -0.00001 2.08228 A8 1.92721 0.00000 0.00004 0.00000 0.00006 1.92727 A9 2.04383 0.00001 0.00012 -0.00002 0.00009 2.04392 A10 1.80070 -0.00001 -0.00020 0.00003 -0.00020 1.80050 A11 1.76805 0.00000 0.00010 -0.00003 0.00007 1.76812 A12 1.80743 -0.00001 -0.00004 -0.00002 -0.00005 1.80738 A13 2.08228 0.00000 -0.00004 0.00004 0.00000 2.08227 A14 1.92722 0.00000 0.00003 0.00000 0.00005 1.92727 A15 2.04383 0.00001 0.00012 -0.00002 0.00009 2.04392 A16 1.80069 -0.00001 -0.00020 0.00003 -0.00020 1.80049 A17 1.76805 0.00000 0.00010 -0.00003 0.00007 1.76812 A18 1.80744 -0.00001 -0.00004 -0.00002 -0.00005 1.80739 A19 1.95785 0.00001 0.00013 0.00001 0.00015 1.95800 A20 1.85934 0.00001 -0.00003 0.00010 0.00007 1.85941 A21 1.89010 0.00000 -0.00006 0.00001 -0.00005 1.89005 A22 1.87615 0.00000 -0.00008 0.00001 -0.00008 1.87607 A23 1.95413 0.00000 0.00003 0.00002 0.00006 1.95418 A24 1.92406 -0.00001 0.00000 -0.00015 -0.00015 1.92391 A25 1.89010 0.00000 -0.00005 0.00001 -0.00004 1.89005 A26 1.85934 0.00001 -0.00003 0.00010 0.00007 1.85941 A27 1.95785 0.00001 0.00013 0.00001 0.00015 1.95800 A28 1.92406 -0.00001 0.00000 -0.00015 -0.00015 1.92391 A29 1.95413 0.00000 0.00003 0.00002 0.00006 1.95418 A30 1.87615 0.00000 -0.00008 0.00001 -0.00008 1.87607 D1 0.92291 0.00001 -0.00018 -0.00010 -0.00033 0.92258 D2 3.00332 0.00001 -0.00046 -0.00003 -0.00056 3.00276 D3 -1.21801 0.00000 -0.00040 -0.00007 -0.00052 -1.21853 D4 -1.84659 0.00000 -0.00526 -0.00051 -0.00575 -1.85234 D5 0.23382 0.00000 -0.00554 -0.00044 -0.00599 0.22783 D6 2.29567 -0.00001 -0.00548 -0.00049 -0.00595 2.28973 D7 -2.25920 0.00001 0.00024 -0.00003 0.00022 -2.25898 D8 -0.17879 0.00000 -0.00004 0.00003 -0.00001 -0.17880 D9 1.88306 0.00000 0.00002 -0.00001 0.00003 1.88309 D10 -1.84655 0.00000 -0.00525 -0.00051 -0.00575 -1.85230 D11 0.23385 0.00000 -0.00553 -0.00044 -0.00598 0.22787 D12 2.29572 -0.00001 -0.00547 -0.00049 -0.00595 2.28978 D13 0.92302 0.00001 -0.00019 -0.00011 -0.00035 0.92267 D14 3.00342 0.00001 -0.00047 -0.00004 -0.00057 3.00284 D15 -1.21790 0.00000 -0.00041 -0.00009 -0.00054 -1.21844 D16 -2.25911 0.00000 0.00023 -0.00004 0.00021 -2.25891 D17 -0.17872 0.00000 -0.00005 0.00003 -0.00002 -0.17874 D18 1.88316 0.00000 0.00001 -0.00002 0.00001 1.88317 D19 0.57358 0.00000 0.00015 -0.00010 0.00005 0.57363 D20 -1.49586 0.00001 0.00020 0.00002 0.00022 -1.49564 D21 2.73895 0.00000 0.00024 -0.00005 0.00019 2.73914 D22 2.81765 0.00000 -0.00001 -0.00003 -0.00005 2.81760 D23 0.74822 0.00001 0.00003 0.00009 0.00011 0.74833 D24 -1.30017 0.00000 0.00008 0.00001 0.00009 -1.30008 D25 -1.62811 -0.00001 0.00001 -0.00006 -0.00005 -1.62817 D26 2.58564 0.00000 0.00006 0.00006 0.00011 2.58575 D27 0.53726 0.00000 0.00011 -0.00002 0.00009 0.53734 D28 2.73888 0.00000 0.00025 -0.00005 0.00020 2.73909 D29 -1.49592 0.00001 0.00020 0.00003 0.00023 -1.49569 D30 0.57351 0.00000 0.00015 -0.00009 0.00006 0.57358 D31 -1.30024 0.00000 0.00008 0.00002 0.00010 -1.30014 D32 0.74814 0.00001 0.00003 0.00009 0.00012 0.74827 D33 2.81758 0.00000 -0.00001 -0.00002 -0.00004 2.81753 D34 0.53719 0.00000 0.00011 -0.00001 0.00010 0.53728 D35 2.58557 0.00000 0.00006 0.00007 0.00012 2.58569 D36 -1.62818 -0.00001 0.00002 -0.00005 -0.00004 -1.62822 D37 -0.69064 0.00000 -0.00015 0.00012 -0.00002 -0.69066 D38 1.33725 0.00001 -0.00022 0.00017 -0.00005 1.33720 D39 -2.85823 0.00000 -0.00031 0.00009 -0.00022 -2.85845 D40 -2.85823 