Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6948. 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_SQPL2fi nal.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni -0.54766 -0.03247 -0.15093 Cl -1.90841 -1.7548 0.32833 Cl -2.03606 1.66874 -0.1657 P 1.14291 -1.49386 -0.17516 H 1.17936 -2.49142 -1.17588 P 1.00593 1.55041 0.16241 H 0.77521 2.31621 1.32458 C 2.68812 0.72167 0.506 H 3.51655 1.40422 0.3032 H 2.70097 0.46433 1.57027 C 2.78584 -0.55607 -0.35702 H 2.90249 -0.30115 -1.41517 H 3.63041 -1.17802 -0.05127 H 1.28173 2.52903 -0.8258 H 1.32743 -2.21303 1.02866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2467 estimate D2E/DX2 ! ! R2 R(1,3) 2.2605 estimate D2E/DX2 ! ! R3 R(1,4) 2.2348 estimate D2E/DX2 ! ! R4 R(1,6) 2.2399 estimate D2E/DX2 ! ! R5 R(4,5) 1.4135 estimate D2E/DX2 ! ! R6 R(4,11) 1.9005 estimate D2E/DX2 ! ! R7 R(4,15) 1.4144 estimate D2E/DX2 ! ! R8 R(6,7) 1.4108 estimate D2E/DX2 ! ! R9 R(6,8) 1.9065 estimate D2E/DX2 ! ! R10 R(6,14) 1.4179 estimate D2E/DX2 ! ! R11 R(8,9) 1.0924 estimate D2E/DX2 ! ! R12 R(8,10) 1.095 estimate D2E/DX2 ! ! R13 R(8,11) 1.545 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) 100.3425 estimate D2E/DX2 ! ! A2 A(2,1,4) 87.6607 estimate D2E/DX2 ! ! A3 A(2,1,6) 158.7428 estimate D2E/DX2 ! ! A4 A(3,1,6) 85.7437 estimate D2E/DX2 ! ! A5 A(4,1,6) 86.4992 estimate D2E/DX2 ! ! A6 A(1,4,5) 119.2547 estimate D2E/DX2 ! ! A7 A(1,4,11) 109.41 estimate D2E/DX2 ! ! A8 A(1,4,15) 114.9589 estimate D2E/DX2 ! ! A9 A(5,4,11) 104.9642 estimate D2E/DX2 ! ! A10 A(5,4,15) 103.9085 estimate D2E/DX2 ! ! A11 A(11,4,15) 102.6842 estimate D2E/DX2 ! ! A12 A(1,6,7) 112.6678 estimate D2E/DX2 ! ! A13 A(1,6,8) 109.2698 estimate D2E/DX2 ! ! A14 A(1,6,14) 121.6788 estimate D2E/DX2 ! ! A15 A(7,6,8) 103.4033 estimate D2E/DX2 ! ! A16 A(7,6,14) 103.3743 estimate D2E/DX2 ! ! A17 A(8,6,14) 104.7152 estimate D2E/DX2 ! ! A18 A(6,8,9) 111.3512 estimate D2E/DX2 ! ! A19 A(6,8,10) 106.7189 estimate D2E/DX2 ! ! A20 A(6,8,11) 108.3399 estimate D2E/DX2 ! ! A21 A(9,8,10) 108.5646 estimate D2E/DX2 ! ! A22 A(9,8,11) 111.4126 estimate D2E/DX2 ! ! A23 A(10,8,11) 110.3527 estimate D2E/DX2 ! ! A24 A(4,11,8) 107.4555 estimate D2E/DX2 ! ! A25 A(4,11,12) 107.4297 estimate D2E/DX2 ! ! A26 A(4,11,13) 111.1371 estimate D2E/DX2 ! ! A27 A(8,11,12) 110.7387 estimate D2E/DX2 ! ! A28 A(8,11,13) 111.3083 estimate D2E/DX2 ! ! A29 A(12,11,13) 108.7061 estimate D2E/DX2 ! ! A30 L(3,1,4,2,-1) 188.0031 estimate D2E/DX2 ! ! A31 L(3,1,4,2,-2) 180.7463 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 66.009 estimate D2E/DX2 ! ! D2 D(2,1,4,11) -173.2497 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -58.3654 estimate D2E/DX2 ! ! D4 D(6,1,4,5) -134.4401 estimate D2E/DX2 ! ! D5 D(6,1,4,11) -13.6989 estimate D2E/DX2 ! ! D6 D(6,1,4,15) 101.1855 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -49.3756 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 64.963 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -172.9002 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 58.3972 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 172.7358 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -65.1274 estimate D2E/DX2 ! ! D13 D(4,1,6,7) -123.7083 estimate D2E/DX2 ! ! D14 D(4,1,6,8) -9.3697 estimate D2E/DX2 ! ! D15 D(4,1,6,14) 112.7671 estimate D2E/DX2 ! ! D16 D(1,4,11,8) 39.4846 estimate D2E/DX2 ! ! D17 D(1,4,11,12) -79.7104 estimate D2E/DX2 ! ! D18 D(1,4,11,13) 161.4883 estimate D2E/DX2 ! ! D19 D(5,4,11,8) 168.5721 estimate D2E/DX2 ! ! D20 D(5,4,11,12) 49.377 estimate D2E/DX2 ! ! D21 D(5,4,11,13) -69.4242 estimate D2E/DX2 ! ! D22 D(15,4,11,8) -83.0556 estimate D2E/DX2 ! ! D23 D(15,4,11,12) 157.7493 estimate D2E/DX2 ! ! D24 D(15,4,11,13) 38.9481 estimate D2E/DX2 ! ! D25 D(1,6,8,9) 159.1135 estimate D2E/DX2 ! ! D26 D(1,6,8,10) -82.5698 estimate D2E/DX2 ! ! D27 D(1,6,8,11) 36.2564 estimate D2E/DX2 ! ! D28 D(7,6,8,9) -80.6878 estimate D2E/DX2 ! ! D29 D(7,6,8,10) 37.6289 estimate D2E/DX2 ! ! D30 D(7,6,8,11) 156.4551 estimate D2E/DX2 ! ! D31 D(14,6,8,9) 27.2771 estimate D2E/DX2 ! ! D32 D(14,6,8,10) 145.5938 estimate D2E/DX2 ! ! D33 D(14,6,8,11) -95.58 estimate D2E/DX2 ! ! D34 D(6,8,11,4) -46.3144 estimate D2E/DX2 ! ! D35 D(6,8,11,12) 70.7384 estimate D2E/DX2 ! ! D36 D(6,8,11,13) -168.2115 estimate D2E/DX2 ! ! D37 D(9,8,11,4) -169.1343 estimate D2E/DX2 ! ! D38 D(9,8,11,12) -52.0815 estimate D2E/DX2 ! ! D39 D(9,8,11,13) 68.9686 estimate D2E/DX2 ! ! D40 D(10,8,11,4) 70.1871 estimate D2E/DX2 ! ! D41 D(10,8,11,12) -172.7601 estimate D2E/DX2 ! ! D42 D(10,8,11,13) -51.71 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547661 -0.032465 -0.150928 2 17 0 -1.908413 -1.754799 0.328332 3 17 0 -2.036064 1.668736 -0.165703 4 15 0 1.142914 -1.493859 -0.175156 5 1 0 1.179362 -2.491423 -1.175881 6 15 0 1.005934 1.550414 0.162411 7 1 0 0.775208 2.316205 1.324583 8 6 0 2.688117 0.721673 0.505995 9 1 0 3.516548 1.404224 0.303200 10 1 0 2.700969 0.464329 1.570265 11 6 0 2.785843 -0.556073 -0.357015 12 1 0 2.902491 -0.301154 -1.415170 13 1 0 3.630408 -1.178018 -0.051272 14 1 0 1.281725 2.529029 -0.825800 15 1 0 1.327428 -2.213032 1.028661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246724 0.000000 3 Cl 2.260453 3.461352 0.000000 4 P 2.234794 3.103576 4.484194 0.000000 5 H 3.174840 3.512780 5.354096 1.413475 0.000000 6 P 2.239943 4.409692 3.061929 3.065993 4.261168 7 H 3.073006 4.976687 3.247063 4.111084 5.434054 8 C 3.386817 5.224229 4.864771 2.785714 3.927981 9 H 4.334524 6.277759 5.578650 3.776486 4.777676 10 H 3.709839 5.264345 5.186874 3.050988 4.311969 11 C 3.380664 4.893126 5.313865 1.900455 2.645166 12 H 3.684298 5.319556 5.461773 2.460953 2.797090 13 H 4.333415 5.581695 6.342398 2.510524 2.999567 14 H 3.219217 5.464447 3.490495 4.077528 5.033684 15 H 3.108418 3.342320 5.273301 1.414366 2.226978 6 7 8 9 10 6 P 0.000000 7 H 1.410785 0.000000 8 C 1.906463 2.621419 0.000000 9 H 2.518804 3.064291 1.092383 0.000000 10 H 2.456578 2.682976 1.095017 1.775958 0.000000 11 C 2.806273 3.888497 1.544983 2.193759 2.182391 12 H 3.084476 4.345359 2.187009 2.497634 3.088592 13 H 3.791816 4.717493 2.192552 2.608944 2.488080 14 H 1.417854 2.219460 2.649180 2.744861 3.466752 15 H 3.875213 4.572363 3.276759 4.289881 3.057485 11 12 13 14 15 11 C 0.000000 12 H 1.094661 0.000000 13 H 1.092513 1.777350 0.000000 14 H 3.464099 3.314238 4.456277 0.000000 15 H 2.606259 3.479714 2.746129 5.091980 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 0.547661 0.032465 -0.150928 2 17 0 1.908413 1.754799 0.328332 3 17 0 2.036064 -1.668736 -0.165703 4 15 0 -1.142914 1.493859 -0.175156 5 1 0 -1.179362 2.491423 -1.175881 6 15 0 -1.005934 -1.550414 0.162411 7 1 0 -0.775208 -2.316205 1.324583 8 6 0 -2.688117 -0.721673 0.505995 9 1 0 -3.516548 -1.404224 0.303200 10 1 0 -2.700969 -0.464329 1.570265 11 6 0 -2.785843 0.556073 -0.357015 12 1 0 -2.902491 0.301154 -1.415170 13 1 0 -3.630408 1.178018 -0.051272 14 1 0 -1.281725 -2.529029 -0.825800 15 1 0 -1.327428 2.213032 1.028661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407490 0.8305729 0.5199348 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9869808929 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718996 A.U. after 18 cycles NFock= 18 Conv=0.85D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.05147-100.74742-100.74667 -76.60071 -76.60049 Alpha occ. eigenvalues -- -35.68752 -31.04891 -31.04720 -31.01461 -10.20169 Alpha occ. eigenvalues -- -10.20113 -9.31319 -9.31265 -7.08236 -7.08186 Alpha occ. eigenvalues -- -7.07636 -7.07607 -7.07594 -7.07562 -6.58863 Alpha occ. eigenvalues -- -6.58788 -4.75092 -4.75035 -4.75026 -4.74972 Alpha occ. eigenvalues -- -4.74803 -4.74740 -4.04482 -2.63186 -2.62949 Alpha occ. eigenvalues -- -2.56857 -0.85363 -0.74977 -0.74617 -0.73332 Alpha occ. eigenvalues -- -0.69424 -0.63700 -0.52564 -0.52186 -0.48014 Alpha occ. eigenvalues -- -0.45294 -0.42927 -0.41249 -0.40613 -0.40169 Alpha occ. eigenvalues -- -0.35983 -0.31351 -0.30953 -0.30857 -0.27971 Alpha occ. eigenvalues -- -0.27492 -0.24659 -0.24269 -0.23204 -0.22761 Alpha occ. eigenvalues -- -0.21984 Alpha virt. eigenvalues -- -0.07693 -0.04164 -0.03218 0.00882 0.01976 Alpha virt. eigenvalues -- 0.02956 0.03883 0.04262 0.07650 0.09951 Alpha virt. eigenvalues -- 0.11291 0.11776 0.12542 0.13619 0.14330 Alpha virt. eigenvalues -- 0.17225 0.19099 0.19706 0.25223 0.27117 Alpha virt. eigenvalues -- 0.39936 0.42196 0.42721 0.43967 0.47423 Alpha virt. eigenvalues -- 0.48253 0.58297 0.60528 0.65093 0.66883 Alpha virt. eigenvalues -- 0.68458 0.69892 0.71628 0.72740 0.74817 Alpha virt. eigenvalues -- 0.75730 0.79258 0.83490 0.86856 0.89959 Alpha virt. eigenvalues -- 0.91694 0.94182 0.98316 0.99363 1.00636 Alpha virt. eigenvalues -- 1.01529 1.03627 1.04991 1.06318 1.09425 Alpha virt. eigenvalues -- 1.69810 1.79681 1.94397 3.06636 3.09980 Alpha virt. eigenvalues -- 3.12347 3.16663 3.17186 23.07325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.851591 0.132164 0.154641 -0.197251 -0.012029 -0.303364 2 Cl 0.132164 17.312798 -0.016637 -0.027170 -0.002101 -0.000083 3 Cl 0.154641 -0.016637 17.279775 0.005492 -0.000011 -0.018195 4 P -0.197251 -0.027170 0.005492 14.536292 0.246128 0.003086 5 H -0.012029 -0.002101 -0.000011 0.246128 0.770946 0.002065 6 P -0.303364 -0.000083 -0.018195 0.003086 0.002065 14.629475 7 H 0.006930 0.000078 -0.005028 0.002388 -0.000001 0.218375 8 C 0.027686 0.000022 0.001024 -0.102027 0.001193 0.087300 9 H -0.002246 0.000000 -0.000006 0.003817 -0.000021 -0.024926 10 H 0.002159 -0.000006 -0.000001 -0.002106 -0.000043 -0.033150 11 C 0.018521 0.000847 -0.000014 0.092336 -0.021123 -0.096786 12 H 0.000970 -0.000005 -0.000002 -0.031431 -0.001884 0.001036 13 H -0.002652 -0.000006 0.000000 -0.026675 -0.000116 0.003898 14 H -0.019210 -0.000034 -0.001123 0.000949 0.000007 0.262193 15 H -0.001053 -0.002505 -0.000020 0.221285 -0.042706 0.000167 7 8 9 10 11 12 1 Ni 0.006930 0.027686 -0.002246 0.002159 0.018521 0.000970 2 Cl 0.000078 0.000022 0.000000 -0.000006 0.000847 -0.000005 3 Cl -0.005028 0.001024 -0.000006 -0.000001 -0.000014 -0.000002 4 P 0.002388 -0.102027 0.003817 -0.002106 0.092336 -0.031431 5 H -0.000001 0.001193 -0.000021 -0.000043 -0.021123 -0.001884 6 P 0.218375 0.087300 -0.024926 -0.033150 -0.096786 0.001036 7 H 0.768021 -0.019631 0.000370 -0.002212 0.001181 -0.000034 8 C -0.019631 5.828322 0.363513 0.357006 0.233972 -0.035525 9 H 0.000370 0.363513 0.458176 -0.018921 -0.030321 -0.002911 10 H -0.002212 0.357006 -0.018921 0.471746 -0.035668 0.002783 11 C 0.001181 0.233972 -0.030321 -0.035668 5.828094 0.355877 12 H -0.000034 -0.035525 -0.002911 0.002783 0.355877 0.470441 13 H -0.000019 -0.031078 -0.000770 -0.002880 0.362693 -0.019329 14 H -0.042005 -0.026990 -0.002346 0.000888 0.000244 0.000412 15 H 0.000022 0.000107 -0.000028 0.001191 -0.026205 0.001116 13 14 15 1 Ni -0.002652 -0.019210 -0.001053 2 Cl -0.000006 -0.000034 -0.002505 3 Cl 0.000000 -0.001123 -0.000020 4 P -0.026675 0.000949 0.221285 5 H -0.000116 0.000007 -0.042706 6 P 0.003898 0.262193 0.000167 7 H -0.000019 -0.042005 0.000022 8 C -0.031078 -0.026990 0.000107 9 H -0.000770 -0.002346 -0.000028 10 H -0.002880 0.000888 0.001191 11 C 0.362693 0.000244 -0.026205 12 H -0.019329 0.000412 0.001116 13 H 0.463037 -0.000033 -0.001835 14 H -0.000033 0.772063 -0.000007 15 H -0.001835 -0.000007 0.787946 Mulliken charges: 1 1 Ni 0.343142 2 Cl -0.397362 3 Cl -0.399896 4 P 0.274887 5 H 0.059696 6 P 0.268908 7 H 0.071564 8 C -0.684894 9 H 0.256621 10 H 0.259214 11 C -0.683650 12 H 0.258486 13 H 0.255764 14 H 0.054993 15 H 0.062527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.343142 2 Cl -0.397362 3 Cl -0.399896 4 P 0.397110 6 P 0.395466 8 C -0.169059 11 C -0.169400 Electronic spatial extent (au): = 2075.5487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4101 Y= -0.2852 Z= -0.2493 Tot= 12.4159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0852 YY= -84.7941 ZZ= -80.6106 XY= -0.0447 XZ= -0.8510 YZ= -3.2360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5886 YY= -0.2974 ZZ= 3.8860 XY= -0.0447 XZ= -0.8510 YZ= -3.2360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5070 YYY= -1.9317 ZZZ= -2.7923 XYY= -32.4482 XXY= 1.5230 XXZ= -2.0253 XZZ= -0.6582 YZZ= 0.1030 YYZ= -2.0885 XYZ= -2.4758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1579.6251 YYYY= -1078.6410 ZZZZ= -175.8464 XXXY= 4.2342 XXXZ= -3.6716 YYYX= -1.3048 YYYZ= -8.9596 ZZZX= -2.5718 ZZZY= -3.8711 XXYY= -468.1198 XXZZ= -289.4997 YYZZ= -205.6158 XXYZ= -5.9085 YYXZ= -0.3572 ZZXY= -0.2225 N-N= 9.919869808929D+02 E-N=-9.544646151406D+03 KE= 3.164774408068D+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 0.000066670 0.000071529 0.003175974 2 17 0.000138743 -0.000054148 -0.000162073 3 17 -0.000236371 -0.000072483 -0.001576719 4 15 -0.000127954 -0.000027015 -0.001436813 5 1 -0.000065968 0.000063977 -0.000029315 6 15 0.000086211 0.000079213 -0.000009869 7 1 0.000086275 -0.000115844 -0.000010087 8 6 0.000002982 0.000013446 -0.000029520 9 1 0.000007729 -0.000018361 -0.000080101 10 1 0.000026383 0.000068765 -0.000000942 11 6 0.000002770 -0.000035126 0.000059693 12 1 -0.000061335 -0.000046665 -0.000048117 13 1 0.000064001 -0.000078878 0.000002914 14 1 0.000158408 0.000171869 0.000127726 15 1 -0.000148545 -0.000020281 0.000017249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175974 RMS 0.000576349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337893 RMS 0.000421506 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00506 0.01343 0.02895 0.03797 0.03936 Eigenvalues --- 0.04453 0.04772 0.04984 0.05142 0.05693 Eigenvalues --- 0.06275 0.06733 0.07287 0.07431 0.07570 Eigenvalues --- 0.08727 0.08916 0.09610 0.10990 0.11781 Eigenvalues --- 0.11822 0.12206 0.12732 0.13083 0.13134 Eigenvalues --- 0.15547 0.19015 0.19267 0.20431 0.21058 Eigenvalues --- 0.21265 0.21319 0.21481 0.22334 0.27403 Eigenvalues --- 0.34239 0.34280 0.34524 0.34539 RFO step: Lambda=-3.53133448D-04 EMin= 5.06424739D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01743775 RMS(Int)= 0.00037917 Iteration 2 RMS(Cart)= 0.00038361 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24569 -0.00007 0.00000 -0.00055 -0.00055 4.24514 R2 4.27164 0.00010 0.00000 0.00083 0.00083 4.27247 R3 4.22315 -0.00033 0.00000 -0.00241 -0.00241 4.22074 R4 4.23288 0.00025 0.00000 0.00063 0.00064 4.23352 R5 2.67108 -0.00003 0.00000 -0.00012 -0.00012 2.67096 R6 3.59134 -0.00005 0.00000 0.00048 0.00048 3.59182 R7 2.67276 0.00001 0.00000 0.00004 0.00004 2.67281 R8 2.66600 -0.00009 0.00000 -0.00041 -0.00041 2.66559 R9 3.60269 0.00007 0.00000 -0.00003 -0.00004 3.60265 R10 2.67936 0.00006 0.00000 0.00028 0.00028 2.67963 R11 2.06430 0.00001 0.00000 0.00003 0.00003 2.06433 R12 2.06928 -0.00002 0.00000 -0.00005 -0.00005 2.06923 R13 2.91959 0.00033 0.00000 0.00168 0.00167 2.92127 R14 2.06861 0.00003 0.00000 0.00008 0.00008 2.06869 R15 2.06455 0.00010 0.00000 0.00028 