0.00000 -0.00031 0.00009 -0.00022 -2.85845 D41 -0.83035 0.00000 -0.00037 0.00013 -0.00024 -0.83059 D42 1.25735 -0.00001 -0.00046 0.00005 -0.00041 1.25695 D43 1.33725 0.00001 -0.00022 0.00017 -0.00005 1.33720 D44 -2.91805 0.00001 -0.00029 0.00021 -0.00008 -2.91812 D45 -0.83034 0.00000 -0.00037 0.00013 -0.00024 -0.83059 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001914 0.001800 NO RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-6.669414D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485774 0.000079 -0.000118 2 17 0 1.908017 1.636423 -0.341333 3 17 0 1.908462 -1.635963 0.340720 4 15 0 -1.038810 1.435385 -0.378535 5 1 0 -0.988764 2.197520 -1.558883 6 15 0 -1.038371 -1.435594 0.378686 7 1 0 -0.987886 -2.197647 1.559067 8 6 0 -2.710793 -0.601188 0.481300 9 1 0 -3.531890 -1.293920 0.271391 10 1 0 -2.825470 -0.258170 1.516535 11 6 0 -2.711036 0.600555 -0.480840 12 1 0 -2.825816 0.257508 -1.516054 13 1 0 -3.532272 1.293077 -0.270779 14 1 0 -1.229607 -2.441219 -0.591732 15 1 0 -1.230111 2.440908 0.591978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194726 0.000000 3 Cl 2.194731 3.342709 0.000000 4 P 2.127830 2.953911 4.317050 0.000000 5 H 3.071279 3.191958 5.167010 1.405907 0.000000 6 P 2.127831 4.317049 2.953880 2.969159 4.117784 7 H 3.071275 5.166997 3.191972 4.117744 5.388794 8 C 3.288058 5.197791 4.735824 2.771728 3.867880 9 H 4.229631 6.209261 5.451534 3.753260 4.691220 10 H 3.651200 5.426513 5.068625 3.106698 4.343051 11 C 3.288048 4.735835 5.197762 1.871830 2.584317 12 H 3.651159 5.068584 5.426438 2.423785 2.672123 13 H 4.229633 5.451569 6.209250 2.499843 2.991097 14 H 3.041788 5.151169 3.371258 3.887148 4.744606 15 H 3.041790 3.371367 5.151179 1.410520 2.178001 6 7 8 9 10 6 P 0.000000 7 H 1.405907 0.000000 8 C 1.871833 2.584312 0.000000 9 H 2.499845 2.991119 1.094596 0.000000 10 H 2.423788 2.672095 1.096596 1.766972 0.000000 11 C 2.771732 3.867868 1.539448 2.197428 2.177156 12 H 3.106701 4.343057 2.177157 2.469905 3.076120 13 H 3.753264 4.691203 2.197429 2.643200 2.469904 14 H 1.410519 2.178002 2.594421 2.713260 3.428887 15 H 3.887097 4.744483 3.385117 4.398852 3.268791 11 12 13 14 15 11 C 0.000000 12 H 1.096596 0.000000 13 H 1.094596 1.766973 0.000000 14 H 3.385162 3.268850 4.398891 0.000000 15 H 2.594412 3.428893 2.713265 5.023578 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 0.506834 0.000005 0.000009 2 17 0 1.929315 1.669601 0.076304 3 17 0 1.929283 -1.669622 -0.076328 4 15 0 -1.017532 1.484550 -0.009952 5 1 0 -0.967251 2.516116 -0.963848 6 15 0 -1.017529 -1.484542 0.009987 7 1 0 -0.967279 -2.516052 0.963945 8 6 0 -2.689863 -0.701574 0.316610 9 1 0 -3.511019 -1.320282 -0.058948 10 1 0 -2.804624 -0.626588 1.404604 11 6 0 -2.689846 0.701584 -0.316673 12 1 0 -2.804542 0.626598 -1.404673 13 1 0 -3.511023 1.320292 0.058838 14 1 0 -1.208770 -2.217410 -1.179927 15 1 0 -1.208829 2.217350 1.179997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238305 0.8893271 0.5451345 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3061879180 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35226713 A.U. after 10 cycles NFock= 10 Conv=0.61D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000023885 -0.000000418 -0.000000219 2 17 0.000002320 -0.000000850 -0.000000013 3 17 0.000002437 0.000001152 0.000000341 4 15 0.000007212 -0.000010089 -0.000003591 5 1 0.000001192 0.000004556 