0.00028 2.06483 A1 1.75131 -0.00023 0.00000 0.00391 0.00383 1.75514 A2 1.52997 0.00003 0.00000 0.00269 0.00270 1.53266 A3 2.77058 0.00023 0.00000 0.00332 0.00329 2.77388 A4 1.49651 0.00079 0.00000 0.00980 0.00966 1.50617 A5 1.50970 0.00020 0.00000 0.00243 0.00239 1.51208 A6 2.08139 0.00005 0.00000 0.00088 0.00088 2.08227 A7 1.90956 -0.00006 0.00000 -0.00051 -0.00051 1.90905 A8 2.00641 -0.00016 0.00000 -0.00223 -0.00223 2.00418 A9 1.83197 0.00017 0.00000 0.00296 0.00296 1.83493 A10 1.81354 0.00002 0.00000 0.00038 0.00039 1.81393 A11 1.79218 0.00001 0.00000 -0.00139 -0.00140 1.79078 A12 1.96642 -0.00011 0.00000 0.00094 0.00094 1.96737 A13 1.90712 -0.00020 0.00000 -0.00343 -0.00344 1.90368 A14 2.12370 0.00038 0.00000 0.00250 0.00248 2.12618 A15 1.80473 0.00034 0.00000 0.00365 0.00365 1.80838 A16 1.80422 -0.00008 0.00000 -0.00028 -0.00028 1.80394 A17 1.82762 -0.00034 0.00000 -0.00313 -0.00312 1.82450 A18 1.94345 0.00000 0.00000 -0.00088 -0.00088 1.94257 A19 1.86260 0.00006 0.00000 0.00093 0.00094 1.86353 A20 1.89089 -0.00012 0.00000 -0.00083 -0.00085 1.89004 A21 1.89481 -0.00002 0.00000 0.00027 0.00026 1.89507 A22 1.94452 -0.00008 0.00000 -0.00132 -0.00131 1.94321 A23 1.92602 0.00018 0.00000 0.00197 0.00197 1.92799 A24 1.87545 0.00017 0.00000 0.00088 0.00086 1.87631 A25 1.87500 -0.00007 0.00000 -0.00093 -0.00092 1.87408 A26 1.93971 -0.00007 0.00000 -0.00004 -0.00003 1.93968 A27 1.93275 -0.00010 0.00000 -0.00012 -0.00011 1.93264 A28 1.94270 0.00004 0.00000 0.00028 0.00028 1.94298 A29 1.89728 0.00003 0.00000 -0.00011 -0.00012 1.89716 A30 3.28127 -0.00020 0.00000 0.00660 0.00653 3.28781 A31 3.15462 -0.00234 0.00000 -0.05354 -0.05355 3.10107 D1 1.15207 -0.00003 0.00000 0.00383 0.00383 1.15590 D2 -3.02378 0.00018 0.00000 0.00809 0.00809 -3.01569 D3 -1.01867 0.00005 0.00000 0.00465 0.00465 -1.01402 D4 -2.34642 0.00014 0.00000 0.00584 0.00584 -2.34058 D5 -0.23909 0.00035 0.00000 0.01009 0.01010 -0.22899 D6 1.76602 0.00023 0.00000 0.00665 0.00666 1.77268 D7 -0.86177 -0.00017 0.00000 -0.00226 -0.00226 -0.86403 D8 1.13382 0.00007 0.00000 0.00064 0.00063 1.13445 D9 -3.01768 -0.00030 0.00000 -0.00507 -0.00508 -3.02276 D10 1.01922 0.00146 0.00000 0.03761 0.03762 1.05684 D11 3.01481 0.00169 0.00000 0.04050 0.04052 3.05533 D12 -1.13669 0.00133 0.00000 0.03479 0.03480 -1.10188 D13 -2.15912 -0.00061 0.00000 -0.01391 -0.01391 -2.17303 D14 -0.16353 -0.00037 0.00000 -0.01101 -0.01102 -0.17455 D15 1.96816 -0.00074 0.00000 -0.01672 -0.01673 1.95143 D16 0.68914 -0.00024 0.00000 -0.00660 -0.00660 0.68254 D17 -1.39121 -0.00018 0.00000 -0.00644 -0.00643 -1.39764 D18 2.81850 -0.00013 0.00000 -0.00571 -0.00571 2.81280 D19 2.94214 -0.00010 0.00000 -0.00385 -0.00385 2.93829 D20 0.86179 -0.00004 0.00000 -0.00368 -0.00368 0.85811 D21 -1.21168 0.00001 0.00000 -0.00296 -0.00296 -1.21464 D22 -1.44959 -0.00002 0.00000 -0.00297 -0.00296 -1.45256 D23 2.75325 0.00004 0.00000 -0.00280 -0.00280 2.75045 D24 0.67977 0.00009 0.00000 -0.00207 -0.00207 0.67770 D25 2.77706 0.00004 0.00000 0.00701 0.00701 2.78407 D26 -1.44111 0.00005 0.00000 0.00741 0.00742 -1.43370 D27 0.63279 0.00022 0.00000 0.00980 0.00979 0.64259 D28 -1.40827 0.00000 0.00000 0.00844 0.00844 -1.39983 D29 0.65675 0.00001 0.00000 0.00884 0.00884 0.66559 D30 2.73066 0.00019 0.00000 0.01123 0.01122 2.74188 D31 0.47608 -0.00007 0.00000 0.00838 0.00837 0.48445 D32 2.54109 -0.00006 0.00000 0.00878 0.00877 2.54986 D33 -1.66819 0.00011 0.00000 0.01116 0.01115 -1.65703 D34 -0.80834 -0.00007 0.00000 -0.00302 -0.00302 -0.81136 D35 1.23462 -0.00011 0.00000 -0.00369 -0.00368 1.23093 D36 -2.93584 -0.00011 0.00000 -0.00372 -0.00372 -2.93956 D37 -2.95195 0.00006 0.00000 -0.00050 -0.00050 -2.95245 D38 -0.90899 0.00002 0.00000 -0.00116 -0.00116 -0.91016 D39 1.20373 0.00002 0.00000 -0.00120 -0.00120 1.20253 D40 1.22500 0.00002 0.00000 -0.00129 -0.00129 1.22371 D41 -3.01523 -0.00002 0.00000 -0.00195 -0.00196 -3.01719 D42 -0.90251 -0.00002 0.00000 -0.00199 -0.00199 -0.90450 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.122020 0.001800 NO RMS Displacement 0.017472 0.001200 NO Predicted change in Energy=-1.785885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.546926 -0.033038 -0.124304 2 17 0 -1.906672 -1.753908 0.361661 3 17 0 -2.042166 1.659496 -0.230273 4 15 0 1.141904 -1.493725 -0.177795 5 1 0 1.169322 -2.482901 -1.187010 6 15 0 1.007511 1.552212 0.174966 7 1 0 0.781719 2.324925 1.333258 8 6 0 2.689315 0.719913 0.511625 9 1 0 3.517619 1.402646 0.308842 10 1 0 2.705174 0.458203 1.574764 11 6 0 2.783623 -0.553362 -0.359917 12 1 0 2.895136 -0.291971 -1.417089 13 1 0 3.629985 -1.176954 -0.062078 14 1 0 1.284408 2.524936 -0.818945 15 1 0 1.334858 -2.222684 1.018818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246434 0.000000 3 Cl 2.260894 3.466998 0.000000 4 P 2.233520 3.106851 4.481501 0.000000 5 H 3.174379 3.520164 5.328081 1.413413 0.000000 6 P 2.240280 4.411094 3.078353 3.069239 4.261842 7 H 3.074049 4.980796 3.295717 4.122512 5.442167 8 C 3.382986 5.221626 4.880588 2.787467 3.931126 9 H 4.332359 6.276111 5.591764 3.777539 4.780120 10 H 3.701933 5.256822 5.219052 3.053735 4.316981 11 C 3.379173 4.894982 5.310535 1.900708 2.648239 12 H 3.685937 5.325277 5.440009 2.460464 2.798489 13 H 4.331166 5.582742 6.344055 2.510833 3.004302 14 H 3.221730 5.466748 3.487351 4.071979 5.022664 15 H 3.105219 3.340527 5.294888 1.414389 2.227284 6 7 8 9 10 6 P 0.000000 7 H 1.410570 0.000000 8 C 1.906443 2.624894 0.000000 9 H 2.518121 3.063524 1.092398 0.000000 10 H 2.457305 2.691219 1.094992 1.776119 0.000000 11 C 2.806085 3.893456 1.545868 2.193618 2.184584 12 H 3.082008 4.345007 2.187741 2.497609 3.090312 13 H 3.792348 4.724695 2.193650 2.608552 2.491639 14 H 1.418000 2.219162 2.646184 2.742019 3.466959 15 H 3.881892 4.591905 3.278822 4.290866 3.061698 11 12 13 14 15 11 C 0.000000 12 H 1.094703 0.000000 13 H 1.092659 1.777429 0.000000 14 H 3.454602 3.299573 4.447310 0.000000 15 H 2.605084 3.477896 2.743993 5.091151 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 0.546995 0.029268 -0.126167 2 17 0 1.908610 1.753481 0.342405 3 17 0 2.039126 -1.667464 -0.205477 4 15 0 -1.138661 1.492523 -0.204003 5 1 0 -1.160671 2.468791 -1.225841 6 15 0 -1.011670 -1.548925 0.188036 7 1 0 -0.791347 -2.307242 1.356849 8 6 0 -2.692893 -0.709039 0.508358 9 1 0 -3.521903 -1.392650 0.311498 10 1 0 -2.711789 -0.433751 1.568011 11 6 0 -2.781675 0.553194 -0.379670 12 1 0 -2.890170 0.278555 -1.433793 13 1 0 -3.627758 1.182226 -0.092676 14 1 0 -1.287211 -2.533700 -0.794317 15 1 0 -1.334146 2.237080 0.982554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2392665 0.8279392 0.5201480 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.5764129005 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000943 0.000426 0.000552 Ang= 0.13 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95752470 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000614850 0.000449590 0.001888776 2 17 0.000257020 0.000015076 0.000085547 3 17 0.000433757 -0.000268670 -0.001462684 4 15 0.000028894 0.000209045 -0.000397482 5 1 -0.000290709 0.000396765 -0.000098371 6 15 -0.000087111 -0.000350312 -0.000154879 7 1 0.000142638 0.000016014 0.000231066 8 6 -0.000029772 0.000000263 -0.000146445 9 1 0.000017585 -0.000010541 -0.000027113 10 1 0.000026452 -0.000112874 -0.000072906 11 6 -0.000020983 0.000013471 -0.000008668 12 1 0.000026647 0.000071160 0.000013273 13 1 -0.000028301 0.000033395 0.000028681 14 1 -0.000070724 0.000012580 0.000142351 15 1 0.000209460 -0.000474960 -0.000021145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888776 RMS 0.000412322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833886 RMS 0.000381918 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.35D-04 DEPred=-1.79D-04 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 5.0454D-01 2.8884D-01 Trust test= 1.87D+00 RLast= 9.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.00540 0.01573 0.02937 0.03821 Eigenvalues --- 0.04527 0.04689 0.05006 0.05519 0.05698 Eigenvalues --- 0.06345 0.06837 0.07412 0.07551 0.07690 Eigenvalues --- 0.08712 0.09040 0.09625 0.10887 0.11774 Eigenvalues --- 0.12048 0.12212 0.12763 0.13064 0.14086 Eigenvalues --- 0.18770 0.19057 0.19341 0.20545 0.21093 Eigenvalues --- 0.21297 0.21400 0.21966 0.23696 0.27829 Eigenvalues --- 0.34242 0.34280 0.34539 0.34587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.27108359D-04. DidBck=F Rises=F RFO-DIIS coefs: 8.00435 -7.00435 Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.08662436 RMS(Int)= 0.01156419 Iteration 2 RMS(Cart)= 0.01758992 RMS(Int)= 0.00059053 Iteration 3 RMS(Cart)= 0.00035333 RMS(Int)= 0.00050738 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00050738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24514 -0.00014 -0.00147 -0.00345 -0.00492 4.24023 R2 4.27247 -0.00043 0.00223 -0.01120 -0.00896 4.26351 R3 4.22074 -0.00018 -0.00644 -0.00231 -0.00853 4.21222 R4 4.23352 -0.00022 0.00171 -0.00789 -0.00614 4.22737 R5 2.67096 -0.00021 -0.00032 -0.00304 -0.00335 2.66761 R6 3.59182 -0.00007 0.00128 0.00058 0.00188 3.59370 R7 2.67281 0.00026 0.00012 0.00371 0.00383 2.67664 R8 2.66559 0.00018 -0.00108 0.00254 0.00146 2.66705 R9 3.60265 0.00001 -0.00010 -0.00148 -0.00179 3.60087 R10 2.67963 -0.00011 0.00074 -0.00160 -0.00086 2.67877 R11 2.06433 0.00001 0.00008 0.00012 0.00020 2.06453 R12 2.06923 -0.00005 -0.00013 -0.00040 -0.00053 2.06870 R13 2.92127 -0.00004 0.00448 -0.00032 0.00398 2.92525 R14 2.06869 0.00001 0.00021 0.00008 0.00029 2.06898 R15 2.06483 -0.00004 0.00074 -0.00034 0.00040 2.06523 A1 1.75514 0.00029 0.01027 0.01923 0.02763 1.78277 A2 1.53266 0.00007 0.00722 0.00985 0.01736 1.55003 A3 2.77388 -0.00015 0.00881 0.00060 0.00826 2.78214 A4 1.50617 0.00030 0.02585 0.01804 0.04049 1.54666 A5 1.51208 0.00000 0.00639 0.00237 0.00766 1.51974 A6 2.08227 -0.00043 0.00235 -0.01703 -0.01469 2.06757 A7 1.90905 -0.00006 -0.00137 -0.00288 -0.00428 1.90477 A8 2.00418 0.00043 -0.00597 0.01837 0.01246 2.01664 A9 1.83493 0.00030 0.00792 0.00650 0.01449 1.84942 A10 1.81393 -0.00003 0.00103 -0.00057 0.00051 1.81445 A11 1.79078 -0.00019 -0.00374 -0.00331 -0.00710 1.78368 A12 1.96737 -0.00010 0.00253 0.00563 0.00836 1.97573 A13 1.90368 0.00006 -0.00921 -0.00626 -0.01593 1.88775 A14 2.12618 0.00016 0.00665 -0.00042 0.00593 2.13210 A15 1.80838 0.00021 0.00978 0.00775 0.01775 1.82613 A16 1.80394 0.00000 -0.00075 0.00056 -0.00021 1.80373 A17 1.82450 -0.00033 -0.00835 -0.00621 -0.01438 1.81013 A18 1.94257 0.00003 -0.00235 -0.00013 -0.00231 1.94026 A19 1.86353 0.00018 0.00251 0.00498 0.00764 1.87117 A20 1.89004 -0.00024 -0.00228 -0.00654 -0.00948 1.88056 A21 1.89507 -0.00002 0.00071 0.00242 0.00304 1.89811 A22 1.94321 -0.00006 -0.00350 -0.00098 -0.00427 1.93894 A23 1.92799 0.00013 0.00527 0.00051 0.00588 1.93387 A24 1.87631 0.00009 0.00231 -0.00402 -0.00234 1.87397 A25 1.87408 0.00008 -0.00248 0.00349 0.00114 1.87522 A26 1.93968 -0.00007 -0.00009 0.00063 0.00079 1.94047 A27 1.93264 -0.00019 -0.00030 -0.00138 -0.00148 1.93116 A28 1.94298 0.00006 0.00076 -0.00011 0.00080 1.94378 A29 1.89716 0.00003 -0.00031 0.00147 0.00106 1.89822 A30 3.28781 0.00035 0.01749 0.02909 0.04499 3.33279 A31 3.10107 -0.00183 -0.14335 -0.14052 -0.28421 2.81686 D1 1.15590 0.00025 0.01025 0.02645 0.03679 1.19269 D2 -3.01569 0.00029 0.02165 0.02013 0.04197 -2.97373 D3 -1.01402 0.00027 0.01244 0.02507 0.03761 -0.97641 D4 -2.34058 0.00007 0.01564 0.02375 0.03936 -2.30122 D5 -0.22899 0.00011 0.02704 0.01743 0.04454 -0.18445 D6 1.77268 0.00009 0.01783 0.02237 0.04018 1.81286 D7 -0.86403 -0.00014 -0.00606 -0.00177 -0.00798 -0.87201 D8 1.13445 0.00010 0.00169 0.00707 0.00859 1.14304 D9 -3.02276 -0.00019 -0.01360 -0.00799 -0.02191 -3.04466 D10 1.05684 0.00139 0.10071 0.10429 0.20529 1.26214 D11 3.05533 0.00163 0.10846 0.11313 0.22187 -3.00599 D12 -1.10188 0.00135 0.09317 0.09807 0.19137 -0.91051 D13 -2.17303 -0.00045 -0.03725 -0.03614 -0.07341 -2.24644 D14 -0.17455 -0.00021 -0.02950 -0.02730 -0.05684 -0.23139 D15 1.95143 -0.00049 -0.04479 -0.04236 -0.08733 1.86409 D16 0.68254 0.00009 -0.01767 -0.00115 -0.01875 0.66379 D17 -1.39764 0.00022 -0.01722 0.00076 -0.01637 -1.41401 D18 2.81280 0.00018 -0.01528 -0.00352 -0.01881 2.79399 D19 2.93829 -0.00028 -0.01030 -0.01965 -0.02991 2.90838 D20 0.85811 -0.00015 -0.00985 -0.01774 -0.02752 0.83059 D21 -1.21464 -0.00019 -0.00791 -0.02202 -0.02996 -1.24460 D22 -1.45256 -0.00028 -0.00794 -0.01934 -0.02724 -1.47980 D23 2.75045 -0.00015 -0.00749 -0.01743 -0.02486 2.72559 D24 0.67770 -0.00019 -0.00555 -0.02171 -0.02730 0.65040 D25 2.78407 0.00000 0.01878 0.02873 0.04752 2.83159 D26 -1.43370 0.00010 0.01985 0.03460 0.05455 -1.37915 D27 0.64259 0.00022 0.02622 0.03446 0.06059 0.70318 D28 -1.39983 0.00003 0.02259 0.03646 0.05901 -1.34082 D29 0.66559 0.00013 0.02367 0.04233 0.06604 0.73163 D30 2.74188 0.00025 0.03004 0.04218 0.07208 2.81396 D31 0.48445 -0.00001 0.02241 0.03768 0.05995 0.54439 D32 2.54986 0.00010 0.02349 0.04355 0.06698 2.61685 D33 -1.65703 0.00021 0.02986 0.04341 0.07302 -1.58401 D34 -0.81136 -0.00015 -0.00808 -0.02104 -0.02897 -0.84032 D35 1.23093 -0.00011 -0.00986 -0.01997 -0.02977 1.20116 D36 -2.93956 -0.00016 -0.00995 -0.01912 -0.02890 -2.96846 D37 -2.95245 0.00001 -0.00133 -0.01583 -0.01710 -2.96955 D38 -0.91016 0.00006 -0.00312 -0.01476 -0.01791 -0.92806 D39 1.20253 0.00001 -0.00320 -0.01391 -0.01703 1.18550 D40 1.22371 -0.00001 -0.00345 -0.01858 -0.02206 1.20164 D41 -3.01719 0.00003 -0.00524 -0.01751 -0.02287 -3.04006 D42 -0.90450 -0.00001 -0.00533 -0.01666 -0.02200 -0.92650 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.670946 0.001800 NO RMS Displacement 0.099719 0.001200 NO Predicted change in Energy=-1.403973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544010 -0.031011 0.014011 2 17 0 -1.898279 -1.736431 0.554644 3 17 0 -2.014774 1.571446 -0.585323 4 15 0 1.133106 -1.486039 -0.182594 5 1 0 1.096811 -2.414989 -1.244884 6 15 0 1.013485 1.558848 0.239527 7 1 0 0.815095 2.374616 1.374009 8 6 0 2.690687 0.707957 0.545954 9 1 0 3.520847 1.391976 0.354855 10 1 0 2.715234 0.410265 1.599125 11 6 0 2.766524 -0.531920 -0.377725 12 1 0 2.845641 -0.227764 -1.426504 13 1 0 3.624055 -1.162057 -0.128862 14 1 0 1.293381 2.492364 -0.789861 15 1 0 1.387006 -2.283475 0.960150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.243832 0.000000 3 Cl 2.256151 3.500735 0.000000 4 P 2.229009 3.129778 4.406763 0.000000 5 H 3.156020 3.559397 5.099868 1.411639 0.000000 6 P 2.237030 4.408688 3.138613 3.076334 4.242853 7 H 3.079579 4.993442 3.534433 4.174782 5.466103 8 C 3.360403 5.199395 4.915970 2.787554 3.937046 9 H 4.320201 6.260493 5.617762 3.777979 4.788329 10 H 3.651025 5.194588 5.337896 3.045262 4.323163 11 C 3.371054 4.907192 5.227624 1.901702 2.661926 12 H 3.688297 5.357779 5.250560 2.462386 2.806304 13 H 4.321163 5.594037 6.283056 2.512504 3.033530 14 H 3.223296 5.465994 3.440031 4.027673 4.932322 15 H 3.114096 