0.000003834 6 15 0.000007149 0.000010282 0.000003785 7 1 0.000001342 -0.000004810 -0.000004030 8 6 0.000003026 -0.000009011 0.000008983 9 1 0.000001361 -0.000001234 -0.000000888 10 1 -0.000001063 -0.000002976 0.000001595 11 6 0.000002996 0.000009027 -0.000008891 12 1 -0.000001084 0.000002989 -0.000001603 13 1 0.000001357 0.000001219 0.000000904 14 1 -0.000002322 0.000000590 -0.000001565 15 1 -0.000002037 -0.000000426 0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023885 RMS 0.000005555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014802 RMS 0.000002751 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -8.09D-08 DEPred=-6.67D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.45D-02 DXMaxT set to 1.33D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00317 0.01445 0.02056 0.03758 Eigenvalues --- 0.03766 0.04097 0.04929 0.05011 0.05265 Eigenvalues --- 0.05682 0.06265 0.07138 0.07536 0.07649 Eigenvalues --- 0.08617 0.08965 0.09028 0.09179 0.11371 Eigenvalues --- 0.11856 0.12462 0.12734 0.13144 0.15097 Eigenvalues --- 0.19141 0.20017 0.20374 0.21077 0.21192 Eigenvalues --- 0.21292 0.21980 0.22666 0.23241 0.29401 Eigenvalues --- 0.34278 0.34296 0.34530 0.34553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.66979542D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15238 -0.11683 -0.06992 0.03934 -0.00497 Iteration 1 RMS(Cart)= 0.00007064 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14743 0.00000 0.00001 0.00002 0.00002 4.14745 R2 4.14744 0.00000 0.00001 0.00002 0.00002 4.14746 R3 4.02102 -0.00001 -0.00009 -0.00001 -0.00010 4.02091 R4 4.02102 -0.00001 -0.00009 -0.00001 -0.00010 4.02092 R5 2.65678 0.00000 0.00000 0.00000 0.00000 2.65678 R6 3.53725 0.00000 -0.00001 0.00000 -0.00002 3.53723 R7 2.66550 0.00000 0.00000 0.00000 0.00000 2.66550 R8 2.65678 0.00000 0.00000 0.00000 0.00000 2.65678 R9 3.53725 0.00000 -0.00001 0.00000 -0.00002 3.53724 R10 2.66549 0.00000 0.00000 0.00001 0.00000 2.66550 R11 2.06849 0.00000 0.00000 -0.00001 0.00000 2.06849 R12 2.07227 0.00000 0.00000 0.00001 0.00000 2.07227 R13 2.90914 0.00001 0.00004 0.00001 0.00006 2.90919 R14 2.07227 0.00000 0.00000 0.00001 0.00000 2.07227 R15 2.06849 0.00000 0.00000 -0.00001 0.00000 2.06849 A1 1.73135 0.00000 -0.00006 0.00001 -0.00005 1.73129 A2 1.50448 0.00000 0.00000 0.00000 0.00000 1.50448 A3 3.04060 0.00000 0.00007 0.00000 0.00008 3.04068 A4 3.04058 0.00000 0.00007 0.00001 0.00008 3.04065 A5 1.50446 0.00000 0.00000 0.00000 0.00000 1.50446 A6 1.54435 0.00000 0.00006 -0.00001 0.00005 1.54440 A7 2.08228 0.00000 0.00002 0.00003 0.00005 2.08232 A8 1.92727 0.00000 -0.00002 0.00001 -0.00001 1.92726 A9 2.04392 0.00000 0.00001 -0.00002 -0.00002 2.04391 A10 1.80050 0.00000 0.00000 0.00002 0.00003 1.80053 A11 1.76812 0.00000 -0.00001 0.00000 -0.00002 1.76811 A12 1.80738 0.00000 0.00000 -0.00003 -0.00004 1.80734 A13 2.08227 0.00000 0.00002 0.00003 0.00005 2.08232 A14 1.92727 0.00000 -0.00002 0.00001 -0.00001 1.92726 A15 2.04392 0.00000 0.00001 -0.00002 -0.00002 2.04391 A16 1.80049 0.00000 0.00000 0.00002 0.00003 1.80052 A17 1.76812 0.00000 -0.00001 -0.00001 -0.00002 1.76811 A18 1.80739 0.00000 0.00000 -0.00004 -0.00004 1.80735 A19 1.95800 0.00000 -0.00001 -0.00001 -0.00002 1.95798 A20 1.85941 0.00000 0.00000 0.00001 0.00001 1.85942 A21 1.89005 0.00000 0.00002 -0.00002 0.00000 1.89005 A22 1.87607 0.00000 -0.00002 0.00001 -0.00001 1.87606 