3.355113 5.368520 1.416415 2.227932 6 7 8 9 10 6 P 0.000000 7 H 1.411342 0.000000 8 C 1.905497 2.642210 0.000000 9 H 2.515554 3.053744 1.092505 0.000000 10 H 2.462458 2.742241 1.094711 1.777914 0.000000 11 C 2.797402 3.914665 1.547976 2.192499 2.190498 12 H 3.053594 4.328785 2.188647 2.500540 3.094918 13 H 3.788682 4.759930 2.196248 2.601484 2.506809 14 H 1.417544 2.219224 2.630775 2.735477 3.473335 15 H 3.927119 4.711281 3.289347 4.292854 3.070621 11 12 13 14 15 11 C 0.000000 12 H 1.094855 0.000000 13 H 1.092870 1.778399 0.000000 14 H 3.389145 3.195923 4.384490 0.000000 15 H 2.600177 3.471265 2.729087 5.087233 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 0.548846 0.004169 0.002772 2 17 0 1.949435 1.706596 0.420952 3 17 0 1.975764 -1.691809 -0.418867 4 15 0 -1.073567 1.489016 -0.359834 5 1 0 -0.984708 2.317857 -1.499067 6 15 0 -1.066008 -1.508345 0.332699 7 1 0 -0.917937 -2.225619 1.539132 8 6 0 -2.719001 -0.580039 0.524484 9 1 0 -3.568026 -1.251336 0.375879 10 1 0 -2.754192 -0.188955 1.546349 11 6 0 -2.734340 0.574298 -0.506779 12 1 0 -2.803040 0.180503 -1.526050 13 1 0 -3.574674 1.251360 -0.334182 14 1 0 -1.357134 -2.520480 -0.616122 15 1 0 -1.322693 2.392955 0.701798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279144 0.8181380 0.5285972 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.4846768091 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.02D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.006438 0.002072 0.013854 Ang= 1.77 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95872000 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002977088 0.001929265 -0.005484519 2 17 0.000590782 0.000422117 0.001067377 3 17 0.001316559 -0.001144016 0.000462562 4 15 0.000815067 0.000895686 0.004680535 5 1 -0.000964342 0.000720939 -0.000561223 6 15 0.000160465 -0.001475435 0.000692434 7 1 0.000562588 0.000310058 0.000735784 8 6 0.000276465 0.000725528 -0.000776923 9 1 0.000071027 0.000026488 0.000262936 10 1 -0.000032966 -0.000373762 -0.000155198 11 6 0.000148343 0.000048479 -0.000405025 12 1 0.000188354 0.000250395 0.000175286 13 1 -0.000266831 0.000198401 0.000024215 14 1 -0.000827851 -0.000327381 -0.000010469 15 1 0.000939427 -0.002206761 -0.000707772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005484519 RMS 0.001376654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194873 RMS 0.000684303 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.20D-03 DEPred=-1.40D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 5.0454D-01 1.6103D+00 Trust test= 8.51D-01 RLast= 5.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00473 0.00585 0.01629 0.02989 0.03851 Eigenvalues --- 0.04549 0.04652 0.05011 0.05609 0.05773 Eigenvalues --- 0.06359 0.06867 0.07379 0.07461 0.07901 Eigenvalues --- 0.08639 0.08931 0.09604 0.10852 0.11716 Eigenvalues --- 0.12024 0.12213 0.12791 0.13079 0.14863 Eigenvalues --- 0.18883 0.18991 0.19325 0.20575 0.21096 Eigenvalues --- 0.21316 0.21399 0.22110 0.23908 0.27904 Eigenvalues --- 0.34242 0.34281 0.34539 0.34602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.05263198D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19304 -3.29983 3.10679 Iteration 1 RMS(Cart)= 0.02771618 RMS(Int)= 0.00103033 Iteration 2 RMS(Cart)= 0.00092137 RMS(Int)= 0.00051398 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00051398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24023 -0.00042 0.00076 -0.00234 -0.00158 4.23865 R2 4.26351 -0.00179 -0.00432 -0.00326 -0.00758 4.25592 R3 4.21222 0.00074 0.00583 0.00124 0.00692 4.21913 R4 4.22737 -0.00051 -0.00317 0.00735 0.00410 4.23147 R5 2.66761 -0.00003 -0.00028 0.00264 0.00236 2.66997 R6 3.59370 0.00045 -0.00112 0.00304 0.00197 3.59566 R7 2.67664 0.00085 0.00060 0.00095 0.00156 2.67819 R8 2.66705 0.00069 0.00154 -0.00032 0.00122 2.66827 R9 3.60087 -0.00017 -0.00023 0.00067 0.00057 3.60144 R10 2.67877 -0.00036 -0.00102 0.00060 -0.00042 2.67835 R11 2.06453 0.00003 -0.00005 0.00007 0.00002 2.06455 R12 2.06870 -0.00006 0.00004 0.00007 0.00012 2.06882 R13 2.92525 -0.00049 -0.00443 0.00342 -0.00087 2.92438 R14 2.06898 -0.00009 -0.00019 -0.00010 -0.00029 2.06868 R15 2.06523 -0.00032 -0.00078 0.00022 -0.00055 2.06467 A1 1.78277 0.00050 -0.00658 -0.00390 -0.00850 1.77427 A2 1.55003 -0.00002 -0.00503 -0.00318 -0.00850 1.54153 A3 2.78214 -0.00167 -0.00864 -0.00398 -0.01167 2.77047 A4 1.54666 0.00042 -0.02219 0.01428 -0.00438 1.54227 A5 1.51974 -0.00063 -0.00594 0.00049 -0.00442 1.51532 A6 2.06757 -0.00185 -0.00556 -0.01005 -0.01557 2.05200 A7 1.90477 -0.00007 0.00077 0.00032 0.00099 1.90576 A8 2.01664 0.00219 0.00933 0.01065 0.01991 2.03655 A9 1.84942 0.00061 -0.00640 0.00025 -0.00639 1.84303 A10 1.81445 -0.00050 -0.00110 -0.00573 -0.00673 1.80772 A11 1.78368 -0.00027 0.00297 0.00615 0.00901 1.79269 A12 1.97573 0.00037 -0.00132 0.00485 0.00341 1.97913 A13 1.88775 0.00101 0.00762 0.00224 0.01004 1.89779 A14 2.13210 -0.00101 -0.00657 -0.00368 -0.00991 2.12219 A15 1.82613 -0.00065 -0.00793 -0.00051 -0.00859 1.81754 A16 1.80373 0.00026 0.00083 -0.00026 0.00056 1.80430 A17 1.81013 -0.00004 0.00692 -0.00293 0.00390 1.81403 A18 1.94026 0.00017 0.00228 0.00044 0.00260 1.94286 A19 1.87117 0.00031 -0.00144 -0.00230 -0.00384 1.86734 A20 1.88056 -0.00056 0.00081 0.00194 0.00319 1.88374 A21 1.89811 -0.00009 -0.00023 -0.00143 -0.00161 1.89650 A22 1.93894 0.00026 0.00324 0.00079 0.00389 1.94283 A23 1.93387 -0.00009 -0.00498 0.00049 -0.00454 1.92933 A24 1.87397 -0.00003 -0.00313 0.00412 0.00153 1.87551 A25 1.87522 0.00032 0.00309 -0.00256 0.00041 1.87563 A26 1.94047 -0.00011 0.00025 -0.00078 -0.00075 1.93973 A27 1.93116 -0.00033 0.00007 -0.00101 -0.00113 1.93003 A28 1.94378 0.00014 -0.00073 0.00107 0.00023 1.94401 A29 1.89822 0.00002 0.00056 -0.00094 -0.00030 1.89793 A30 3.33279 0.00049 -0.01161 -0.00708 -0.01699 3.31580 A31 2.81686 0.00092 0.11151 -0.02338 0.08829 2.90514 D1 1.19269 0.00109 -0.00479 0.00819 0.00318 1.19587 D2 -2.97373 0.00050 -0.01702 0.00141 -0.01580 -2.98953 D3 -0.97641 0.00144 -0.00717 0.01575 0.00857 -0.96785 D4 -2.30122 -0.00048 -0.01055 0.00468 -0.00596 -2.30718 D5 -0.18445 -0.00107 -0.02278 -0.00210 -0.02494 -0.20939 D6 1.81286 -0.00014 -0.01293 0.01224 -0.00057 1.81229 D7 -0.87201 -0.00003 0.00549 -0.00239 0.00329 -0.86872 D8 1.14304 0.00003 -0.00030 0.00114 0.00105 1.14409 D9 -3.04466 0.00015 0.01156 -0.00362 0.00825 -3.03641 D10 1.26214 0.00017 -0.07725 0.02293 -0.05472 1.20742 D11 -3.00599 0.00023 -0.08305 0.02647 -0.05696 -3.06295 D12 -0.91051 0.00035 -0.07119 0.02170 -0.04976 -0.96027 D13 -2.24644 0.00077 0.02906 0.00319 0.03234 -2.21410 D14 -0.23139 0.00083 0.02326 0.00673 0.03011 -0.20129 D15 1.86409 0.00095 0.03512 0.00196 0.03731 1.90140 D16 0.66379 0.00122 0.01689 -0.00399 0.01283 0.67662 D17 -1.41401 0.00146 0.01682 -0.00363 0.01313 -1.40088 D18 2.79399 0.00131 0.01410 -0.00046 0.01366 2.80765 D19 2.90838 -0.00071 0.00619 -0.01606 -0.00995 2.89844 D20 0.83059 -0.00046 0.00612 -0.01571 -0.00965 0.82093 D21 -1.24460 -0.00062 0.00340 -0.01253 -0.00912 -1.25372 D22 -1.47980 -0.00115 0.00395 -0.01992 -0.01602 -1.49582 D23 2.72559 -0.00091 0.00389 -0.01956 -0.01573 2.70986 D24 0.65040 -0.00106 0.00117 -0.01639 -0.01519 0.63520 D25 2.83159 -0.00036 -0.01262 -0.00958 -0.02223 2.80935 D26 -1.37915 -0.00018 -0.01251 -0.01247 -0.02507 -1.40422 D27 0.70318 -0.00042 -0.01873 -0.01210 -0.03080 0.67238 D28 -1.34082 0.00023 -0.01483 -0.00308 -0.01791 -1.35873 D29 0.73163 0.00041 -0.01472 -0.00598 -0.02074 0.71089 D30 2.81396 0.00017 -0.02095 -0.00561 -0.02647 2.78749 D31 0.54439 0.00027 -0.01444 -0.00457 -0.01887 0.52553 D32 2.61685 0.00045 -0.01433 -0.00747 -0.02171 2.59514 D33 -1.58401 0.00022 -0.02055 -0.00710 -0.02743 -1.61144 D34 -0.84032 -0.00012 0.00378 0.00940 0.01306 -0.82727 D35 1.20116 0.00006 0.00570 0.00817 0.01382 1.21498 D36 -2.96846 -0.00005 0.00597 0.00701 0.01283 -2.95563 D37 -2.96955 -0.00012 -0.00176 0.00709 0.00529 -2.96425 D38 -0.92806 0.00006 0.00016 0.00587 0.00606 -0.92200 D39 1.18550 -0.00005 0.00043 0.00470 0.00506 1.19056 D40 1.20164 -0.00012 -0.00025 0.00804 0.00780 1.20944 D41 -3.04006 0.00006 0.00167 0.00681 0.00857 -3.03149 D42 -0.92650 -0.00006 0.00193 0.00565 0.00758 -0.91892 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.167757 0.001800 NO RMS Displacement 0.027551 0.001200 NO Predicted change in Energy=-4.070890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547944 -0.029488 -0.033595 2 17 0 -1.899250 -1.738777 0.498693 3 17 0 -2.033917 1.598297 -0.496549 4 15 0 1.136128 -1.488996 -0.169774 5 1 0 1.107770 -2.423234 -1.229324 6 15 0 1.011804 1.556209 0.224776 7 1 0 0.811713 2.358254 1.369505 8 6 0 2.694061 0.715567 0.533647 9 1 0 3.522345 1.399883 0.335540 10 1 0 2.720108 0.430709 1.590389 11 6 0 2.772632 -0.538954 -0.369025 12 1 0 2.859261 -0.250903 -1.421589 13 1 0 3.627193 -1.166575 -0.105319 14 1 0 1.284975 2.502129 -0.794738 15 1 0 1.377931 -2.290332 0.973885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.242995 0.000000 3 Cl 2.252138 3.484925 0.000000 4 P 2.232668 3.118133 4.437042 0.000000 5 H 3.146614 3.535066 5.155566 1.412887 0.000000 6 P 2.239197 4.405246 3.130255 3.073174 4.237875 7 H 3.085234 4.989318 3.486732 4.156436 5.450155 8 C 3.374532 5.208026 4.918769 2.789634 3.934013 9 H 4.329737 6.266698 5.621725 3.780873 4.784893 10 H 3.678216 5.218902 5.321590 3.048350 4.323819 11 C 3.376136 4.900917 5.261845 1.902742 2.657516 12 H 3.685729 5.342722 5.312102 2.463555 2.797089 13 H 4.327804 5.588723 6.312348 2.512672 3.031514 14 H 3.216833 5.458711 3.452661 4.042501 4.947673 15 H 3.136149 3.357073 5.378133 1.417238 2.223686 6 7 8 9 10 6 P 0.000000 7 H 1.411990 0.000000 8 C 1.905799 2.634448 0.000000 9 H 2.517841 3.055338 1.092515 0.000000 10 H 2.459665 2.721432 1.094773 1.776943 0.000000 11 C 2.800504 3.906597 1.547518 2.194896 2.186849 12 H 3.064192 4.334785 2.187305 2.500456 3.091273 13 H 3.789826 4.746204 2.195785 2.606157 2.499910 14 H 1.417320 2.220051 2.634755 2.738303 3.469758 15 H 3.935872 4.699624 3.310806 4.315516 3.096059 11 12 13 14 15 11 C 0.000000 12 H 1.094701 0.000000 13 H 1.092577 1.777847 0.000000 14 H 3.412117 3.232724 4.406889 0.000000 15 H 2.610732 3.477341 2.736182 5.109241 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 0.550248 0.010239 -0.038537 2 17 0 1.926330 1.725907 0.401813 3 17 0 2.010707 -1.674171 -0.357828 4 15 0 -1.100397 1.489058 -0.309232 5 1 0 -1.032708 2.346784 -1.429934 6 15 0 -1.046573 -1.523255 0.296968 7 1 0 -0.884776 -2.247636 1.498138 8 6 0 -2.716613 -0.630842 0.512915 9 1 0 -3.554987 -1.311117 0.345752 10 1 0 -2.756719 -0.272880 1.546734 11 6 0 -2.752149 0.559290 -0.475586 12 1 0 -2.824820 0.200612 -1.507302 13 1 0 -3.598372 1.220101 -0.273204 14 1 0 -1.319947 -2.532193 -0.660167 15 1 0 -1.347131 2.372358 0.771262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343992 0.8195453 0.5252565 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.4235237851 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001950 -0.000040 -0.006268 Ang= -0.75 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95879033 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000772138 0.000810300 -0.000616790 2 17 -0.000017929 -0.000030671 0.000712616 3 17 0.001088863 -0.000411633 -0.000906525 4 15 0.000591382 0.000199255 0.001843627 5 1 -0.000399799 0.000867370 -0.000426992 6 15 -0.000100598 -0.000706202 0.000130477 7 1 0.000099854 0.000070265 0.000233269 8 6 -0.000279626 -0.000155445 -0.000088659 9 1 -0.000099902 -0.000024919 -0.000045363 10 1 -0.000017094 -0.000173577 -0.000004850 11 6 -0.000015127 0.000063342 -0.000323630 12 1 -0.000021081 -0.000032372 -0.000017868 13 1 -0.000031500 0.000150562 0.000090692 14 1 -0.000406886 0.000118687 0.000051149 15 1 0.000381580 -0.000744960 -0.000631153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843627 RMS 0.000502757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264699 RMS 0.000412482 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.03D-05 DEPred=-4.07D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.4853D-01 5.2219D-01 Trust test= 1.73D+00 RLast= 1.74D-01 DXMaxT set to 5.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00525 0.01572 0.02349 0.03848 Eigenvalues --- 0.03908 0.04593 0.04801 0.05028 0.05711 Eigenvalues --- 0.06216 0.06594 0.07198 0.07396 0.07497 Eigenvalues --- 0.08734 0.08896 0.09625 0.10823 0.11467 Eigenvalues --- 0.11755 0.12268 0.12308 0.12932 0.13143 Eigenvalues --- 0.17641 0.19070 0.19413 0.20424 0.21082 Eigenvalues --- 0.21387 0.21391 0.21582 0.23384 0.27602 Eigenvalues --- 0.34243 0.34280 0.34541 0.34546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.02138496D-04. DidBck=T Rises=F En-DIIS coefs: 0.55685 0.44315 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13570802 RMS(Int)= 0.05480173 Iteration 2 RMS(Cart)= 0.08362366 RMS(Int)= 0.01053488 Iteration 3 RMS(Cart)= 0.01340849 RMS(Int)= 0.00418756 Iteration 4 RMS(Cart)= 0.00019431 RMS(Int)= 0.00418437 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00418437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23865 0.00021 0.00070 -0.02528 -0.02458 4.21406 R2 4.25592 -0.00083 0.00336 -0.11146 -0.10810 4.14782 R3 4.21913 0.00005 -0.00306 0.03044 0.02968 4.24881 R4 4.23147 -0.00074 -0.00181 0.00391 0.00000 4.23147 R5 2.66997 -0.00025 -0.00105 0.00764 0.00660 2.67657 R6 3.59566 -0.00032 -0.00087 0.02140 0.02315 3.61881 R7 2.67819 -0.00002 -0.00069 0.02435 0.02366 2.70185 R8 2.66827 0.00022 -0.00054 0.01581 0.01526 2.68354 R9 3.60144 -0.00016 -0.00025 -0.00603 -0.00894 3.59250 R10 2.67835 -0.00004 0.00019 -0.00494 -0.00476 2.67359 R11 2.06455 -0.00008 -0.00001 0.00014 0.00014 2.06469 R12 2.06882 0.00003 -0.00005 -0.00039 -0.00044 2.06838 R13 2.92438 -0.00024 0.00038 0.00965 0.00974 2.93413 R14 2.06868 0.00002 0.00013 -0.00119 -0.00106 2.06762 R15 2.06467 -0.00009 0.00025 -0.00309 -0.00285 2.06182 A1 1.77427 0.00085 0.00377 0.04201 0.04770 1.82197 A2 1.54153 0.00009 0.00376 -0.00041 0.00189 1.54342 A3 2.77047 -0.00067 0.00517 -0.08023 -0.07341 2.69706 A4 1.54227 -0.00024 0.00194 0.12481 0.12826 1.67053 A5 1.51532 -0.00018 0.00196 -0.00922 -0.00226 1.51306 A6 2.05200 -0.00091 0.00690 -0.22239 -0.21477 1.83723 A7 1.90576 -0.00002 -0.00044 -0.01129 -0.01906 1.88670 A8 2.03655 0.00101 -0.00882 0.25290 0.24056 2.27711 A9 1.84303 0.00020 0.00283 -0.00503 -0.01718 1.82585 A10 1.80772 -0.00001 0.00298 -0.05618 -0.04043 1.76729 A11 1.79269 -0.00025 -0.00399 0.05691 0.03138 1.82407 A12 1.97913 -0.00010 -0.00151 0.06596 0.06522 2.04435 A13 1.89779 0.00023 -0.00445 0.02114 0.01428 1.91207 A14 2.12219 -0.00015 0.00439 -0.06814 -0.06408 2.05811 A15 1.81754 0.00018 0.00381 0.00247 0.00452 1.82206 A16 1.80430 0.00003 -0.00025 0.00222 0.00285 1.80715 A17 1.81403 -0.00015 -0.00173 -0.02172 -0.02396 1.79007 A18 1.94286 -0.00009 -0.00115 0.01015 0.00798 1.95084 A19 1.86734 0.00027 0.00170 -0.00143 0.00096 1.86830 A20 1.88374 -0.00023 -0.00141 -0.01213 -0.01324 1.87051 A21 1.89650 0.00001 0.00072 0.00008 0.00086 1.89736 A22 1.94283 -0.00006 -0.00172 0.01481 0.01386 1.95669 A23 1.92933 0.00011 0.00201 -0.01231 -0.01126 1.91807 A24 1.87551 -0.00014 -0.00068 -0.00068 0.00267 1.87818 A25 1.87563 0.00013 -0.00018 0.00378 0.00335 1.87898 A26 1.93973 -0.00001 0.00033 -0.00076 -0.00259 1.93714 A27 1.93003 -0.00009 0.00050 -0.01060 -0.01060 1.91943 A28 1.94401 0.00011 -0.00010 0.00509 0.00327 1.94727 A29 1.89793 0.00000 0.00013 0.00292 0.00369 1.90162 A30 3.31580 0.00094 0.00753 0.04160 0.04959 3.36539 A31 2.90514 -0.00090 -0.03912 -0.41972 -0.46165 2.44349 D1 1.19587 0.00078 -0.00141 0.21283 0.20067 1.39655 D2 -2.98953 0.00038 0.00700 0.03989 0.04662 -2.94291 D3 -0.96785 0.00068 -0.00380 0.26412 0.27133 -0.69652 D4 -2.30718 0.00011 0.00264 0.13260 0.12564 -2.18154 D5 -0.20939 -0.00029 0.01105 -0.04034 -0.02842 -0.23781 D6 1.81229 0.00001 0.00025 0.18389 0.19630 2.00858 D7 -0.86872 -0.00004 -0.00146 0.00333 0.00159 -0.86713 D8 1.14409 0.00028 -0.00047 0.05815 0.05850 1.20259 D9 -3.03641 0.00016 -0.00366 -0.00434 -0.00722 -3.04363 D10 1.20742 0.00095 0.02425 0.38614 0.40853 1.61595 D11 -3.06295 0.00126 0.02524 0.44096 0.46545 -2.59750 D12 -0.96027 0.00115 0.02205 0.37848 0.39972 -0.56055 D13 -2.21410 -0.00025 -0.01433 -0.02294 -0.03765 -2.25175 D14 -0.20129 0.00006 -0.01334 0.03188 0.01926 -0.18203 D15 1.90140 -0.00005 -0.01653 -0.03061 -0.04647 1.85493 D16 0.67662 0.00049 -0.00569 0.04206 0.03591 0.71253 D17 -1.40088 0.00060 -0.00582 0.05288 0.04517 -1.35572 D18 2.80765 0.00053 -0.00605 0.04744 0.04010 2.84775 D19 2.89844 -0.00051 0.00441 -0.24061 -0.23451 2.66393 D20 0.82093 -0.00040 0.00428 -0.22979 -0.22525 0.59568 D21 -1.25372 -0.00047 0.00404 -0.23523 -0.23032 -1.48404 D22 -1.49582 -0.00055 0.00710 -0.28251 -0.27312 -1.76895 D23 2.70986 -0.00044 0.00697 -0.27169 -0.26387 2.44599 D24 0.63520 -0.00051 0.00673 -0.27713 -0.26893 0.36627 D25 2.80935 -0.00009 0.00985 -0.00140 0.00747 2.81683 D26 -1.40422 0.00004 0.01111 0.00351 0.01363 -1.39059 D27 0.67238 0.00019 0.01365 -0.01815 -0.00592 0.66647 D28 -1.35873 0.00001 0.00794 0.08758 0.09525 -1.26348 D29 0.71089 0.00014 0.00919 0.09249 0.10140 0.81229 D30 2.78749 0.00029 0.01173 0.07083 0.08186 2.86935 D31 0.52553 0.00005 0.00836 0.08334 0.09161 0.61713 D32 2.59514 0.00018 0.00962 0.08825 0.09776 2.69290 D33 -1.61144 0.00033 0.01216 0.06660 0.07822 -1.53323 D34 -0.82727 -0.00030 -0.00579 -0.01066 -0.01859 -0.84586 D35 1.21498 -0.00028 -0.00613 -0.01229 -0.01880 1.19618 D36 -2.95563 -0.00027 -0.00569 -0.01241 -0.01917 -2.97480 D37 -2.96425 0.00001 -0.00234 -0.02455 -0.02835 -2.99260 D38 -0.92200 0.00003 -0.00269 -0.02618 -0.02856 -0.95056 D39 1.19056 0.00004 -0.00224 -0.02629 -0.02893 1.16164 D40 1.20944 -0.00005 -0.00346 -0.02621 -0.03099 1.17845 D41 -3.03149 -0.00003 -0.00380 -0.02784 -0.03120 -3.06269 D42 -0.91892 -0.00001 -0.00336 -0.02796 -0.03157 -0.95049 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 1.268882 0.001800 NO RMS Displacement 0.216995 0.001200 NO Predicted change in Energy=-1.812829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.567454 0.018372 0.129913 2 17 0 -1.878343 -1.640975 0.837711 3 17 0 -1.864676 1.222672 -1.168013 4 15 0 1.103113 -1.472174 -0.076609 5 1 0 0.860786 -2.136230 -1.303977 6 15 0 1.024668 1.575878 0.360844 7 1 0 0.921310 2.447047 1.477523 8 6 0 2.714455 0.731558 0.574853 9 1 0 3.539338 1.417010 0.366361 10 1 0 2.781745 0.408332 1.618411 11 6 0 2.731013 -0.505329 -0.363566 12 1 0 2.744876 -0.181489 -1.408590 13 1 0 3.599727 -1.138610 -0.177229 14 1 0 1.254682 2.454087 -0.724288 15 1 0 1.479569 -2.566362 0.763178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.229986 0.000000 3 Cl 2.194933 3.496225 0.000000 4 P 2.248372 3.123068 4.154651 0.000000 5 H 2.956048 3.512112 4.327684 1.416378 0.000000 6 P 2.239198 4.359244 3.287927 3.080282 4.071638 7 H 3.151339 4.995932 4.032328 4.220032 5.361608 8 C 3.387851 5.176079 4.924146 2.806646 3.897474 9 H 4.344864 6.238967 5.620982 3.805102 4.752914 10 H 3.685761 5.150297 5.478735 3.037630 4.324954 11 C 3.376044 4.896827 4.975286 1.914991 2.653669 12 H 3.657659 5.343231 4.824678 2.476979 2.716938 13 H 4.335706 5.593901 6.034651 2.520808 3.125157 14 H 3.159517 5.387505 3.382850 3.982208 4.643512 15 H 3.357407 3.483886 5.410198 1.429758 2.200235 6 7 8 9 10 6 P 0.000000 7 H 1.420067 0.000000 8 C 1.901067 2.640660 0.000000 9 H 2.519690 3.024852 1.092587 0.000000 10 H 2.456004 2.763590 1.094539 1.777361 0.000000 11 C 2.787078 3.921882 1.552673 2.209428 2.183022 12 H 3.029579 4.308625 2.183719 2.517305 3.084150 13 H 3.780066 4.771694 2.201560 2.613491 2.507279 14 H 1.414803 2.226916 2.604958 2.735817 3.464862 15 H 4.186521 5.094724 3.526569 4.501929 3.357959 11 12 13 14 15 11 C 0.000000 12 H 1.094138 0.000000 13 H 1.091069 1.778511 0.000000 14 H 3.326832 3.104063 4.325041 0.000000 15 H 2.661488 3.464851 2.723584 5.240995 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 0.571053 -0.086901 0.148968 2 17 0 2.042785 1.536236 0.564026 3 17 0 1.772454 -1.701884 -0.726357 4 15 0 -0.881497 1.488672 -0.531360 5 1 0 -0.489745 1.810985 -1.853771 6 15 0 -1.217318 -1.357483 0.597695 7 1 0 -1.287185 -1.944486 1.888871 8 6 0 -2.794431 -0.303495 0.471675 9 1 0 -3.687578 -0.922471 0.358078 10 1 0 -2.876612 0.263727 1.404156 11 6 0 -2.601566 0.669068 -0.723197 12 1 0 -2.599749 0.109955 -1.663690 13 1 0 -3.391045 1.421284 -0.759607 14 1 0 -1.498241 -2.436970 -0.272626 15 1 0 -1.160179 2.785936 0.001228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249699 0.7948658 0.5588111 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 994.6963607219 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 4.93D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998823 0.012732 0.006714 0.046310 Ang= 5.56 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95461605 A.U. after 20 cycles NFock= 20 Conv=0.26D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.009321476 -0.008370361 -0.001664116 2 17 -0.004224607 -0.001199621 0.001637318 3 17 -0.005924386 0.007180637 0.000011322 4 15 0.003624775 -0.001790008 0.003350930 5 1 0.002906976 -0.000376313 -0.000537416 6 15 -0.000497468 0.003071073 -0.000135271 7 1 -0.000830232 -0.000932277 -0.001638190 8 6 -0.001034714 -0.005468616 0.001034712 9 1 -0.000808496 -0.000192524 -0.001278162 10 1 0.000231979 0.000606677 0.000553860 11 6 -0.001178330 0.001813087 -0.000082486 12 1 -0.000252476 -0.000994230 -0.000658395 13 1 0.000828865 0.000056846 0.000247735 14 1 0.000449942 0.002628380 -0.000262245 15 1 -0.002613304 0.003967250 -0.000579596 ------------------------------------------------------------------- Cartesian Forces: Max 0.009321476 RMS 0.002947109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007565931 RMS 0.002033072 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 4.17D-03 DEPred=-1.81D-03 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.24D+00 DXMaxT set to 2.61D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70497. Iteration 1 RMS(Cart)= 0.11799734 RMS(Int)= 0.02763564 Iteration 2 RMS(Cart)= 0.04568779 RMS(Int)= 0.00257345 Iteration 3 RMS(Cart)= 0.00245733 RMS(Int)= 0.00088194 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00088194 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21406 0.00389 0.01733 0.00000 0.01733 4.23139 R2 4.14782 0.00744 0.07621 0.00000 0.07621 4.22403 R3 4.24881 0.00175 -0.02092 0.00000 -0.02140 4.22741 R4 4.23147 0.00089 0.00000 0.00000 0.00043 4.23190 R5 2.67657 0.00015 -0.00465 0.00000 -0.00465 2.67192 R6 3.61881 -0.00239 -0.01632 0.00000 -0.01685 3.60196 R7 2.70185 -0.00407 -0.01668 0.00000 -0.01668 2.68517 R8 2.68354 -0.00179 -0.01076 0.00000 -0.01076 2.67278 R9 3.59250 0.00065 0.00630 0.00000 0.00686 3.59935 R10 2.67359 0.00190 0.00335 0.00000 0.00335 2.67694 R11 2.06469 -0.00049 -0.00010 0.00000 -0.00010 2.06459 R12 2.06838 0.00037 0.00031 0.00000 0.00031 2.06869 R13 2.93413 -0.00296 -0.00687 0.00000 -0.00683 2.92730 R14 2.06762 0.00034 0.00075 0.00000 0.00075 2.06837 R15 2.06182 0.00067 0.00201 0.00000 0.00201 2.06383 A1 1.82197 0.00031 -0.03362 0.00000 -0.03382 1.78814 A2 1.54342 0.00067 -0.00133 0.00000 -0.00105 1.54238 A3 2.69706 0.00116 0.05175 0.00000 0.05146 2.74852 A4 1.67053 -0.00304 -0.09042 0.00000 -0.09037 1.58016 A5 1.51306 -0.00066 0.00159 0.00000 0.00065 1.51371 A6 1.83723 0.00272 0.15141 0.00000 0.15154 1.98877 A7 1.88670 0.00142 0.01344 0.00000 0.01492 1.90162 A8 2.27711 -0.00331 -0.16959 0.00000 -0.16921 2.10790 A9 1.82585 -0.00353 0.01211 0.00000 0.01522 1.84107 A10 1.76729 0.00047 0.02850 0.00000 0.02587 1.79316 A11 1.82407 0.00159 -0.02212 0.00000 -0.01749 1.80658 A12 2.04435 -0.00016 -0.04598 0.00000 -0.04615 1.99820 A13 1.91207 -0.00168 -0.01007 0.00000 -0.00962 1.90246 A14 2.05811 0.00101 0.04518 0.00000 0.04528 2.10339 A15 1.82206 0.00047 -0.00319 0.00000 -0.00285 1.81921 A16 1.80715 -0.00092 -0.00201 0.00000 -0.00220 1.80495 A17 1.79007 0.00150 0.01689 0.00000 0.01706 1.80713 A18 1.95084 -0.00138 -0.00562 0.00000 -0.00540 1.94544 A19 1.86830 -0.00072 -0.00068 0.00000 -0.00086 1.86743 A20 1.87051 0.00295 0.00933 0.00000 0.00933 1.87983 A21 1.89736 0.00069 -0.00061 0.00000 -0.00061 1.89675 A22 1.95669 -0.00083 -0.00977 0.00000 -0.00996 1.94673 A23 1.91807 -0.00072 0.00794 0.00000 0.00813 1.92620 A24 1.87818 -0.00191 -0.00188 0.00000 -0.00264 1.87554 A25 1.87898 -0.00019 -0.00236 0.00000 -0.00237 1.87661 A26 1.93714 0.00111 0.00182 0.00000 0.00228 1.93941 A27 1.91943 0.00186 0.00747 0.00000 0.00756 1.92699 A28 1.94727 -0.00042 -0.00230 0.00000 -0.00198 1.94529 A29 1.90162 -0.00043 -0.00260 0.00000 -0.00272 1.89890 A30 3.36539 0.00098 -0.03496 0.00000 -0.03487 3.33052 A31 2.44349 0.00757 0.32545 0.00000 0.32591 2.76940 D1 1.39655 0.00040 -0.14147 0.00000 -0.13933 1.25721 D2 -2.94291 -0.00175 -0.03286 0.00000 -0.03265 -2.97556 D3 -0.69652 -0.00076 -0.19128 0.00000 -0.19386 -0.89038 D4 -2.18154 0.00158 -0.08857 0.00000 -0.08666 -2.26820 D5 -0.23781 -0.00058 0.02003 0.00000 0.02003 -0.21779 D6 2.00858 0.00042 -0.13838 0.00000 -0.14119 1.86739 D7 -0.86713 0.00137 -0.00112 0.00000 -0.00100 -0.86813 D8 1.20259 0.00058 -0.04124 0.00000 -0.04143 1.16116 D9 -3.04363 0.00192 0.00509 0.00000 0.00499 -3.03865 D10 1.61595 -0.00497 -0.28800 0.00000 -0.28767 1.32829 D11 -2.59750 -0.00576 -0.32813 0.00000 -0.32810 -2.92560 D12 -0.56055 -0.00443 -0.28179 0.00000 -0.28168 -0.84222 D13 -2.25175 0.00173 0.02654 0.00000 0.02658 -2.22517 D14 -0.18203 0.00093 -0.01358 0.00000 -0.01385 -0.19587 D15 1.85493 0.00227 0.03276 0.00000 0.03257 1.88750 D16 0.71253 -0.00031 -0.02531 0.00000 -0.02541 0.68711 D17 -1.35572 -0.00137 -0.03184 0.00000 -0.03164 -1.38736 D18 2.84775 -0.00138 -0.02827 0.00000 -0.02818 2.81957 D19 2.66393 0.00174 0.16532 0.00000 0.16502 2.82895 D20 0.59568 0.00067 0.15880 0.00000 0.15879 0.75448 D21 -1.48404 0.00066 0.16237 0.00000 0.16225 -1.32179 D22 -1.76895 0.00159 0.19255 0.00000 0.19221 -1.57674 D23 2.44599 0.00052 0.18602 0.00000 0.18598 2.63198 D24 0.36627 0.00051 0.18959 0.00000 0.18944 0.55571 D25 2.81683 0.00028 -0.00527 0.00000 -0.00502 2.81180 D26 -1.39059 -0.00012 -0.00961 0.00000 -0.00937 -1.39996 D27 0.66647 0.00018 0.00417 0.00000 0.00450 0.67097 D28 -1.26348 -0.00059 -0.06715 0.00000 -0.06710 -1.33057 D29 0.81229 -0.00099 -0.07149 0.00000 -0.07144 0.74085 D30 2.86935 -0.00069 -0.05771 0.00000 -0.05757 2.81177 D31 0.61713 -0.00092 -0.06458 0.00000 -0.06456 0.55258 D32 2.69290 -0.00132 -0.06892 0.00000 -0.06890 2.62400 D33 -1.53323 -0.00102 -0.05514 0.00000 -0.05503 -1.58826 D34 -0.84586 -0.00017 0.01311 0.00000 0.01362 -0.83224 D35 1.19618 -0.00047 0.01325 0.00000 0.01337 1.20956 D36 -2.97480 -0.00003 0.01352 0.00000 0.01376 -2.96104 D37 -2.99260 0.00006 0.01999 0.00000 0.02032 -2.97229 D38 -0.95056 -0.00024 0.02013 0.00000 0.02007 -0.93049 D39 1.16164 0.00020 0.02039 0.00000 0.02047 1.18210 D40 1.17845 0.00024 0.02185 0.00000 0.02216 1.20061 D41 -3.06269 -0.00006 0.02199 0.00000 0.02191 -3.04077 D42 -0.95049 0.00038 0.02225 0.00000 0.02231 -0.92818 Item Value Threshold Converged? Maximum Force 0.007566 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.860819 0.001800 NO RMS Displacement 0.153309 0.001200 NO Predicted change in Energy=-1.773564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.553369 -0.017588 0.018101 2 17 0 -1.892132 -1.713666 0.605344 3 17 0 -2.008177 1.514132 -0.712487 4 15 0 1.128579 -1.483987 -0.140380 5 1 0 1.035770 -2.345206 -1.257900 6 15 0 1.015924 1.560634 0.266204 7 1 0 0.844925 2.383757 1.403604 8 6 0 2.702114 0.720081 0.545667 9 1 0 3.528767 1.405206 0.343472 10 1 0 2.741572 0.424330 1.598924 11 6 0 2.762747 -0.529562 -0.367736 12 1 0 2.826643 -0.231259 -1.418896 13 1 0 3.622579 -1.158644 -0.127535 14 1 0 1.275331 2.486825 -0.773782 15 1 0 1.413536 -2.381265 0.923922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.239157 0.000000 3 Cl 2.235261 3.488384 0.000000 4 P 2.237050 3.119863 4.376673 0.000000 5 H 3.093759 3.527482 4.945461 1.413917 0.000000 6 P 2.239424 4.392362 3.178865 3.073714 4.192716 7 H 3.105044 4.991751 3.657087 4.174181 5.429835 8 C 3.379445 5.199402 4.939667 2.793669 3.927535 9 H 4.335210 6.259560 5.637790 3.787144 4.779646 10 H 3.681159 5.198984 5.393552 3.044437 4.329149 11 C 3.377516 4.900702 5.201659 1.906076 2.659211 12 H 3.679008 5.344335 5.188535 2.467257 2.775233 13 H 4.331485 5.590814 6.260297 2.515164 3.062227 14 H 3.200516 5.438652 3.425101 4.023690 4.862127 15 H 3.205651 3.387420 5.436917 1.420932 2.214578 6 7 8 9 10 6 P 0.000000 7 H 1.414373 0.000000 8 C 1.904696 2.636858 0.000000 9 H 2.518831 3.047039 1.092536 0.000000 10 H 2.458697 2.734003 1.094704 1.777063 0.000000 11 C 2.796817 3.911918 1.549060 2.199075 2.185888 12 H 3.054365 4.328050 2.186335 2.505382 3.089381 13 H 3.787368 4.754823 2.197740 2.608443 2.502526 14 H 1.416578 2.221910 2.626412 2.737907 3.468931 15 H 4.016125 4.822742 3.379624 4.375899 3.176582 11 12 13 14 15 11 C 0.000000 12 H 1.094535 0.000000 13 H 1.092132 1.777968 0.000000 14 H 3.387605 3.195422 4.383680 0.000000 15 H 2.630125 3.479684 2.735002 5.157480 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 0.556965 -0.013984 0.017836 2 17 0 1.948702 1.685484 0.452231 3 17 0 1.966570 -1.678693 -0.470170 4 15 0 -1.052382 1.488734 -0.377427 5 1 0 -0.884114 2.205878 -1.584304 6 15 0 -1.087869 -1.487550 0.389510 7 1 0 -0.991726 -2.175024 1.621820 8 6 0 -2.743797 -0.553200 0.502464 9 1 0 -3.592588 -1.224135 0.350689 10 1 0 -2.805606 -0.132387 1.511163 11 6 0 -2.718474 0.579770 -0.553625 12 1 0 -2.760043 0.160789 -1.563938 13 1 0 -3.557322 1.266758 -0.422733 14 1 0 -1.352717 -2.520306 -0.543209 15 1 0 -1.333153 2.517373 0.561783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326156 0.8119103 0.5322521 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9028794851 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.02D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.003728 0.002219 0.009784 Ang= 1.