A23 1.95418 0.00000 0.00001 -0.00001 -0.00001 1.95418 A24 1.92391 0.00000 0.00000 0.00003 0.00002 1.92393 A25 1.89005 0.00000 0.00002 -0.00002 0.00000 1.89005 A26 1.85941 0.00000 0.00000 0.00001 0.00001 1.85942 A27 1.95800 0.00000 -0.00001 -0.00001 -0.00002 1.95798 A28 1.92391 0.00000 0.00000 0.00003 0.00002 1.92393 A29 1.95418 0.00000 0.00001 -0.00001 -0.00001 1.95418 A30 1.87607 0.00000 -0.00002 0.00001 -0.00001 1.87606 D1 0.92258 0.00000 -0.00003 -0.00011 -0.00014 0.92244 D2 3.00276 0.00000 -0.00003 -0.00005 -0.00008 3.00268 D3 -1.21853 0.00000 -0.00004 -0.00011 -0.00015 -1.21868 D4 -1.85234 0.00000 -0.00018 -0.00051 -0.00069 -1.85303 D5 0.22783 0.00000 -0.00018 -0.00045 -0.00063 0.22721 D6 2.28973 0.00000 -0.00019 -0.00050 -0.00069 2.28903 D7 -2.25898 0.00000 0.00002 -0.00007 -0.00005 -2.25903 D8 -0.17880 0.00000 0.00002 -0.00001 0.00001 -0.17879 D9 1.88309 0.00000 0.00001 -0.00007 -0.00006 1.88303 D10 -1.85230 0.00000 -0.00018 -0.00051 -0.00069 -1.85299 D11 0.22787 0.00000 -0.00018 -0.00045 -0.00062 0.22725 D12 2.28978 0.00000 -0.00019 -0.00051 -0.00069 2.28908 D13 0.92267 0.00000 -0.00004 -0.00012 -0.00015 0.92252 D14 3.00284 0.00000 -0.00004 -0.00006 -0.00009 3.00275 D15 -1.21844 0.00000 -0.00004 -0.00012 -0.00016 -1.21860 D16 -2.25891 0.00000 0.00002 -0.00008 -0.00006 -2.25897 D17 -0.17874 0.00000 0.00002 -0.00002 0.00000 -0.17874 D18 1.88317 0.00000 0.00001 -0.00008 -0.00007 1.88310 D19 0.57363 0.00000 -0.00007 0.00004 -0.00003 0.57360 D20 -1.49564 0.00000 -0.00008 0.00001 -0.00006 -1.49570 D21 2.73914 0.00000 -0.00005 0.00000 -0.00005 2.73909 D22 2.81760 0.00000 -0.00006 0.00009 0.00004 2.81763 D23 0.74833 0.00000 -0.00007 0.00007 0.00000 0.74833 D24 -1.30008 0.00000 -0.00004 0.00006 0.00001 -1.30007 D25 -1.62817 0.00000 -0.00007 0.00009 0.00002 -1.62815 D26 2.58575 0.00000 -0.00008 0.00006 -0.00002 2.58574 D27 0.53734 0.00000 -0.00005 0.00005 0.00000 0.53734 D28 2.73909 0.00000 -0.00005 0.00001 -0.00005 2.73904 D29 -1.49569 0.00000 -0.00008 0.00002 -0.00006 -1.49575 D30 0.57358 0.00000 -0.00007 0.00004 -0.00002 0.57355 D31 -1.30014 0.00000 -0.00004 0.00006 0.00002 -1.30012 D32 0.74827 0.00000 -0.00006 0.00008 0.00001 0.74828 D33 2.81753 0.00000 -0.00006 0.00010 0.00004 2.81758 D34 0.53728 0.00000 -0.00005 0.00005 0.00000 0.53729 D35 2.58569 0.00000 -0.00007 0.00007 -0.00001 2.58569 D36 -1.62822 0.00000 -0.00007 0.00009 0.00003 -1.62820 D37 -0.69066 0.00000 0.00007 -0.00004 0.00003 -0.69063 D38 1.33720 0.00000 0.00008 -0.00003 0.00006 1.33726 D39 -2.85845 0.00000 0.00006 -0.00001 0.00006 -2.85839 D40 -2.85845 0.00000 0.00006 -0.00001 0.00006 -2.85839 D41 -0.83059 0.00000 0.00007 0.00001 0.00008 -0.83051 D42 1.25695 0.00000 0.00005 0.00003 0.00008 1.25703 D43 1.33720 0.00000 0.00008 -0.00003 0.00006 1.33726 D44 -2.91812 0.00000 0.00009 -0.00001 0.00008 -2.91804 D45 -0.83059 0.00000 0.00007 0.00001 0.00008 -0.83050 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.921558D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1947 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1947 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1278 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1278 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4059 -DE/DX = 0.0 ! ! R6 R(4,11) 1.8718 -DE/DX = 0.0 ! ! R7 R(4,15) 1.4105 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4059 -DE/DX = 0.0 ! ! R9 