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 -0.008930 -0.004423 -0.036515 Ang= -4.34 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95947610 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002038693 -0.000602981 -0.000317116 2 17 -0.001035801 -0.000303134 0.000866503 3 17 0.000093429 0.000589865 -0.000202930 4 15 0.000587187 -0.000754511 0.001507101 5 1 0.000536988 0.000905403 -0.000343503 6 15 -0.000343036 0.000210879 -0.000126805 7 1 -0.000263202 -0.000197339 -0.000313838 8 6 -0.000488579 -0.001613315 0.000378856 9 1 -0.000311297 -0.000073235 -0.000395799 10 1 0.000151445 0.000070212 0.000168873 11 6 -0.000460320 0.000520000 -0.000214587 12 1 -0.000189958 -0.000332324 -0.000213241 13 1 0.000242665 0.000116377 0.000123678 14 1 -0.000149171 0.000778156 0.000050848 15 1 -0.000409044 0.000685949 -0.000968039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038693 RMS 0.000633229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228392 RMS 0.000365828 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00719 0.01614 0.02596 0.03871 Eigenvalues --- 0.04121 0.04619 0.04973 0.05080 0.05739 Eigenvalues --- 0.06247 0.06590 0.07276 0.07387 0.07477 Eigenvalues --- 0.08830 0.08899 0.09431 0.10925 0.11647 Eigenvalues --- 0.11827 0.12317 0.12841 0.12981 0.13170 Eigenvalues --- 0.18037 0.19094 0.19534 0.20628 0.21088 Eigenvalues --- 0.21391 0.21503 0.22083 0.23858 0.27633 Eigenvalues --- 0.34247 0.34282 0.34546 0.34563 RFO step: Lambda=-1.01953932D-04 EMin= 4.97007746D-03 Quartic linear search produced a step of 0.05357. Iteration 1 RMS(Cart)= 0.00872566 RMS(Int)= 0.00007194 Iteration 2 RMS(Cart)= 0.00006252 RMS(Int)= 0.00002970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23139 0.00108 -0.00039 0.00736 0.00697 4.23837 R2 4.22403 0.00041 -0.00171 0.00205 0.00034 4.22437 R3 4.22741 -0.00017 0.00044 0.00027 0.00072 4.22813 R4 4.23190 -0.00067 0.00002 -0.00321 -0.00321 4.22869 R5 2.67192 -0.00032 0.00010 -0.00095 -0.00084 2.67107 R6 3.60196 -0.00096 0.00034 -0.00359 -0.00323 3.59874 R7 2.68517 -0.00123 0.00037 -0.00483 -0.00446 2.68071 R8 2.67278 -0.00035 0.00024 -0.00134 -0.00109 2.67168 R9 3.59935 0.00007 -0.00011 0.00005 -0.00007 3.59928 R10 2.67694 0.00046 -0.00008 0.00202 0.00194 2.67888 R11 2.06459 -0.00021 0.00000 -0.00051 -0.00051 2.06409 R12 2.06869 0.00015 -0.00001 0.00037 0.00036 2.06905 R13 2.92730 -0.00072 0.00016 -0.00228 -0.00212 2.92518 R14 2.06837 0.00009 -0.00002 0.00021 0.00020 2.06857 R15 2.06383 0.00016 -0.00005 0.00042 0.00038 2.06421 A1 1.78814 0.00057 0.00074 0.00159 0.00235 1.79050 A2 1.54238 0.00012 0.00005 0.00176 0.00181 1.54419 A3 2.74852 -0.00006 -0.00118 -0.00311 -0.00428 2.74423 A4 1.58016 -0.00068 0.00203 -0.00042 0.00164 1.58181 A5 1.51371 0.00005 -0.00009 0.00081 0.00077 1.51448 A6 1.98877 0.00019 -0.00339 -0.00406 -0.00749 1.98128 A7 1.90162 0.00012 -0.00022 -0.00086 -0.00115 1.90047 A8 2.10790 -0.00008 0.00382 0.00591 0.00971 2.11761 A9 1.84107 -0.00077 -0.00011 -0.00818 -0.00841 1.83266 A10 1.79316 0.00030 -0.00078 0.00253 0.00183 1.79499 A11 1.80658 0.00013 0.00074 0.00343 0.00404 1.81062 A12 1.99820 -0.00026 0.00102 -0.00231 -0.00127 1.99693 A13 1.90246 -0.00045 0.00025 -0.00204 -0.00181 1.90065 A14 2.10339 0.00031 -0.00101 0.00260 0.00159 2.10498 A15 1.81921 0.00054 0.00009 0.00269 0.00278 1.82199 A16 1.80495 -0.00024 0.00004 -0.00258 -0.00254 1.80241 A17 1.80713 0.00020 -0.00037 0.00222 0.00186 1.80898 A18 1.94544 -0.00044 0.00014 -0.00416 -0.00404 1.94140 A19 1.86743 0.00016 0.00001 0.00298 0.00298 1.87041 A20 1.87983 0.00037 -0.00021 0.00080 0.00059 1.88042 A21 1.89675 0.00012 0.00001 0.00103 0.00105 1.89779 A22 1.94673 -0.00023 0.00021 -0.00364 -0.00343 1.94330 A23 1.92620 0.00003 -0.00017 0.00333 0.00315 1.92935 A24 1.87554 -0.00035 0.00000 -0.00095 -0.00091 1.87463 A25 1.87661 -0.00008 0.00005 -0.00243 -0.00237 1.87424 A26 1.93941 0.00021 -0.00002 0.00163 0.00159 1.94100 A27 1.92699 0.00036 -0.00016 0.00288 0.00271 1.92970 A28 1.94529 -0.00007 0.00007 -0.00136 -0.00131 1.94399 A29 1.89890 -0.00006 0.00005 0.00023 0.00029 1.89918 A30 3.33052 0.00070 0.00079 0.00335 0.00417 3.33469 A31 2.76940 0.00008 -0.00727 -0.00594 -0.01322 2.75618 D1 1.25721 0.00081 0.00329 0.01673 0.01994 1.27716 D2 -2.97556 0.00004 0.00075 0.00335 0.00409 -2.97147 D3 -0.89038 0.00026 0.00415 0.01162 0.01584 -0.87454 D4 -2.26820 0.00071 0.00209 0.01297 0.01500 -2.25320 D5 -0.21779 -0.00006 -0.00045 -0.00041 -0.00085 -0.21864 D6 1.86739 0.00016 0.00295 0.00787 0.01090 1.87829 D7 -0.86813 0.00024 0.00003 0.00746 0.00749 -0.86065 D8 1.16116 0.00046 0.00091 0.00806 0.00897 1.17014 D9 -3.03865 0.00056 -0.00012 0.01121 0.01109 -3.02755 D10 1.32829 -0.00008 0.00647 0.00577 0.01223 1.34052 D11 -2.92560 0.00014 0.00736 0.00636 0.01372 -2.91188 D12 -0.84222 0.00025 0.00632 0.00952 0.01584 -0.82639 D13 -2.22517 -0.00024 -0.00059 -0.00107 -0.00166 -2.22683 D14 -0.19587 -0.00002 0.00029 -0.00047 -0.00017 -0.19605 D15 1.88750 0.00009 -0.00074 0.00269 0.00195 1.88945 D16 0.68711 0.00013 0.00056 0.00152 0.00208 0.68920 D17 -1.38736 -0.00006 0.00072 -0.00007 0.00064 -1.38671 D18 2.81957 -0.00006 0.00064 0.00022 0.00085 2.82041 D19 2.82895 -0.00003 -0.00372 -0.00859 -0.01229 2.81666 D20 0.75448 -0.00022 -0.00356 -0.01018 -0.01373 0.74075 D21 -1.32179 -0.00022 -0.00365 -0.00990 -0.01352 -1.33531 D22 -1.57674 0.00008 -0.00433 -0.00735 -0.01169 -1.58843 D23 2.63198 -0.00011 -0.00417 -0.00895 -0.01313 2.61885 D24 0.55571 -0.00011 -0.00426 -0.00866 -0.01292 0.54279 D25 2.81180 0.00002 0.00013 -0.00443 -0.00431 2.80750 D26 -1.39996 0.00003 0.00023 -0.00370 -0.00348 -1.40344 D27 0.67097 0.00034 -0.00008 0.00220 0.00211 0.67308 D28 -1.33057 -0.00021 0.00151 -0.00668 -0.00517 -1.33574 D29 0.74085 -0.00020 0.00161 -0.00595 -0.00435 0.73650 D30 2.81177 0.00011 0.00130 -0.00005 0.00125 2.81302 D31 0.55258 -0.00022 0.00145 -0.00780 -0.00635 0.54623 D32 2.62400 -0.00021 0.00155 -0.00707 -0.00553 2.61847 D33 -1.58826 0.00010 0.00124 -0.00117 0.00006 -1.58820 D34 -0.83224 -0.00036 -0.00027 -0.00300 -0.00328 -0.83553 D35 1.20956 -0.00047 -0.00029 -0.00489 -0.00518 1.20437 D36 -2.96104 -0.00035 -0.00029 -0.00355 -0.00385 -2.96489 D37 -2.97229 0.00008 -0.00043 0.00395 0.00351 -2.96878 D38 -0.93049 -0.00002 -0.00045 0.00207 0.00161 -0.92888 D39 1.18210 0.00010 -0.00045 0.00341 0.00295 1.18505 D40 1.20061 0.00005 -0.00047 0.00282 0.00234 1.20295 D41 -3.04077 -0.00005 -0.00050 0.00093 0.00044 -3.04033 D42 -0.92818 0.00007 -0.00050 0.00227 0.00178 -0.92641 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.045382 0.001800 NO RMS Displacement 0.008732 0.001200 NO Predicted change in Energy=-5.656620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.551996 -0.016652 0.023499 2 17 0 -1.893957 -1.710082 0.624998 3 17 0 -2.000761 1.506723 -0.736502 4 15 0 1.129300 -1.484321 -0.135547 5 1 0 1.036195 -2.328413 -1.265475 6 15 0 1.015957 1.560883 0.269111 7 1 0 0.843083 2.384830 1.404910 8 6 0 2.700961 0.717814 0.547883 9 1 0 3.525514 1.403232 0.339648 10 1 0 2.745109 0.424464 1.601825 11 6 0 2.761037 -0.529941 -0.366232 12 1 0 2.820575 -0.233357 -1.418242 13 1 0 3.622900 -1.157237 -0.127731 14 1 0 1.274489 2.489550 -0.770283 15 1 0 1.416403 -2.393707 0.914659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.242847 0.000000 3 Cl 2.235441 3.494699 0.000000 4 P 2.237432 3.125617 4.370901 0.000000 5 H 3.086753 3.541470 4.920486 1.413470 0.000000 6 P 2.237726 4.392432 3.180375 3.074062 4.181147 7 H 3.101880 4.986777 3.666629 4.174357 5.420600 8 C 3.375818 5.197489 4.937430 2.790446 3.916531 9 H 4.329216 6.256582 5.631033 3.782277 4.764274 10 H 3.681929 5.199174 5.400217 3.045121 4.326676 11 C 3.375136 4.903492 5.192285 1.904369 2.649192 12 H 3.674210 5.346247 5.170874 2.463865 2.756195 13 H 4.330538 5.595350 6.252427 2.514972 3.058947 14 H 3.201123 5.442680 3.419701 4.026862 4.849203 15 H 3.212343 3.392599 5.442122 1.418571 2.214002 6 7 8 9 10 6 P 0.000000 7 H 1.413794 0.000000 8 C 1.904656 2.639157 0.000000 9 H 2.515493 3.048566 1.092268 0.000000 10 H 2.461207 2.738524 1.094896 1.777669 0.000000 11 C 2.796517 3.912976 1.547936 2.195416 2.187324 12 H 3.053376 4.328460 2.187391 2.503106 3.091800 13 H 3.787058 4.756323 2.195960 2.604598 2.502730 14 H 1.417605 2.220032 2.628961 2.734804 3.471916 15 H 4.026893 4.837712 3.386175 4.381294 3.190572 11 12 13 14 15 11 C 0.000000 12 H 1.094638 0.000000 13 H 1.092333 1.778398 0.000000 14 H 3.389751 3.197570 4.384856 0.000000 15 H 2.631035 3.475808 2.735702 5.167724 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 0.556462 -0.015814 0.022057 2 17 0 1.953725 1.683315 0.459068 3 17 0 1.958579 -1.682098 -0.482684 4 15 0 -1.049005 1.488069 -0.386491 5 1 0 -0.878593 2.177107 -1.608818 6 15 0 -1.089990 -1.483058 0.401278 7 1 0 -0.994133 -2.162397 1.637451 8 6 0 -2.742884 -0.542364 0.504972 9 1 0 -3.590560 -1.213963 0.351842 10 1 0 -2.809410 -0.115854 1.511183 11 6 0 -2.714164 0.580487 -0.560152 12 1 0 -2.751370 0.155309 -1.568156 13 1 0 -3.553841 1.268149 -0.436641 14 1 0 -1.355421 -2.524804 -0.522798 15 1 0 -1.329569 2.534670 0.529072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301991 0.8113552 0.5330855 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.7787364689 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.02D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000851 -0.000090 0.001086 Ang= 0.16 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95956373 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001373198 -0.001211904 -0.000430456 2 17 -0.000498364 0.000332162 0.000592589 3 17 0.000094900 0.000441755 0.000022706 4 15 0.000021603 -0.000542136 0.000611042 5 1 0.000269296 0.000522508 -0.000319420 6 15 -0.000409881 0.000285907 -0.000490025 7 1 -0.000169339 -0.000138806 0.000006052 8 6 0.000061262 -0.000543349 0.000019902 9 1 -0.000025366 0.000127385 -0.000056512 10 1 0.000041045 0.000020921 -0.000087567 11 6 -0.000406825 0.000212325 0.000155325 12 1 -0.000061746 -0.000085482 -0.000031847 13 1 0.000109325 0.000083195 -0.000000439 14 1 -0.000118463 0.000364038 0.000275102 15 1 -0.000280645 0.000131483 -0.000266452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373198 RMS 0.000396978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612444 RMS 0.000195591 Search for a local minimum. Step number 7 out of a maximum of 98 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 3 4 6 7 DE= -8.76D-05 DEPred=-5.66D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 4.3911D-01 1.8404D-01 Trust test= 1.55D+00 RLast= 6.13D-02 DXMaxT set to 2.61D-01 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.00434 0.00771 0.01471 0.02276 0.03596 Eigenvalues --- 0.03978 0.04159 0.04711 0.05057 0.05763 Eigenvalues --- 0.06139 0.06408 0.07322 0.07420 0.07471 Eigenvalues --- 0.08617 0.08890 0.09442 0.10810 0.11256 Eigenvalues --- 0.11675 0.12352 0.12637 0.12975 0.13217 Eigenvalues --- 0.17889 0.19087 0.19362 0.20882 0.21099 Eigenvalues --- 0.21345 0.21471 0.21931 0.23987 0.27590 Eigenvalues --- 0.34271 0.34322 0.34547 0.34730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.65666640D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88959 -0.88959 Iteration 1 RMS(Cart)= 0.01103469 RMS(Int)= 0.00013923 Iteration 2 RMS(Cart)= 0.00010692 RMS(Int)= 0.00004216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23837 0.00021 0.00620 -0.00050 0.00570 4.24407 R2 4.22437 0.00023 0.00030 0.00094 0.00124 4.22561 R3 4.22813 -0.00022 0.00064 -0.00160 -0.00095 4.22719 R4 4.22869 -0.00035 -0.00285 -0.00218 -0.00507 4.22362 R5 2.67107 -0.00008 -0.00075 0.00033 -0.00042 2.67065 R6 3.59874 -0.00015 -0.00287 0.00102 -0.00181 3.59692 R7 2.68071 -0.00033 -0.00397 -0.00046 -0.00443 2.67628 R8 2.67168 -0.00007 -0.00097 0.00012 -0.00085 2.67083 R9 3.59928 0.00002 -0.00007 -0.00012 -0.00020 3.59908 R10 2.67888 0.00003 0.00173 -0.00051 0.00122 2.68011 R11 2.06409 0.00007 -0.00045 0.00062 0.00017 2.06426 R12 2.06905 -0.00009 0.00032 -0.00063 -0.00031 2.06875 R13 2.92518 -0.00026 -0.00189 -0.00046 -0.00233 2.92285 R14 2.06857 -0.00001 0.00017 -0.00018 0.00000 2.06856 R15 2.06421 0.00004 0.00034 0.00005 0.00039 2.06460 A1 1.79050 0.00047 0.00209 0.00073 0.00275 1.79325 A2 1.54419 -0.00001 0.00161 0.00088 0.00260 1.54679 A3 2.74423 -0.00008 -0.00381 -0.00470 -0.00855 2.73568 A4 1.58181 -0.00061 0.00146 -0.00416 -0.00272 1.57909 A5 1.51448 0.00017 0.00068 0.00219 0.00296 1.51744 A6 1.98128 0.00011 -0.00666 -0.00446 -0.01129 1.96999 A7 1.90047 -0.00018 -0.00102 -0.00214 -0.00326 1.89721 A8 2.11761 -0.00005 0.00864 0.00404 0.01264 2.13025 A9 1.83266 -0.00029 -0.00748 -0.00533 -0.01297 1.81969 A10 1.79499 0.00017 0.00163 0.00283 0.00457 1.79956 A11 1.81062 0.00021 0.00360 0.00448 0.00798 1.81860 A12 1.99693 -0.00021 -0.00113 -0.00436 -0.00547 1.99146 A13 1.90065 -0.00014 -0.00161 0.00076 -0.00090 1.89975 A14 2.10498 0.00020 0.00141 0.00336 0.00478 2.10975 A15 1.82199 0.00024 0.00247 0.00028 0.00276 1.82474 A16 1.80241 -0.00011 -0.00226 -0.00177 -0.00403 1.79838 A17 1.80898 0.00007 0.00165 0.00188 0.00354 1.81253 A18 1.94140 -0.00017 -0.00360 -0.00075 -0.00437 1.93703 A19 1.87041 0.00013 0.00265 -0.00042 0.00223 1.87264 A20 1.88042 -0.00003 0.00052 -0.00015 0.00038 1.88080 A21 1.89779 0.00000 0.00093 -0.00032 0.00062 1.89842 A22 1.94330 0.00013 -0.00305 0.00231 -0.00075 1.94255 A23 1.92935 -0.00006 0.00280 -0.00078 0.00199 1.93134 A24 1.87463 0.00011 -0.00081 0.00421 0.00345 1.87808 A25 1.87424 -0.00006 -0.00211 -0.00195 -0.00407 1.87017 A26 1.94100 0.00001 0.00141 0.00096 0.00235 1.94335 A27 1.92970 0.00003 0.00241 -0.00135 0.00106 1.93076 A28 1.94399 -0.00009 -0.00116 -0.00082 -0.00201 1.94198 A29 1.89918 0.00001 0.00025 -0.00107 -0.00080 1.89838 A30 3.33469 0.00046 0.00371 0.00161 0.00536 3.34005 A31 2.75618 0.00022 -0.01176 0.00953 -0.00221 2.75397 D1 1.27716 0.00059 0.01774 0.01749 0.03516 1.31232 D2 -2.97147 0.00017 0.00364 0.00676 0.01042 -2.96104 D3 -0.87454 0.00027 0.01409 0.01409 0.02823 -0.84630 D4 -2.25320 0.00047 0.01334 0.01203 0.02531 -2.22789 D5 -0.21864 0.00006 -0.00076 0.00131 0.00057 -0.21807 D6 1.87829 0.00015 0.00969 0.00863 0.01838 1.89667 D7 -0.86065 0.00032 0.00666 0.01379 0.02044 -0.84021 D8 1.17014 0.00039 0.00798 0.01202 0.01997 1.19011 D9 -3.02755 0.00052 0.00987 0.01771 0.02755 -3.00000 D10 1.34052 -0.00017 0.01088 -0.00449 0.00640 1.34693 D11 -2.91188 -0.00010 0.01220 -0.00627 0.00594 -2.90594 D12 -0.82639 0.00003 0.01409 -0.00057 0.01352 -0.81286 D13 -2.22683 -0.00012 -0.00148 0.00351 0.00204 -2.22479 D14 -0.19605 -0.00005 -0.00015 0.00173 0.00158 -0.19447 D15 1.88945 0.00007 0.00173 0.00743 0.00916 1.89861 D16 0.68920 0.00003 0.00185 -0.00365 -0.00183 0.68737 D17 -1.38671 -0.00002 0.00057 -0.00326 -0.00273 -1.38944 D18 2.82041 -0.00001 0.00075 -0.00132 -0.00059 2.81982 D19 2.81666 -0.00009 -0.01093 -0.01310 -0.02397 