R(6,8) 1.8718 -DE/DX = 0.0 ! ! R10 R(6,14) 1.4105 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0946 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0966 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5394 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.1988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 86.2006 -DE/DX = 0.0 ! ! A3 A(2,1,6) 174.2136 -DE/DX = 0.0 ! ! A4 A(3,1,4) 174.2122 -DE/DX = 0.0 ! ! A5 A(3,1,6) 86.1994 -DE/DX = 0.0 ! ! A6 A(4,1,6) 88.4849 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.3057 -DE/DX = 0.0 ! ! A8 A(1,4,11) 110.4243 -DE/DX = 0.0 ! ! A9 A(1,4,15) 117.1081 -DE/DX = 0.0 ! ! A10 A(5,4,11) 103.1609 -DE/DX = 0.0 ! ! A11 A(5,4,15) 101.3059 -DE/DX = 0.0 ! ! A12 A(11,4,15) 103.5552 -DE/DX = 0.0 ! ! A13 A(1,6,7) 119.3053 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.4247 -DE/DX = 0.0 ! ! A15 A(1,6,14) 117.1081 -DE/DX = 0.0 ! ! A16 A(7,6,8) 103.1605 -DE/DX = 0.0 ! ! A17 A(7,6,14) 101.306 -DE/DX = 0.0 ! ! A18 A(8,6,14) 103.5557 -DE/DX = 0.0 ! ! A19 A(6,8,9) 112.185 -DE/DX = 0.0 ! ! A20 A(6,8,10) 106.5365 -DE/DX = 0.0 ! ! A21 A(6,8,11) 108.2921 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.4909 -DE/DX = 0.0 ! ! A23 A(9,8,11) 111.9664 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.2317 -DE/DX = 0.0 ! ! A25 A(4,11,8) 108.292 -DE/DX = 0.0 ! ! A26 A(4,11,12) 106.5364 -DE/DX = 0.0 ! ! A27 A(4,11,13) 112.1851 -DE/DX = 0.0 ! ! A28 A(8,11,12) 110.2317 -DE/DX = 0.0 ! ! A29 A(8,11,13) 111.9665 -DE/DX = 0.0 ! ! A30 A(12,11,13) 107.4909 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 52.8601 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 172.0455 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -69.8166 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -106.1315 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 13.0539 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 131.1917 -DE/DX = 0.0 ! ! D7 D(6,1,4,5) -129.4301 -DE/DX = 0.0 ! ! D8 D(6,1,4,11) -10.2447 -DE/DX = 0.0 ! ! D9 D(6,1,4,15) 107.8931 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -106.1289 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 13.056 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 131.1946 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) 52.8652 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) 172.0501 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) -69.8113 -DE/DX = 0.0 ! ! D16 D(4,1,6,7) -129.4257 -DE/DX = 0.0 ! ! D17 D(4,1,6,8) -10.2409 -DE/DX = 0.0 ! ! D18 D(4,1,6,14) 107.8978 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) 32.8666 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -85.6936 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 156.9411 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 161.4363 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 42.8761 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -74.4892 -DE/DX = 0.0 ! ! D25 D(15,4,11,8) -93.287 -DE/DX = 0.0 ! ! D26 D(15,4,11,12) 148.1528 -DE/DX = 0.0 ! ! D27 D(15,4,11,13) 30.7874 -DE/DX = 0.0 ! ! D28 D(1,6,8,9) 156.938 -DE/DX = 0.0 ! ! D29 D(1,6,8,10) -85.6966 -DE/DX = 0.0 ! ! D30 D(1,6,8,11) 32.8636 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) -74.4928 -DE/DX = 0.0 ! ! D32 D(7,6,8,10) 42.8725 -DE/DX = 0.0 ! ! D33 D(7,6,8,11) 161.4328 -DE/DX = 0.0 ! ! D34 D(14,6,8,9) 30.784 -DE/DX = 0.0 ! ! D35 D(14,6,8,10) 