2.79269 D20 0.74075 -0.00015 -0.01221 -0.01271 -0.02487 0.71588 D21 -1.33531 -0.00013 -0.01203 -0.01076 -0.02273 -1.35804 D22 -1.58843 0.00007 -0.01040 -0.01023 -0.02064 -1.60907 D23 2.61885 0.00001 -0.01168 -0.00984 -0.02154 2.59731 D24 0.54279 0.00003 -0.01150 -0.00789 -0.01940 0.52339 D25 2.80750 0.00010 -0.00383 -0.00326 -0.00709 2.80041 D26 -1.40344 0.00008 -0.00310 -0.00433 -0.00745 -1.41089 D27 0.67308 0.00006 0.00188 -0.00556 -0.00369 0.66938 D28 -1.33574 -0.00010 -0.00460 -0.00784 -0.01245 -1.34819 D29 0.73650 -0.00011 -0.00387 -0.00892 -0.01280 0.72370 D30 2.81302 -0.00013 0.00111 -0.01014 -0.00905 2.80397 D31 0.54623 -0.00011 -0.00565 -0.00901 -0.01466 0.53157 D32 2.61847 -0.00013 -0.00492 -0.01009 -0.01501 2.60346 D33 -1.58820 -0.00014 0.00006 -0.01131 -0.01126 -1.59945 D34 -0.83553 -0.00013 -0.00292 0.00483 0.00188 -0.83364 D35 1.20437 -0.00013 -0.00461 0.00420 -0.00041 1.20396 D36 -2.96489 -0.00016 -0.00342 0.00137 -0.00206 -2.96695 D37 -2.96878 0.00002 0.00312 0.00442 0.00752 -2.96125 D38 -0.92888 0.00002 0.00143 0.00379 0.00522 -0.92365 D39 1.18505 -0.00001 0.00262 0.00096 0.00358 1.18863 D40 1.20295 -0.00003 0.00208 0.00381 0.00588 1.20884 D41 -3.04033 -0.00002 0.00039 0.00318 0.00358 -3.03675 D42 -0.92641 -0.00006 0.00158 0.00036 0.00194 -0.92447 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.047219 0.001800 NO RMS Displacement 0.011051 0.001200 NO Predicted change in Energy=-5.433681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.548547 -0.018161 0.023522 2 17 0 -1.895197 -1.702790 0.649985 3 17 0 -1.991177 1.504777 -0.750822 4 15 0 1.130002 -1.488754 -0.130385 5 1 0 1.040651 -2.305976 -1.279920 6 15 0 1.015272 1.559956 0.267327 7 1 0 0.834924 2.380496 1.403869 8 6 0 2.700513 0.718080 0.547545 9 1 0 3.521770 1.404954 0.330787 10 1 0 2.749859 0.431940 1.603068 11 6 0 2.759810 -0.532796 -0.360246 12 1 0 2.817708 -0.242089 -1.413985 13 1 0 3.623988 -1.156451 -0.119639 14 1 0 1.271416 2.496721 -0.766258 15 1 0 1.413817 -2.416120 0.901673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.245863 0.000000 3 Cl 2.236097 3.501423 0.000000 4 P 2.236930 3.131552 4.368973 0.000000 5 H 3.075484 3.564767 4.898342 1.413247 0.000000 6 P 2.235044 4.388937 3.174650 3.076681 4.164138 7 H 3.094011 4.969419 3.660112 4.172781 5.404448 8 C 3.372393 5.195349 4.931186 2.792169 3.903804 9 H 4.322863 6.253278 5.618934 3.782430 4.745664 10 H 3.684703 5.200190 5.400851 3.052516 4.327723 11 C 3.370067 4.904951 5.184220 1.903409 2.635427 12 H 3.667184 5.348373 5.159137 2.459706 2.726818 13 H 4.327383 5.599304 6.245846 2.516049 3.056352 14 H 3.203224 5.446933 3.410088 4.038359 4.835597 15 H 3.220594 3.394371 5.449601 1.416228 2.216017 6 7 8 9 10 6 P 0.000000 7 H 1.413343 0.000000 8 C 1.904550 2.641465 0.000000 9 H 2.512087 3.053248 1.092357 0.000000 10 H 2.462806 2.739257 1.094733 1.778005 0.000000 11 C 2.795867 3.912104 1.546704 2.193852 2.187559 12 H 3.053350 4.330091 2.187066 2.500537 3.092172 13 H 3.786028 4.754992 2.193583 2.602716 2.500961 14 H 1.418251 2.216638 2.632861 2.731218 3.473157 15 H 4.046036 4.857452 3.406494 4.401135 3.223105 11 12 13 14 15 11 C 0.000000 12 H 1.094637 0.000000 13 H 1.092538 1.778054 0.000000 14 H 3.399726 3.211175 4.392992 0.000000 15 H 2.636484 3.472693 2.741295 5.190210 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 0.555120 -0.014620 0.019145 2 17 0 1.955884 1.682550 0.467888 3 17 0 1.951467 -1.685489 -0.489326 4 15 0 -1.048543 1.489217 -0.393887 5 1 0 -0.884102 2.140080 -1.637512 6 15 0 -1.086312 -1.480426 0.409702 7 1 0 -0.981205 -2.147335 1.651364 8 6 0 -2.739682 -0.540407 0.509927 9 1 0 -3.583847 -1.216080 0.354698 10 1 0 -2.810702 -0.113137 1.515330 11 6 0 -2.711829 0.578387 -0.557695 12 1 0 -2.748149 0.151214 -1.564886 13 1 0 -3.554095 1.263497 -0.435837 14 1 0 -1.350727 -2.536438 -0.499341 15 1 0 -1.323608 2.557767 0.493944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270170 0.8120080 0.5338942 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8065223246 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000730 -0.000367 0.000296 Ang= 0.10 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95964181 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000567208 -0.001657771 -0.000009350 2 17 -0.000114901 0.000867315 0.000230971 3 17 0.000001098 0.000201487 0.000065715 4 15 -0.000272724 0.000221524 -0.000613717 5 1 0.000037771 0.000008305 -0.000098562 6 15 -0.000438746 0.000399508 -0.000681133 7 1 -0.000030249 -0.000129273 0.000302968 8 6 0.000287390 0.000482958 -0.000146800 9 1 0.000146286 -0.000007228 0.000137270 10 1 -0.000045371 -0.000027926 -0.000075016 11 6 0.000089584 -0.000021159 0.000340865 12 1 0.000030024 0.000078917 -0.000006507 13 1 -0.000062613 -0.000040523 -0.000085936 14 1 -0.000070954 -0.000020956 0.000325277 15 1 -0.000123802 -0.000355180 0.000313957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657771 RMS 0.000372760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516478 RMS 0.000156264 Search for a local minimum. Step number 8 out of a maximum of 98 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 3 4 6 7 8 DE= -7.81D-05 DEPred=-5.43D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.3911D-01 3.0321D-01 Trust test= 1.44D+00 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00366 0.00723 0.01356 0.01954 0.03226 Eigenvalues --- 0.03922 0.04209 0.04746 0.05051 0.05784 Eigenvalues --- 0.06165 0.06588 0.07346 0.07443 0.07478 Eigenvalues --- 0.08541 0.08877 0.09565 0.10757 0.11406 Eigenvalues --- 0.11731 0.12296 0.12981 0.13016 0.13669 Eigenvalues --- 0.17819 0.19091 0.19477 0.20872 0.21099 Eigenvalues --- 0.21395 0.21574 0.22883 0.25849 0.28651 Eigenvalues --- 0.34273 0.34331 0.34547 0.34918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.01024916D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73985 -1.13525 0.39540 Iteration 1 RMS(Cart)= 0.00889030 RMS(Int)= 0.00008513 Iteration 2 RMS(Cart)= 0.00006386 RMS(Int)= 0.00002800 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24407 -0.00052 0.00146 -0.00282 -0.00136 4.24271 R2 4.22561 0.00011 0.00078 0.00183 0.00261 4.22822 R3 4.22719 -0.00015 -0.00099 -0.00117 -0.00217 4.22502 R4 4.22362 0.00002 -0.00248 -0.00087 -0.00337 4.22025 R5 2.67065 0.00006 0.00002 -0.00012 -0.00010 2.67055 R6 3.59692 0.00037 -0.00007 0.00110 0.00105 3.59797 R7 2.67628 0.00045 -0.00151 0.00118 -0.00033 2.67596 R8 2.67083 0.00016 -0.00020 0.00049 0.00029 2.67112 R9 3.59908 0.00006 -0.00012 0.00072 0.00061 3.59969 R10 2.68011 -0.00025 0.00014 -0.00063 -0.00050 2.67961 R11 2.06426 0.00008 0.00033 -0.00021 0.00012 2.06437 R12 2.06875 -0.00007 -0.00037 0.00019 -0.00018 2.06856 R13 2.92285 0.00017 -0.00088 0.00037 -0.00050 2.92235 R14 2.06856 0.00002 -0.00008 0.00028 0.00020 2.06877 R15 2.06460 -0.00004 0.00014 0.00000 0.00013 2.06473 A1 1.79325 0.00011 0.00111 -0.00011 0.00087 1.79412 A2 1.54679 0.00012 0.00121 0.00403 0.00537 1.55216 A3 2.73568 -0.00006 -0.00463 -0.00204 -0.00676 2.72892 A4 1.57909 -0.00024 -0.00266 -0.00151 -0.00426 1.57482 A5 1.51744 0.00005 0.00189 0.00060 0.00254 1.51997 A6 1.96999 0.00007 -0.00539 0.00114 -0.00428 1.96571 A7 1.89721 -0.00008 -0.00196 0.00070 -0.00131 1.89590 A8 2.13025 -0.00014 0.00552 -0.00190 0.00362 2.13387 A9 1.81969 0.00010 -0.00627 -0.00013 -0.00643 1.81326 A10 1.79956 -0.00001 0.00265 -0.00006 0.00261 1.80217 A11 1.81860 0.00010 0.00431 0.00039 0.00472 1.82332 A12 1.99146 -0.00019 -0.00354 -0.00337 -0.00690 1.98455 A13 1.89975 0.00014 0.00005 -0.00030 -0.00030 1.89945 A14 2.10975 0.00010 0.00290 0.00295 0.00585 2.11560 A15 1.82474 -0.00007 0.00094 -0.00067 0.00027 1.82501 A16 1.79838 0.00006 -0.00198 0.00025 -0.00172 1.79665 A17 1.81253 -0.00006 0.00189 0.00105 0.00293 1.81546 A18 1.93703 0.00018 -0.00163 0.00159 -0.00005 1.93698 A19 1.87264 -0.00001 0.00047 -0.00044 0.00004 1.87268 A20 1.88080 -0.00023 0.00005 -0.00012 -0.00005 1.88074 A21 1.89842 -0.00007 0.00005 -0.00019 -0.00015 1.89826 A22 1.94255 0.00012 0.00080 -0.00082 -0.00001 1.94254 A23 1.93134 -0.00001 0.00023 0.00001 0.00024 1.93158 A24 1.87808 0.00019 0.00291 0.00094 0.00386 1.88194 A25 1.87017 -0.00001 -0.00207 -0.00061 -0.00268 1.86748 A26 1.94335 -0.00010 0.00111 -0.00068 0.00042 1.94377 A27 1.93076 -0.00012 -0.00029 -0.00007 -0.00036 1.93040 A28 1.94198 0.00002 -0.00097 0.00067 -0.00031 1.94167 A29 1.89838 0.00002 -0.00070 -0.00029 -0.00099 1.89739 A30 3.34005 0.00022 0.00232 0.00391 0.00624 3.34629 A31 2.75397 0.00010 0.00359 -0.00342 0.00022 2.75419 D1 1.31232 0.00018 0.01813 0.00752 0.02564 1.33796 D2 -2.96104 0.00029 0.00609 0.00845 0.01455 -2.94650 D3 -0.84630 0.00025 0.01462 0.00819 0.02281 -0.82349 D4 -2.22789 0.00008 0.01279 0.00455 0.01734 -2.21055 D5 -0.21807 0.00019 0.00076 0.00548 0.00624 -0.21182 D6 1.89667 0.00015 0.00929 0.00522 0.01451 1.91118 D7 -0.84021 0.00040 0.01216 0.01137 0.02349 -0.81672 D8 1.19011 0.00029 0.01123 0.00830 0.01949 1.20960 D9 -3.00000 0.00041 0.01600 0.01166 0.02763 -2.97236 D10 1.34693 -0.00007 -0.00010 0.00333 0.00326 1.35019 D11 -2.90594 -0.00017 -0.00103 0.00027 -0.00073 -2.90667 D12 -0.81286 -0.00005 0.00374 0.00363 0.00741 -0.80546 D13 -2.22479 -0.00006 0.00216 -0.00146 0.00070 -2.22409 D14 -0.19447 -0.00016 0.00124 -0.00452 -0.00329 -0.19776 D15 1.89861 -0.00004 0.00600 -0.00116 0.00485 1.90346 D16 0.68737 -0.00012 -0.00217 -0.00540 -0.00759 0.67978 D17 -1.38944 -0.00008 -0.00227 -0.00549 -0.00777 -1.39722 D18 2.81982 -0.00004 -0.00077 -0.00438 -0.00516 2.81467 D19 2.79269 -0.00003 -0.01287 -0.00380 -0.01667 2.77602 D20 0.71588 0.00001 -0.01297 -0.00389 -0.01685 0.69903 D21 -1.35804 0.00005 -0.01147 -0.00278 -0.01423 -1.37227 D22 -1.60907 0.00003 -0.01065 -0.00378 -0.01444 -1.62351 D23 2.59731 0.00008 -0.01075 -0.00387 -0.01462 2.58269 D24 0.52339 0.00012 -0.00925 -0.00275 -0.01200 0.51139 D25 2.80041 0.00013 -0.00354 0.00218 -0.00136 2.79904 D26 -1.41089 0.00015 -0.00413 0.00258 -0.00156 -1.41244 D27 0.66938 0.00002 -0.00357 0.00229 -0.00128 0.66810 D28 -1.34819 -0.00006 -0.00716 -0.00233 -0.00950 -1.35769 D29 0.72370 -0.00004 -0.00775 -0.00194 -0.00969 0.71401 D30 2.80397 -0.00017 -0.00719 -0.00223 -0.00942 2.79455 D31 0.53157 -0.00004 -0.00833 -0.00192 -0.01025 0.52132 D32 2.60346 -0.00002 -0.00892 -0.00152 -0.01044 2.59302 D33 -1.59945 -0.00016 -0.00836 -0.00181 -0.01017 -1.60962 D34 -0.83364 0.00010 0.00269 0.00201 0.00470 -0.82894 D35 1.20396 0.00013 0.00174 0.00179 0.00353 1.20749 D36 -2.96695 0.00009 0.00000 0.00182 0.00182 -2.96513 D37 -2.96125 -0.00005 0.00418 0.00063 0.00480 -2.95645 D38 -0.92365 -0.00002 0.00323 0.00040 0.00363 -0.92002 D39 1.18863 -0.00006 0.00148 0.00044 0.00192 1.19055 D40 1.20884 -0.00004 0.00343 0.00142 0.00484 1.21368 D41 -3.03675 -0.00001 0.00248 0.00119 0.00367 -3.03308 D42 -0.92447 -0.00005 0.00073 0.00123 0.00196 -0.92251 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.044076 0.001800 NO RMS Displacement 0.008902 0.001200 NO Predicted change in Energy=-2.290772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.546024 -0.021382 0.023637 2 17 0 -1.896602 -1.693068 0.673309 3 17 0 -1.985435 1.504585 -0.754710 4 15 0 1.130503 -1.492344 -0.132103 5 1 0 1.045392 -2.292764 -1.293657 6 15 0 1.013903 1.558794 0.262645 7 1 0 0.826445 2.374771 1.401512 8 6 0 2.700362 0.719921 0.546708 9 1 0 3.520868 1.406760 0.326713 10 1 0 2.750183 0.438899 1.603484 11 6 0 2.760942 -0.534774 -0.355260 12 1 0 2.822093 -0.248348 -1.410099 13 1 0 3.624918 -1.157168 -0.110384 14 1 0 1.268180 2.501848 -0.765305 15 1 0 1.409080 -2.431944 0.890031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.245143 0.000000 3 Cl 2.237477 3.503158 0.000000 4 P 2.235784 3.138845 4.367871 0.000000 5 H 3.070349 3.589418 4.888378 1.413196 0.000000 6 P 2.233261 4.383411 3.167646 3.078777 4.154223 7 H 3.086059 4.948998 3.648723 4.171212 5.394234 8 C 3.370779 5.193324 4.926061 2.796312 3.898992 9 H 4.321002 6.251244 5.612346 3.785388 4.737094 10 H 3.684122 5.196452 5.396558 3.060282 4.331480 11 C 3.367961 4.908393 5.181375 1.903962 2.629492 12 H 3.667604 5.356668 5.158937 2.458104 2.711063 13 H 4.324897 5.602549 6.243088 2.516927 3.056742 14 H 3.206315 5.448190 3.403036 4.046414 4.828777 15 H 3.222403 3.394178 5.451987 1.416055 2.218138 6 7 8 9 10 6 P 0.000000 7 H 1.413498 0.000000 8 C 1.904873 2.642117 0.000000 9 H 2.512388 3.058130 1.092418 0.000000 10 H 2.463063 2.736633 1.094637 1.777880 0.000000 11 C 2.795887 3.910753 1.546440 2.193657 2.187427 12 H 3.055059 4.332265 2.186654 2.498836 3.091789 13 H 3.785895 4.753092 2.193180 2.602999 2.499987 14 H 1.417987 2.215034 2.635865 2.732457 3.473219 15 H 4.059035 4.868838 3.423380 4.417309 3.247970 11 12 13 14 15 11 C 0.000000 12 H 1.094744 0.000000 13 H 1.092608 1.777567 0.000000 14 H 3.408452 3.223969 4.401310 0.000000 15 H 2.641502 3.472074 2.745145 5.205986 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 0.554037 -0.010906 0.015067 2 17 0 1.956618 1.680388 0.476544 3 17 0 1.947772 -1.685888 -0.493105 4 15 0 -1.050596 1.488989 -0.402306 5 1 0 -0.895164 2.115967 -1.659231 6 15 0 -1.080490 -1.479712 0.413040 7 1 0 -0.963740 -2.135986 1.659496 8 6 0 -2.736202 -0.543655 0.517722 9 1 0 -3.579117 -1.221550 0.364980 10 1 0 -2.805595 -0.116541 1.523202 11 6 0 -2.714113 0.574693 -0.550120 12 1 0 -2.755829 0.146875 -1.556944 13 1 0 -3.556864 1.258676 -0.424697 14 1 0 -1.344788 -2.545897 -0.483667 15 1 0 -1.318366 2.571948 0.469880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257815 0.8121426 0.5345640 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9073384819 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000309 -0.000514 -0.000282 Ang= 0.08 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95968598 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000090009 -0.001400810 -0.000087616 2 17 -0.000034626 0.000868755 0.000094998 3 17 -0.000043448 -0.000019385 0.000118180 4 15 -0.000113476 0.000610288 -0.000692149 5 1 -0.000061785 -0.000259802 0.000025084 6 15 -0.000236906 0.000400821 -0.000341927 7 1 0.000103393 -0.000152813 0.000296398 8 6 0.000125428 0.000575504 -0.000113113 9 1 0.000131276 -0.000046786 0.000121481 10 1 -0.000081964 -0.000042495 -0.000029751 11 6 0.000288604 -0.000095012 0.000193557 12 1 0.000053997 0.000107555 0.000036077 13 1 -0.000130686 -0.000076398 -0.000054213 14 1 -0.000050247 -0.000083480 0.000177399 15 1 -0.000039568 -0.000385941 0.000255597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400810 RMS 0.000332757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597904 RMS 0.000149085 Search for a local minimum. Step number 9 out of a maximum of 98 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 3 4 6 7 8 9 DE= -4.42D-05 DEPred=-2.29D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 5.0993D-01 2.3835D-01 Trust test= 1.93D+00 RLast= 7.95D-02 DXMaxT set to 3.03D-01 ITU= 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00291 0.00710 0.01112 0.01711 0.02784 Eigenvalues --- 0.03907 0.04081 0.04716 0.05052 0.05761 Eigenvalues --- 0.06154 0.06901 0.07357 0.07473 0.07501 Eigenvalues --- 0.08558 0.08874 0.09504 0.10882 0.11618 Eigenvalues --- 0.11766 0.12254 0.12974 0.13080 0.14329 Eigenvalues --- 0.17785 0.19107 0.19546 0.20894 0.21109 Eigenvalues --- 0.21397 0.21620 0.24095 0.26006 0.28733 Eigenvalues --- 0.34272 0.34328 0.34555 0.34865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.12585180D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57912 -2.03229 0.36652 0.08665 Iteration 1 RMS(Cart)= 0.01160314 RMS(Int)= 0.00016903 Iteration 2 RMS(Cart)= 0.00013068 RMS(Int)= 0.00006314 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24271 -0.00060 -0.00533 -0.00158 -0.00691 4.23579 R2 4.22822 -0.00003 0.00353 -0.00051 0.00302 4.23124 R3 4.22502 -0.00001 -0.00305 0.00040 -0.00271 4.22231 R4 4.22025 0.00024 -0.00275 0.00121 -0.00155 4.21871 R5 2.67055 0.00012 0.00011 0.00040 0.00051 2.67106 R6 3.59797 0.00032 0.00275 -0.00052 0.00222 3.60019 R7 2.67596 0.00044 0.00188 -0.00080 0.00108 2.67703 R8 2.67112 0.00013 0.00094 -0.00043 0.00051 2.67163 R9 3.59969 -0.00004 0.00106 -0.00070 0.00041 3.60010 R10 2.67961 -0.00018 -0.00151 0.00061 -0.00090 2.67870 R11 2.06437 0.00005 0.00015 -0.00011 0.00004 2.06441 R12 2.06856 -0.00003 -0.00018 0.00015 -0.00002 2.06854 R13 2.92235 0.00020 0.00045 -0.00024 0.00024 2.92259 R14 2.06877 -0.00001 0.00030 -0.00013 0.00017 2.06894 R15 2.06473 -0.00007 0.00000 -0.00009 -0.00009 2.06464 A1 1.79412 -0.00015 -0.00007 -0.00185 -0.00218 1.79194 A2 1.55216 0.00019 0.00714 0.00327 0.01069 1.56285 A3 2.72892 -0.00014 -0.00642 -0.00377 -0.01040 2.71852 A4 1.57482 0.00010 -0.00564 -0.00007 -0.00588 1.56894 A5 1.51997 -0.00009 0.00260 -0.00062 0.00202 1.52199 A6 1.96571 0.00002 -0.00099 0.00064 -0.00023 1.96548 A7 1.89590 0.00007 -0.00049 0.00119 0.00062 1.89652 A8 2.13387 -0.00012 -0.00085 0.00009 -0.00073 2.13314 A9 1.81326 0.00022 -0.00354 0.00043 -0.00299 1.81027 A10 1.80217 -0.00012 0.00190 -0.00239 -0.00057 1.80161 A11 1.82332 -0.00003 0.00348 0.00003 0.00362 1.82695 A12 1.98455 -0.00009 -0.00831 -0.00106 -0.00937 1.97519 A13 1.89945 0.00017 0.00009 -0.00049 -0.00048 1.89897 A14 2.11560 0.00003 0.00693 0.00122 0.00814 2.12374 A15 1.82501 -0.00020 -0.00107 -0.00211 -0.00321 1.82180 A16 1.79665 0.00010 -0.00067 0.00043 -0.00021 1.79644 A17 1.81546 -0.00005 0.00286 0.00173 0.00457 1.82003 A18 1.93698 0.00021 0.00225 -0.00018 0.00206 1.93905 A19 1.87268 -0.00009 -0.00121 -0.00067 -0.00187 1.87081 A20 1.88074 -0.00014 -0.00031 0.00102 0.00073 1.88147 A21 1.89826 -0.00004 -0.00061 0.00044 -0.00018 1.89809 A22 1.94254 0.00003 0.00062 -0.00081 -0.00019 1.94235 A23 1.93158 0.00002 -0.00080 0.00020 -0.00060 1.93097 A24 1.88194 0.00005 0.00461 -0.00092 0.00364 1.88558 A25 1.86748 0.00004 -0.00219 0.00058 -0.00159 1.86589 A26 1.94377 -0.00009 -0.00054 -0.00100 -0.00154 1.94223 A27 1.93040 -0.00010 -0.00128 0.00071 -0.00057 1.92983 A28 1.94167 0.00007 0.00053 0.00000 0.00056 1.94224 A29 1.89739 0.00001 -0.00123 0.00065 -0.00059 1.89680 A30 3.34629 0.00004 0.00707 0.00141 0.00851 3.35480 A31 2.75419 0.00009 0.00250 0.00425 0.00684 2.76103 D1 1.33796 -0.00002 0.02283 0.00419 0.02705 1.36501 D2 -2.94650 0.00031 0.01789 0.00579 0.02365 -2.92284 D3 -0.82349 0.00024 0.02185 0.00703 0.02881 -0.79468 D4 -2.21055 -0.00018 0.01461 -0.00010 0.01457 -2.19598 D5 -0.21182 0.00014 0.00967 0.00151 0.01118 -0.20065 D6 1.91118 0.00008 0.01364 0.00275 0.01634 1.92752 D7 -0.81672 0.00039 0.02718 0.01053 0.03763 -0.77909 D8 1.20960 0.00020 0.02095 0.00696 0.02784 1.23745 D9 -2.97236 0.00030 0.03019 0.00984 0.03998 -2.93239 D10 1.35019 0.00000 0.00119 -0.00095 0.00028 1.35047 D11 -2.90667 -0.00019 -0.00504 -0.00453 -0.00951 -2.91619 D12 -0.80546 -0.00009 0.00419 -0.00164 0.00262 -0.80283 D13 -2.22409 0.00005 0.00033 0.00209 0.00241 -2.22168 D14 -0.19776 -0.00014 -0.00590 -0.00149 -0.00739 -0.20515 D15 1.90346 -0.00004 0.00334 0.00140 0.00475 1.90820 D16 0.67978 -0.00013 -0.01134 -0.00166 -0.01301 0.66677 D17 -1.39722 -0.00007 -0.01109 -0.00232 -0.01340 -1.41062 D18 2.81467 -0.00006 -0.00795 -0.00290 -0.01085 2.80382 D19 2.77602 0.00005 -0.01440 -0.00012 -0.01457 2.76145 D20 0.69903 0.00011 -0.01415 -0.00078 -0.01496 0.68407 D21 -1.37227 0.00012 -0.01100 -0.00136 -0.01241 -1.38468 D22 -1.62351 -0.00001 -0.01243 -0.00256 -0.01500 -1.63851 D23 2.58269 0.00005 -0.01218 -0.00322 -0.01539 2.56729 D24 0.51139 0.00006 -0.00904 -0.00380 -0.01284 0.49855 D25 2.79904 0.00011 0.00143 0.00101 0.00243 2.80148 D26 -1.41244 0.00013 0.00122 0.00103 0.00225 -1.41020 D27 0.66810 0.00003 -0.00054 0.00146 0.00091 0.66901 D28 -1.35769 -0.00002 -0.00891 -0.00168 -0.01059 -1.36828 D29 0.71401 0.00000 -0.00912 -0.00166 -0.01078 0.70323 D30 2.79455 -0.00009 -0.01088 -0.00123 -0.01212 2.78244 D31 0.52132 0.00000 -0.00899 -0.00133 -0.01033 0.51099 D32 2.59302 0.00002 -0.00921 -0.00131 -0.01052 2.58250 D33 -1.60962 -0.00007 -0.01096 -0.00088 -0.01185 -1.62148 D34 -0.82894 0.00013 0.00685 0.00019 0.00704 -0.82190 D35 1.20749 0.00016 0.00621 0.00074 0.00694 1.21442 D36 -2.96513 0.00017 0.00414 0.00205 0.00618 -2.95895 D37 -2.95645 -0.00005 0.00387 0.00025 0.00412 -2.95233 D38 -0.92002 -0.00002 0.00323 0.00080 0.00402 -0.91600 D39 1.19055 -0.00002 0.00116 0.00210 0.00326 1.19381 D40 1.21368 -0.00004 0.00478 0.00010 0.00488 1.21856 D41 -3.03308 -0.00001 0.00414 0.00065 0.00478 -3.02830 D42 -0.92251 -0.00001 0.00207 0.00196 0.00402 -0.91849 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.058082 0.001800 NO RMS Displacement 0.011631 0.001200 NO Predicted change in Energy=-1.975272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.543882 -0.026877 0.020826 2 17 0 -1.899637 -1.675936 0.704045 3 17 0 -1.983652 1.505652 -0.748506 4 15 0 1.132231 -1.495596 -0.139912 5 1 0 1.053564 -2.284106 -1.310359 6 15 0 1.011776 1.557337 0.253192 7 1 0 0.816774 2.364911 1.397104 8 6 0 2.699236 0.722736 0.545245 9 1 0 3.520534 1.408778 0.325620 10 1 0 2.744756 0.446670 1.603508 11 6 0 2.765015 -0.536709 -0.349933 12 1 0 2.835369 -0.255093 -1.405587 13 1 0 3.626059 -1.159355 -0.095759 14 1 0 1.264025 2.508394 -0.767197 15 1 0 1.402643 -2.447021 0.874235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.241485 0.000000 3 Cl 2.239074 3.498495 0.000000 4 P 2.234352 3.152302 4.368822 0.000000 5 H 3.069034 3.626167 4.889031 1.413465 0.000000 6 P 2.232443 4.374203 3.158902 3.080493 4.147665 7 H 3.076716 4.918096 3.631027 4.167187 5.385145 8 C 3.369681 5.189265 4.920995 2.801060 3.897769 9 H 4.321283 6.247953 5.608850 3.788944 4.732838 10 H 3.680254 5.185062 5.386209 3.067921 4.336806 11 C 3.368411 4.916064 5.184586 1.905139 2.627714 12 H 3.675062 5.374907 5.172518 2.457938 2.701998 13 H 4.322558 5.607125 6.244773 2.516780 3.059093 14 H 3.212026 5.448112 3.399007 4.054971 4.827771 15 H 3.220926 3.395377 5.451963 1.416625 2.218299 6 7 8 9 10 6 P 0.000000 7 H 1.413767 0.000000 8 C 1.905091 2.639331 0.000000 9 H 2.514196 3.061468 1.092437 0.000000 10 H 2.461737 2.727520 1.094625 1.777774 0.000000 11 C 2.796897 3.907324 1.546568 2.193650 2.187093 12 H 3.059729 4.335231 2.186420 2.496997 3.091171 13 H 3.786378 4.747755 2.193662 2.604612 2.498704 14 H 1.417510 2.214683 2.640248 2.737743 3.473256 15 H 4.071038 4.875585 3.440457 4.433241 3.272087 11 12 13 14 15 11 C 0.000000 12 H 1.094835 0.000000 13 H 1.092561 1.777225 0.000000 14 H 3.420487 3.242457 4.413889 0.000000 15 H 2.646495 3.472008 2.746370 5.222035 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 0.552812 -0.003372 0.005678 2 17 0 1.955136 1.677105 0.489144 3 17 0 1.949716 -1.680429 -0.493911 4 15 0 -1.059229 1.486008 -0.413129 5 1 0 -0.919879 2.095765 -1.680671 6 15 0 -1.069736 -1.481687 0.412771 7 1 0 -0.935803 -2.123837 1.665145 8 6 0 -2.729651 -0.554361 0.531603 9 1 0 -3.571670 -1.235076 0.386515 10 1 0 -2.790897 -0.128381 1.538079 11 6 0 -2.722886 0.565690 -0.534846 12 1 0 -2.777671 0.138719 -1.541502 13 1 0 -3.564735 1.248537 -0.398101 14 1 0 -1.333618 -2.559275 -0.469558 15 1 0 -1.317258 2.581676 0.446964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269336 0.8112240 0.5352092 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0590583439 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000048 -0.000850 -0.001488 Ang= -0.20 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95972921 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000163298 -0.000557012 -0.000132821 2 17 -0.000043304 0.000463236 0.000028954 3 17 -0.000053636 -0.000196326 0.000058137 4 15 0.000049470 0.000565342 -0.000484125 5 1 -0.000093512 -0.000313938 0.000084262 6 15 -0.000021468 0.000288120 0.000141817 7 1 0.000158563 -0.000115906 0.000147763 8 6 -0.000091396 0.000244164 -0.000052714 9 1 0.000058875 -0.000015332 0.000065493 10 1 -0.000056215 -0.000030941 -0.000007451 11 6 0.000242930 -0.000141599 -0.000015785 12 1 0.000052938 0.000083067 0.000076259 13 1 -0.000087738 -0.000039994 0.000001700 14 1 -0.000012258 -0.000035125 0.000013748 15 1 0.000060049 -0.000197757 0.000074763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565342 RMS 0.000193702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354008 RMS 0.000114378 Search for a local minimum. Step number 10 out of a maximum of 98 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 3 4 6 7 8 9 10 DE= -4.32D-05 DEPred=-1.98D-05 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0993D-01 3.0093D-01 Trust test= 2.19D+00 RLast= 1.00D-01 DXMaxT set to 3.03D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00260 0.00681 0.01038 0.01579 0.02589 Eigenvalues --- 0.03895 0.04056 0.04700 0.05054 0.05735 Eigenvalues --- 0.06132 0.06767 0.07394 0.07474 0.07533 Eigenvalues --- 0.08596 0.08876 0.09395 0.10947 0.11708 Eigenvalues --- 0.11814 0.12331 0.12948 0.13112 0.13807 Eigenvalues --- 0.17918 0.19128 0.19535 0.20918 0.21126 Eigenvalues --- 0.21396 0.21638 0.23742 0.25297 0.27773 Eigenvalues --- 0.34286 0.34324 0.34553 0.34749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.59912294D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02326 -1.67560 0.30215 0.76098 -0.41080 Iteration 1 RMS(Cart)= 0.00715045 RMS(Int)= 0.00006877 Iteration 2 RMS(Cart)= 0.00005178 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23579 -0.00031 -0.00532 -0.00046 -0.00578 4.23001 R2 4.23124 -0.00012 0.00109 -0.00161 -0.00052 4.23072 R3 4.22231 0.00011 -0.00073 0.00054 -0.00019 4.22212 R4 4.21871 0.00029 0.00107 0.00094 0.00200 4.22070 R5 2.67106 0.00010 0.00038 0.00039 0.00077 2.67183 R6 3.60019 0.00008 0.00090 0.00026 0.00118 3.60137 R7 2.67703 0.00021 0.00103 0.00023 0.00126 2.67829 R8 2.67163 0.00002 0.00018 -0.00007 0.00011 2.67174 R9 3.60010 -0.00008 0.00006 -0.00039 -0.00032 3.59978 R10 2.67870 -0.00002 -0.00023 0.00007 -0.00016 2.67854 R11 2.06441 0.00003 -0.00031 0.00037 0.00006 2.06447 R12 2.06854 -0.00001 0.00035 -0.00035 0.00000 2.06854 R13 2.92259 0.00011 0.00052 0.00010 0.00062 2.92321 R14 2.06894 -0.00006 0.00013 -0.00035 -0.00022 2.06872 R15 2.06464 -0.00004 -0.00016 -0.00003 -0.00019 2.06445 A1 1.79194 -0.00028 -0.00280 -0.00027 -0.00302 1.78892 A2 1.56285 0.00015 0.00727 0.00078 0.00808 1.57093 A3 2.71852 -0.00020 -0.00500 -0.00296 -0.00795 2.71057 A4 1.56894 0.00035 -0.00161 0.00190 0.00039 1.56932 A5 1.52199 -0.00013 -0.00031 0.00046 0.00015 1.52214 A6 1.96548 -0.00001 0.00343 -0.00139 0.00204 1.96752 A7 1.89652 0.00014 0.00216 -0.00051 0.00163 1.89815 A8 2.13314 -0.00004 -0.00355 0.00217 -0.00138 2.13176 A9 1.81027 0.00021 0.00222 0.00072 0.00293 1.81320 A10 1.80161 -0.00013 -0.00313 -0.00082 -0.00395 1.79766 A11 1.82695 -0.00015 -0.00051 -0.00025 -0.00077 1.82617 A12 1.97519 0.00002 -0.00369 0.00058 -0.00312 1.97207 A13 1.89897 0.00006 -0.00073 -0.00052 -0.00125 1.89772 A14 2.12374 0.00000 0.00350 0.00035 0.00386 2.12760 A15 1.82180 -0.00015 -0.00328 -0.00034 -0.00362 1.81818 A16 1.79644 0.00006 0.00128 -0.00022 0.00105 1.79749 A17 1.82003 -0.00003 0.00229 0.00002 0.00235 1.82238 A18 1.93905 0.00008 0.00201 -0.00050 0.00150 1.94054 A19 1.87081 -0.00010 -0.00150 -0.00041 -0.00190 1.86890 A20 1.88147 0.00004 0.00089 0.00050 0.00139 1.88286 A21 1.89809 0.00001 0.00013 -0.00027 -0.00013 1.89796 A22 1.94235 -0.00005 -0.00133 0.00128 -0.00005 1.94229 A23 1.93097 0.00002 -0.00018 -0.00068 -0.00087 1.93010 A24 1.88558 -0.00008 -0.00037 0.00036 0.00001 1.88559 A25 1.86589 0.00008 0.00057 0.00073 0.00130 1.86719 A26 1.94223 -0.00002 -0.00202 0.00024 -0.00178 1.94044 A27 1.92983 -0.00004 0.00039 -0.00070 -0.00032 1.92951 A28 1.94224 0.00006 0.00095 -0.00062 0.00034 1.94258 A29 1.89680 0.00000 0.00044 0.00003 0.00047 1.89728 A30 3.35480 -0.00013 0.00447 0.00052 0.00505 3.35985 A31 2.76103 -0.00004 0.00220 -0.00405 -0.00187 2.75916 D1 1.36501 -0.00009 0.00683 0.00359 0.01040 1.37541 D2 -2.92284 0.00025 0.01275 0.00338 0.01612 -2.90672 D3 -0.79468 0.00015 0.01122 0.00426 0.01548 -0.77920 D4 -2.19598 -0.00030 0.00090 0.00044 0.00134 -2.19464 D5 -0.20065 0.00004 0.00681 0.00023 0.00706 -0.19359 D6 1.92752 -0.00006 0.00529 0.00110 0.00642 1.93394 D7 -0.77909 0.00023 0.01911 0.00443 0.02354 -0.75554 D8 1.23745 0.00010 0.01246 0.00402 0.01649 1.25394 D9 -2.93239 0.00011 0.01779 0.00385 0.02162 -2.91076 D10 1.35047 0.00009 0.00094 0.00456 0.00549 1.35595 D11 -2.91619 -0.00004 -0.00570 0.00415 -0.00157 -2.91775 D12 -0.80283 -0.00003 -0.00038 0.00397 0.00357 -0.79927 D13 -2.22168 0.00008 0.00061 0.00048 0.00110 -2.22058 D14 -0.20515 -0.00005 -0.00604 0.00007 -0.00595 -0.21110 D15 1.90820 -0.00004 -0.00071 -0.00011 -0.00082 1.90739 D16 0.66677 -0.00008 -0.00686 -0.00047 -0.00734 0.65943 D17 -1.41062 -0.00004 -0.00742 -0.00023 -0.00767 -1.41828 D18 2.80382 -0.00007 -0.00718 -0.00084 -0.00803 2.79579 D19 2.76145 0.00009 -0.00069 -0.00194 -0.00263 2.75882 D20 0.68407 0.00014 -0.00125 -0.00170 -0.00296 0.68111 D21 -1.38468 0.00010 -0.00101 -0.00231 -0.00332 -1.38801 D22 -1.63851 -0.00003 -0.00350 -0.00266 -0.00615 -1.64466 D23 2.56729 0.00001 -0.00406 -0.00242 -0.00648 2.56081 D24 0.49855 -0.00002 -0.00382 -0.00303 -0.00685 0.49169 D25 2.80148 0.00006 0.00409 0.00133 0.00542 2.80690 D26 -1.41020 0.00005 0.00449 0.00047 0.00495 -1.40525 D27 0.66901 0.00004 0.00393 -0.00028 0.00363 0.67264 D28 -1.36828 0.00003 -0.00241 0.00156 -0.00084 -1.36912 D29 0.70323 0.00002 -0.00201 0.00070 -0.00131 0.70192 D30 2.78244 0.00002 -0.00257 -0.00005 -0.00262 2.77982 D31 0.51099 0.00003 -0.00136 0.00121 -0.00014 0.51085 D32 2.58250 0.00003 -0.00097 0.00035 -0.00062 2.58189 D33 -1.62148 0.00002 -0.00152 -0.00040 -0.00193 -1.62341 D34 -0.82190 0.00007 0.00213 0.00002 0.00214 -0.81976 D35 1.21442 0.00009 0.00281 0.00072 0.00353 1.21795 D36 -2.95895 0.00011 0.00428 -0.00013 0.00414 -2.95481 D37 -2.95233 -0.00003 -0.00011 -0.00049 -0.00061 -2.95293 D38 -0.91600 0.00000 0.00057 0.00021 0.00078 -0.91522 D39 1.19381 0.00001 0.00204 -0.00064 0.00139 1.19520 D40 1.21856 -0.00002 0.00074 -0.00055 