148.1494 -DE/DX = 0.0 ! ! D36 D(14,6,8,11) -93.2904 -DE/DX = 0.0 ! ! D37 D(6,8,11,4) -39.5719 -DE/DX = 0.0 ! ! D38 D(6,8,11,12) 76.6159 -DE/DX = 0.0 ! ! D39 D(6,8,11,13) -163.7771 -DE/DX = 0.0 ! ! D40 D(9,8,11,4) -163.7771 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -47.5893 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) 72.0177 -DE/DX = 0.0 ! ! D43 D(10,8,11,4) 76.616 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -167.1962 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) -47.5892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485774 0.000079 -0.000118 2 17 0 1.908017 1.636423 -0.341333 3 17 0 1.908462 -1.635963 0.340720 4 15 0 -1.038810 1.435385 -0.378535 5 1 0 -0.988764 2.197520 -1.558883 6 15 0 -1.038371 -1.435594 0.378686 7 1 0 -0.987886 -2.197647 1.559067 8 6 0 -2.710793 -0.601188 0.481300 9 1 0 -3.531890 -1.293920 0.271391 10 1 0 -2.825470 -0.258170 1.516535 11 6 0 -2.711036 0.600555 -0.480840 12 1 0 -2.825816 0.257508 -1.516054 13 1 0 -3.532272 1.293077 -0.270779 14 1 0 -1.229607 -2.441219 -0.591732 15 1 0 -1.230111 2.440908 0.591978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194726 0.000000 3 Cl 2.194731 3.342709 0.000000 4 P 2.127830 2.953911 4.317050 0.000000 5 H 3.071279 3.191958 5.167010 1.405907 0.000000 6 P 2.127831 4.317049 2.953880 2.969159 4.117784 7 H 3.071275 5.166997 3.191972 4.117744 5.388794 8 C 3.288058 5.197791 4.735824 2.771728 3.867880 9 H 4.229631 6.209261 5.451534 3.753260 4.691220 10 H 3.651200 5.426513 5.068625 3.106698 4.343051 11 C 3.288048 4.735835 5.197762 1.871830 2.584317 12 H 3.651159 5.068584 5.426438 2.423785 2.672123 13 H 4.229633 5.451569 6.209250 2.499843 2.991097 14 H 3.041788 5.151169 3.371258 3.887148 4.744606 15 H 3.041790 3.371367 5.151179 1.410520 2.178001 6 7 8 9 10 6 P 0.000000 7 H 1.405907 0.000000 8 C 1.871833 2.584312 0.000000 9 H 2.499845 2.991119 1.094596 0.000000 10 H 2.423788 2.672095 1.096596 1.766972 0.000000 11 C 2.771732 3.867868 1.539448 2.197428 2.177156 12 H 3.106701 4.343057 2.177157 2.469905 3.076120 13 H 3.753264 4.691203 2.197429 2.643200 2.469904 14 H 1.410519 2.178002 2.594421 2.713260 3.428887 15 H 3.887097 4.744483 3.385117 4.398852 3.268791 11 12 13 14 15 11 C 0.000000 12 H 1.096596 0.000000 13 H 1.094596 1.766973 0.000000 14 H 3.385162 3.268850 4.398891 0.000000 15 H 2.594412 3.428893 2.713265 5.023578 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 0.506834 0.000005 0.000009 2 17 0 1.929315 1.669601 0.076304 3 17 0 1.929283 -1.669622 -0.076328 4 15 0 -1.017532 1.484550 -0.009952 5 1 0 -0.967251 2.516116 -0.963848 6 15 0 -1.017529 -1.484542 0.009987 7 1 0 -0.967279 -2.516052 0.963945 8 6 0 -2.689863 -0.701574 0.316610 9 1 0 -3.511019 -1.320282 -0.058948 10 1 0 -2.804624 -0.626588 1.404604 11 6 0 -2.689846 0.701584 -0.316673 12 1 0 -2.804542 0.626598 -1.404673 13 1 0 -3.511023 1.320292 0.058838 14 1 0 -1.208770 -2.217410 -1.179927 15 1 0 -1.208829 2.217350 1.179997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238305 0.8893271 0.5451345 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.86216-101.46936-101.46936 -77.14786 -77.14786 Alpha occ. eigenvalues -- -35.81760 -31.25570 -31.25368 -31.22683 -10.25085 Alpha occ. eigenvalues -- -10.25064 -9.38682 -9.38682 -7.14737 -7.14736 Alpha occ. eigenvalues -- -7.14276 -7.14276 -7.14237 -7.14236 -6.62097 Alpha occ. eigenvalues -- -6.62096 -4.78293 -4.78293 -4.78252 -4.78252 Alpha occ. eigenvalues -- -4.77975 -4.77974 -4.02186 -2.62692 -2.62423 Alpha occ. eigenvalues -- -2.57632 -0.84161 -0.74668 -0.73966 -0.72797 Alpha occ. eigenvalues -- -0.67775 -0.62222 -0.51414 -0.51128 -0.46672 Alpha occ. eigenvalues -- -0.43889 -0.41675 -0.40392 -0.39661 -0.39143 Alpha occ. eigenvalues -- -0.35743 -0.32344 -0.31616 -0.30655 -0.28729 Alpha occ. eigenvalues -- -0.28668 -0.24668 -0.24368 -0.24126 -0.23905 Alpha occ. eigenvalues -- -0.23132 Alpha virt. eigenvalues -- -0.07225 -0.04672 -0.02356 0.03057 0.03073 Alpha virt. eigenvalues -- 0.04237 0.04481 0.05200 0.08028 0.10126 Alpha virt. eigenvalues -- 0.10508 0.11200 0.11407 0.13877 0.14164 Alpha virt. eigenvalues -- 0.18091 0.19247 0.21757 0.24810 0.25496 Alpha virt. eigenvalues -- 0.28670 0.29906 0.32295 0.34143 0.40765 Alpha virt. eigenvalues -- 0.43389 0.44452 0.44857 0.46830 0.50125 Alpha virt. eigenvalues -- 0.52304 0.52713 0.54887 0.55841 0.55878 Alpha virt. eigenvalues -- 0.57081 0.58502 0.60708 0.61494 0.65880 Alpha virt. eigenvalues -- 0.66888 0.67928 0.70886 0.71077 0.72728 Alpha virt. eigenvalues -- 0.73556 0.77851 0.77889 0.81747 0.83519 Alpha virt. eigenvalues -- 0.85835 0.86461 0.86597 0.90291 0.90488 Alpha virt. eigenvalues -- 0.91987 0.94024 0.94355 0.95640 0.96432 Alpha virt. eigenvalues -- 0.97152 0.99147 0.99753 1.00187 1.06499 Alpha virt. eigenvalues -- 1.09146 1.14163 1.14607 1.17786 1.22330 Alpha virt. eigenvalues -- 1.22693 1.32376 1.47963 1.52214 1.55627 Alpha virt. eigenvalues -- 1.85506 1.89693 1.89882 1.90161 1.95402 Alpha virt. eigenvalues -- 1.96922 2.10287 2.15469 2.17562 2.22351 Alpha virt. eigenvalues -- 2.23198 2.28818 2.34306 2.37353 2.37644 Alpha virt. eigenvalues -- 2.39109 2.39267 2.51999 2.55040 2.56515 Alpha virt. eigenvalues -- 3.44363 3.45492 4.11982 4.33029 4.34853 Alpha virt. eigenvalues -- 4.36684 32.59212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.232929 0.189246 0.189241 0.104303 -0.003955 0.104306 2 Cl 0.189246 17.202400 -0.025041 0.010594 -0.007979 -0.001421 3 Cl 0.189241 -0.025041 17.202402 -0.001421 -0.000018 0.010597 4 P 0.104303 0.010594 -0.001421 14.033833 0.271213 -0.010349 5 H -0.003955 -0.007979 -0.000018 0.271213 0.744505 0.001017 6 P 0.104306 -0.001421 0.010597 -0.010349 0.001017 14.033831 7 H -0.003954 -0.000018 -0.007979 0.001017 -0.000005 0.271207 8 C -0.007608 0.000048 0.002009 -0.067809 0.002435 0.231247 9 H -0.001325 -0.000001 -0.000019 0.006082 -0.000042 -0.018950 10 H 0.003356 -0.000008 -0.000008 -0.003355 -0.000099 -0.035444 11 C -0.007607 0.002009 0.000048 0.231251 -0.022742 -0.067809 12 H 0.003356 -0.000008 -0.000008 -0.035445 -0.002422 -0.003355 13 H -0.001325 -0.000019 -0.000001 -0.018949 0.000284 0.006082 14 H 0.000228 -0.000026 -0.004628 0.001420 0.000028 0.255672 15 H 0.000229 -0.004627 -0.000026 0.255665 -0.044713 0.001419 7 8 9 10 11 12 1 Ni -0.003954 -0.007608 -0.001325 0.003356 -0.007607 0.003356 2 Cl -0.000018 0.000048 -0.000001 -0.000008 0.002009 -0.000008 3 Cl -0.007979 0.002009 -0.000019 -0.000008 0.000048 -0.000008 4 P 0.001017 -0.067809 0.006082 -0.003355 0.231251 -0.035445 5 H -0.000005 0.002435 -0.000042 -0.000099 -0.022742 -0.002422 6 P 0.271207 0.231247 -0.018950 -0.035444 -0.067809 -0.003355 7 H 0.744513 -0.022743 0.000284 -0.002422 0.002436 -0.000099 8 C -0.022743 5.343177 0.363683 0.371309 0.341112 -0.030711 9 H 0.000284 0.363683 0.514891 -0.025334 -0.028600 -0.005576 10 H -0.002422 0.371309 -0.025334 0.520643 -0.030712 0.004188 11 C 0.002436 0.341112 -0.028600 -0.030712 5.343171 0.371310 12 H -0.000099 -0.030711 -0.005576 0.004188 0.371310 0.520641 13 H -0.000042 -0.028600 -0.000936 -0.005576 0.363682 -0.025334 14 H -0.044712 -0.024954 -0.002585 0.001570 -0.002392 0.001362 15 H 0.000028 -0.002392 -0.000065 0.001362 -0.024954 0.001570 13 14 15 1 Ni -0.001325 0.000228 0.000229 2 Cl -0.000019 -0.000026 -0.004627 3 Cl -0.000001 -0.004628 -0.000026 4 P -0.018949 0.001420 0.255665 5 H 0.000284 0.000028 -0.044713 6 P 0.006082 0.255672 0.001419 7 H -0.000042 -0.044712 0.000028 8 C -0.028600 -0.024954 -0.002392 9 H -0.000936 -0.002585 -0.000065 10 H -0.005576 0.001570 0.001362 11 C 0.363682 -0.002392 -0.024954 12 H -0.025334 0.001362 0.001570 13 H 0.514892 -0.000065 -0.002585 14 H -0.000065 0.766493 -0.000013 15 H -0.002585 -0.000013 0.766502 Mulliken charges: 1 1 Ni 0.198578 2 Cl -0.365149 3 Cl -0.365147 4 P 0.221951 5 H 0.062491 6 P 0.221949 7 H 0.062489 8 C -0.470203 9 H 0.198491 10 H 0.200529 11 C -0.470202 12 H 0.200531 13 H 0.198491 14 H 0.052603 15 H 0.052598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.198578 2 Cl -0.365149 3 Cl -0.365147 4 P 0.337040 6 P 0.337041 8 C -0.071182 11 C -0.071180 Electronic spatial extent (au): = 1966.7356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2149 Y= 0.0000 Z= 0.0000 Tot= 11.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0913 YY= -80.6466 ZZ= -78.1644 XY= -0.0001 XZ= 0.0001 YZ= -0.8954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4572 YY= -0.0125 ZZ= 2.4697 XY= -0.0001 XZ= 0.0001 YZ= -0.8954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5185 YYY= 0.0005 ZZZ= 0.0002 XYY= -25.0566 XXY= -0.0002 XXZ= 0.0000 XZZ= -1.2409 YZZ= -0.0001 YYZ= 0.0001 XYZ= -0.5655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.7006 YYYY= -1003.0751 ZZZZ= -142.3280 XXXY= -0.0008 XXXZ= 0.0007 YYYX= 0.0001 YYYZ= -4.1601 ZZZX= 0.0002 ZZZY= -1.6113 XXYY= -426.7948 XXZZ= -266.4126 YYZZ= -187.5807 XXYZ= 0.0143 YYXZ= 0.0003 ZZXY= 0.0002 N-N= 1.022306187918D+03 E-N=-9.643364941608D+03 KE= 3.184119459540D+03 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|6-31G(d)|C2H8Cl2Ni1P2|HC301 4|13-May-2016|0||# opt b3lyp/6-31g(d) geom=connectivity scf=(conver=9) int=ultrafine||Title Card Required||0,1|Ni,0.4857738929,0.0000788188, -0.0001177702|Cl,1.9080167265,1.6364225605,-0.3413334091|Cl,1.90846150 86,-1.6359633218,0.3407196626|P,-1.0388099784,1.4353854849,-0.37853523 6|H,-0.988763948,2.1975197097,-1.5588826039|P,-1.0383705982,-1.4355938 836,0.3786856488|H,-0.9878857971,-2.1976467022,1.5590673075|C,-2.71079 26301,-0.6011884943,0.4812998967|H,-3.531890125,-1.2939201454,0.271390 9148|H,-2.8254696977,-0.2581699225,1.5165346142|C,-2.7110361771,0.6005 551006,-0.480840004|H,-2.8258160205,0.2575080734,-1.5160539028|H,-3.53 22715355,1.2930772667,-0.2707787945|H,-1.229607388,-2.4412191895,-0.59 17316839|H,-1.2301112325,2.4409076446,0.5919783598||Version=EM64W-G09R evD.01|State=1-A|HF=-3192.3522671|RMSD=6.077e-010|RMSF=5.555e-006|Dipo le=-4.4122635,-0.0005169,0.0005493|Quadrupole=-1.8268552,-0.215796,2.0 426511,-0.0002375,0.0005699,-0.1392129|PG=C01 [X(C2H8Cl2Ni1P2)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 12 minutes 14.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 17:11:10 2016.