0.00018 1.21874 D41 -3.02830 0.00001 0.00142 0.00015 0.00157 -3.02673 D42 -0.91849 0.00002 0.00288 -0.00070 0.00218 -0.91630 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.042429 0.001800 NO RMS Displacement 0.007165 0.001200 NO Predicted change in Energy=-5.445258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.543911 -0.029161 0.020554 2 17 0 -1.901830 -1.662640 0.726497 3 17 0 -1.985721 1.499528 -0.751793 4 15 0 1.133413 -1.495573 -0.147082 5 1 0 1.055156 -2.283565 -1.318398 6 15 0 1.011027 1.557779 0.249264 7 1 0 0.815899 2.360863 1.396382 8 6 0 2.697693 0.723402 0.545399 9 1 0 3.520543 1.409001 0.330069 10 1 0 2.738127 0.446739 1.603711 11 6 0 2.767852 -0.536583 -0.349258 12 1 0 2.844928 -0.254972 -1.404322 13 1 0 3.626232 -1.160437 -0.089534 14 1 0 1.263092 2.511724 -0.768353 15 1 0 1.402310 -2.452319 0.863387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.238427 0.000000 3 Cl 2.238800 3.491660 0.000000 4 P 2.234251 3.162871 4.366383 0.000000 5 H 3.071179 3.648412 4.886693 1.413874 0.000000 6 P 2.233499 4.368477 3.160064 3.081400 4.149149 7 H 3.074769 4.901364 3.633954 4.165956 5.384978 8 C 3.368948 5.184747 4.921325 2.801848 3.900451 9 H 4.322487 6.244538 5.612268 3.789803 4.736098 10 H 3.674865 5.171864 5.382518 3.068054 4.338856 11 C 3.370758 4.922518 5.186929 1.905762 2.631447 12 H 3.683135 5.390142 5.180659 2.459477 2.706633 13 H 4.322267 5.610488 6.245639 2.515904 3.062998 14 H 3.216167 5.447626 3.402881 4.057243 4.831210 15 H 3.220223 3.399952 5.450198 1.417292 2.215667 6 7 8 9 10 6 P 0.000000 7 H 1.413824 0.000000 8 C 1.904921 2.635641 0.000000 9 H 2.515220 3.059112 1.092472 0.000000 10 H 2.460042 2.720628 1.094624 1.777720 0.000000 11 C 2.798395 3.905454 1.546898 2.193928 2.186753 12 H 3.063267 4.336300 2.186391 2.496672 3.090642 13 H 3.787186 4.743993 2.194122 2.605619 2.497764 14 H 1.417424 2.215585 2.642370 2.742009 3.473698 15 H 4.075677 4.877980 3.444465 4.436342 3.276740 11 12 13 14 15 11 C 0.000000 12 H 1.094718 0.000000 13 H 1.092459 1.777350 0.000000 14 H 3.425218 3.249810 4.419275 0.000000 15 H 2.646745 3.471597 2.742781 5.227206 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 0.552499 0.000102 0.002010 2 17 0 1.954737 1.672275 0.500128 3 17 0 1.952736 -1.673261 -0.499408 4 15 0 -1.064250 1.482267 -0.423652 5 1 0 -0.930091 2.087157 -1.694537 6 15 0 -1.065815 -1.482527 0.416002 7 1 0 -0.926875 -2.115163 1.672730 8 6 0 -2.726107 -0.556999 0.540700 9 1 0 -3.569134 -1.238396 0.404694 10 1 0 -2.779866 -0.127156 1.545961 11 6 0 -2.728672 0.560067 -0.529369 12 1 0 -2.792568 0.129799 -1.533955 13 1 0 -3.568580 1.244009 -0.387084 14 1 0 -1.330681 -2.566068 -0.458571 15 1 0 -1.319579 2.585221 0.429001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290664 0.8091375 0.5358621 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0670945972 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000384 -0.000789 Ang= -0.10 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95974834 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000048437 0.000019174 -0.000259901 2 17 -0.000037704 0.000082257 0.000039515 3 17 -0.000035000 -0.000114808 0.000052588 4 15 0.000034062 0.000137690 -0.000111292 5 1 -0.000035418 -0.000106979 0.000028919 6 15 -0.000035443 0.000062869 0.000204885 7 1 0.000068503 -0.000036865 0.000048653 8 6 -0.000031962 -0.000036890 -0.000056324 9 1 0.000004056 -0.000003517 0.000028286 10 1 -0.000009390 -0.000008290 0.000026231 11 6 0.000036347 -0.000041169 -0.000039030 12 1 0.000030015 0.000028348 0.000010693 13 1 -0.000005612 0.000001558 0.000000222 14 1 0.000006166 0.000027979 0.000016247 15 1 0.000059819 -0.000011359 0.000010308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259901 RMS 0.000069498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217238 RMS 0.000054325 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.91D-05 DEPred=-5.45D-06 R= 3.51D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 5.0993D-01 1.5972D-01 Trust test= 3.51D+00 RLast= 5.32D-02 DXMaxT set to 3.03D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00298 0.00693 0.00961 0.01526 0.02331 Eigenvalues --- 0.03774 0.04118 0.04653 0.05037 0.05644 Eigenvalues --- 0.05991 0.06134 0.07370 0.07478 0.07531 Eigenvalues --- 0.08501 0.08823 0.09307 0.10450 0.11248 Eigenvalues --- 0.11766 0.11952 0.12531 0.12982 0.13183 Eigenvalues --- 0.17902 0.19069 0.19364 0.20769 0.21084 Eigenvalues --- 0.21372 0.21476 0.22004 0.24868 0.27852 Eigenvalues --- 0.34269 0.34330 0.34549 0.34780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.01116883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24526 0.00133 -0.87591 0.78366 -0.15434 Iteration 1 RMS(Cart)= 0.00185671 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23001 -0.00002 -0.00139 0.00028 -0.00110 4.22891 R2 4.23072 -0.00007 -0.00083 -0.00016 -0.00099 4.22973 R3 4.22212 0.00008 0.00050 0.00021 0.00073 4.22285 R4 4.22070 0.00009 0.00145 -0.00006 0.00139 4.22209 R5 2.67183 0.00003 0.00031 -0.00003 0.00028 2.67211 R6 3.60137 -0.00002 -0.00010 0.00001 -0.00009 3.60127 R7 2.67829 0.00004 0.00010 0.00031 0.00041 2.67870 R8 2.67174 0.00000 -0.00016 0.00012 -0.00004 2.67170 R9 3.59978 0.00000 -0.00039 0.00043 0.00002 3.59980 R10 2.67854 0.00002 0.00024 -0.00009 0.00015 2.67869 R11 2.06447 0.00000 -0.00002 0.00002 0.00000 2.06448 R12 2.06854 0.00002 0.00006 0.00002 0.00008 2.06862 R13 2.92321 0.00000 0.00017 -0.00003 0.00012 2.92334 R14 2.06872 -0.00001 -0.00014 0.00005 -0.00009 2.06862 R15 2.06445 0.00000 -0.00009 0.00004 -0.00005 2.06440 A1 1.78892 -0.00014 -0.00140 -0.00016 -0.00148 1.78744 A2 1.57093 0.00002 0.00164 -0.00012 0.00141 1.57234 A3 2.71057 -0.00016 -0.00158 -0.00130 -0.00280 2.70777 A4 1.56932 0.00022 0.00091 0.00047 0.00142 1.57074 A5 1.52214 -0.00005 -0.00060 0.00021 -0.00042 1.52172 A6 1.96752 -0.00001 0.00139 0.00026 0.00161 1.96913 A7 1.89815 0.00007 0.00087 -0.00023 0.00069 1.89884 A8 2.13176 0.00001 -0.00085 -0.00016 -0.00101 2.13075 A9 1.81320 0.00007 0.00202 0.00009 0.00207 1.81527 A10 1.79766 -0.00003 -0.00205 0.00042 -0.00161 1.79605 A11 1.82617 -0.00010 -0.00103 -0.00037 -0.00144 1.82473 A12 1.97207 0.00004 0.00042 -0.00012 0.00029 1.97236 A13 1.89772 -0.00001 -0.00038 -0.00013 -0.00046 1.89725 A14 2.12760 0.00001 0.00001 0.00056 0.00057 2.12817 A15 1.81818 -0.00004 -0.00142 0.00019 -0.00122 1.81696 A16 1.79749 0.00000 0.00067 -0.00029 0.00037 1.79786 A17 1.82238 -0.00001 0.00041 -0.00025 0.00017 1.82255 A18 1.94054 -0.00001 0.00023 0.00005 0.00029 1.94083 A19 1.86890 -0.00005 -0.00061 -0.00009 -0.00069 1.86821 A20 1.88286 0.00008 0.00061 0.00019 0.00079 1.88365 A21 1.89796 0.00001 0.00012 -0.00031 -0.00019 1.89777 A22 1.94229 -0.00003 -0.00017 0.00020 0.00003 1.94232 A23 1.93010 -0.00001 -0.00020 -0.00005 -0.00025 1.92986 A24 1.88559 -0.00008 -0.00100 -0.00002 -0.00100 1.88459 A25 1.86719 0.00004 0.00099 0.00017 0.00115 1.86834 A26 1.94044 0.00002 -0.00072 0.00027 -0.00045 1.94000 A27 1.92951 0.00003 0.00017 0.00003 0.00020 1.92971 A28 1.94258 0.00000 0.00011 -0.00023 -0.00013 1.94244 A29 1.89728 -0.00001 0.00047 -0.00020 0.00028 1.89756 A30 3.35985 -0.00012 0.00024 -0.00028 -0.00007 3.35978 A31 2.75916 0.00001 0.00075 0.00039 0.00110 2.76026 D1 1.37541 -0.00001 -0.00149 0.00036 -0.00113 1.37428 D2 -2.90672 0.00011 0.00224 0.00048 0.00274 -2.90398 D3 -0.77920 0.00005 0.00090 -0.00039 0.00055 -0.77865 D4 -2.19464 -0.00016 -0.00308 -0.00096 -0.00406 -2.19870 D5 -0.19359 -0.00005 0.00065 -0.00084 -0.00019 -0.19378 D6 1.93394 -0.00011 -0.00069 -0.00170 -0.00239 1.93155 D7 -0.75554 0.00006 0.00343 0.00135 0.00480 -0.75074 D8 1.25394 0.00003 0.00173 0.00143 0.00318 1.25712 D9 -2.91076 0.00001 0.00202 0.00139 0.00343 -2.90734 D10 1.35595 0.00003 0.00035 0.00042 0.00075 1.35671 D11 -2.91775 0.00000 -0.00135 0.00050 -0.00087 -2.91862 D12 -0.79927 -0.00002 -0.00105 0.00046 -0.00062 -0.79989 D13 -2.22058 0.00007 0.00074 0.00082 0.00156 -2.21902 D14 -0.21110 0.00004 -0.00097 0.00090 -0.00006 -0.21116 D15 1.90739 0.00002 -0.00067 0.00086 0.00019 1.90757 D16 0.65943 0.00001 -0.00051 0.00064 0.00013 0.65956 D17 -1.41828 0.00000 -0.00071 0.00052 -0.00020 -1.41848 D18 2.79579 -0.00003 -0.00149 0.00051 -0.00098 2.79481 D19 2.75882 0.00006 0.00255 0.00088 0.00345 2.76228 D20 0.68111 0.00005 0.00235 0.00076 0.00312 0.68423 D21 -1.38801 0.00003 0.00157 0.00075 0.00234 -1.38567 D22 -1.64466 0.00002 0.00069 0.00124 0.00194 -1.64272 D23 2.56081 0.00001 0.00049 0.00112 0.00161 2.56242 D24 0.49169 -0.00002 -0.00029 0.00111 0.00082 0.49252 D25 2.80690 0.00001 0.00169 -0.00029 0.00140 2.80830 D26 -1.40525 -0.00001 0.00160 -0.00069 0.00091 -1.40434 D27 0.67264 0.00000 0.00135 -0.00069 0.00066 0.67331 D28 -1.36912 0.00003 0.00124 -0.00039 0.00085 -1.36827 D29 0.70192 0.00001 0.00114 -0.00079 0.00036 0.70228 D30 2.77982 0.00001 0.00090 -0.00079 0.00011 2.77993 D31 0.51085 0.00001 0.00161 -0.00073 0.00088 0.51173 D32 2.58189 -0.00001 0.00151 -0.00112 0.00039 2.58227 D33 -1.62341 0.00000 0.00127 -0.00113 0.00014 -1.62326 D34 -0.81976 0.00001 -0.00041 -0.00006 -0.00047 -0.82023 D35 1.21795 0.00003 0.00029 0.00014 0.00044 1.21839 D36 -2.95481 0.00003 0.00108 -0.00024 0.00084 -2.95397 D37 -2.95293 -0.00002 -0.00099 -0.00037 -0.00137 -2.95430 D38 -0.91522 0.00000 -0.00030 -0.00016 -0.00046 -0.91568 D39 1.19520 0.00000 0.00049 -0.00055 -0.00006 1.19515 D40 1.21874 -0.00001 -0.00089 -0.00008 -0.00098 1.21777 D41 -3.02673 0.00001 -0.00019 0.00012 -0.00007 -3.02680 D42 -0.91630 0.00001 0.00059 -0.00026 0.00033 -0.91597 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006748 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-1.806812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544437 -0.029043 0.018619 2 17 0 -1.902307 -1.659669 0.729388 3 17 0 -1.988369 1.497769 -0.751951 4 15 0 1.133839 -1.494951 -0.149055 5 1 0 1.055430 -2.287136 -1.317706 6 15 0 1.010948 1.558277 0.248829 7 1 0 0.816873 2.359698 1.397262 8 6 0 2.697094 0.722924 0.545238 9 1 0 3.520553 1.408471 0.332078 10 1 0 2.735857 0.445090 1.603350 11 6 0 2.768556 -0.536362 -0.350412 12 1 0 2.847248 -0.254093 -1.405131 13 1 0 3.626299 -1.160570 -0.089545 14 1 0 1.263857 2.513271 -0.767702 15 1 0 1.403368 -2.449889 0.863258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237843 0.000000 3 Cl 2.238274 3.488722 0.000000 4 P 2.234638 3.164960 4.366696 0.000000 5 H 3.073162 3.651372 4.889816 1.414020 0.000000 6 P 2.234235 4.367284 3.162455 3.081495 4.152495 7 H 3.075696 4.898501 3.637502 4.165319 5.387118 8 C 3.369022 5.183160 4.923073 2.800853 3.902062 9 H 4.323061 6.243297 5.615276 3.789163 4.738791 10 H 3.673759 5.167822 5.382740 3.066128 4.338371 11 C 3.371867 4.923896 5.189148 1.905712 2.633567 12 H 3.685274 5.393523 5.184482 2.460331 2.711369 13 H 4.322857 5.611171 6.247403 2.515494 3.063805 14 H 3.217389 5.447871 3.407120 4.057766 4.836306 15 H 3.219916 3.401449 5.449476 1.417509 2.214533 6 7 8 9 10 6 P 0.000000 7 H 1.413803 0.000000 8 C 1.904931 2.634427 0.000000 9 H 2.515451 3.057669 1.092473 0.000000 10 H 2.459517 2.718584 1.094667 1.777634 0.000000 11 C 2.799248 3.905201 1.546964 2.194007 2.186665 12 H 3.064680 4.336788 2.186561 2.497069 3.090667 13 H 3.787702 4.742970 2.194065 2.605555 2.497383 14 H 1.417502 2.215953 2.642598 2.742769 3.473622 15 H 4.073931 4.874553 3.441163 4.433009 3.271722 11 12 13 14 15 11 C 0.000000 12 H 1.094669 0.000000 13 H 1.092433 1.777466 0.000000 14 H 3.426151 3.251422 4.420196 0.000000 15 H 2.645434 3.471585 2.740730 5.226132 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 0.552542 0.000570 0.000271 2 17 0 1.953273 1.671939 0.502687 3 17 0 1.956171 -1.669629 -0.499860 4 15 0 -1.066632 1.480783 -0.425001 5 1 0 -0.933269 2.090079 -1.694027 6 15 0 -1.064814 -1.483522 0.416730 7 1 0 -0.925834 -2.113927 1.674550 8 6 0 -2.725306 -0.558418 0.542075 9 1 0 -3.568454 -1.240181 0.408663 10 1 0 -2.777310 -0.127359 1.546953 11 6 0 -2.730580 0.557649 -0.529121 12 1 0 -2.796160 0.126589 -1.533206 13 1 0 -3.570398 1.241387 -0.385526 14 1 0 -1.330004 -2.568306 -0.456326 15 1 0 -1.323307 2.582180 0.429617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300905 0.8083091 0.5358967 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0172766637 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000012 -0.000497 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975139 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000058265 0.000077769 -0.000115525 2 17 -0.000018270 -0.000011025 0.000025495 3 17 0.000001034 -0.000030964 0.000002383 4 15 -0.000024683 -0.000073449 -0.000050406 5 1 -0.000003558 0.000003744 -0.000005900 6 15 -0.000052050 -0.000025631 0.000086111 7 1 0.000005588 -0.000018413 0.000029107 8 6 0.000029480 -0.000051904 -0.000028392 9 1 -0.000007489 0.000008527 0.000015674 10 1 0.000006817 -0.000010401 0.000012723 11 6 -0.000041153 0.000009848 -0.000003386 12 1 0.000004970 0.000016039 -0.000006475 13 1 0.000014890 0.000004952 -0.000015663 14 1 0.000002026 0.000048854 0.000047676 15 1 0.000024134 0.000052055 0.000006578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115525 RMS 0.000036861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081377 RMS 0.000022676 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.05D-06 DEPred=-1.81D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0993D-01 3.8491D-02 Trust test= 1.69D+00 RLast= 1.28D-02 DXMaxT set to 3.03D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00278 0.00667 0.00962 0.01753 0.01801 Eigenvalues --- 0.03389 0.04164 0.04677 0.05054 0.05735 Eigenvalues --- 0.06124 0.06211 0.07320 0.07487 0.07521 Eigenvalues --- 0.08314 0.08633 0.09252 0.09498 0.11194 Eigenvalues --- 0.11776 0.11916 0.12662 0.13049 0.13266 Eigenvalues --- 0.17630 0.19060 0.19288 0.20765 0.21083 Eigenvalues --- 0.21393 0.21545 0.22411 0.24616 0.27933 Eigenvalues --- 0.34264 0.34332 0.34551 0.34810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.07970907D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67811 -0.69145 -0.13366 0.33465 -0.18766 Iteration 1 RMS(Cart)= 0.00154308 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22891 0.00003 0.00009 -0.00014 -0.00005 4.22886 R2 4.22973 -0.00002 -0.00062 -0.00007 -0.00069 4.22903 R3 4.22285 0.00001 0.00049 -0.00027 0.00021 4.22307 R4 4.22209 -0.00002 0.00051 -0.00018 0.00032 4.22242 R5 2.67211 -0.00001 0.00009 -0.00006 0.00002 2.67213 R6 3.60127 -0.00001 -0.00021 0.00002 -0.00019 3.60109 R7 2.67870 -0.00001 0.00004 -0.00001 0.00003 2.67873 R8 2.67170 0.00000 -0.00005 0.00005 0.00001 2.67171 R9 3.59980 0.00002 0.00007 0.00013 0.00020 3.60000 R10 2.67869 0.00001 0.00014 -0.00001 0.00013 2.67882 R11 2.06448 0.00000 0.00002 0.00000 0.00001 2.06449 R12 2.06862 0.00001 0.00002 0.00002 0.00005 2.06867 R13 2.92334 0.00000 -0.00005 0.00001 -0.00003 2.92330 R14 2.06862 0.00000 -0.00005 0.00003 -0.00002 2.06860 R15 2.06440 0.00001 0.00001 0.00001 0.00002 2.06442 A1 1.78744 -0.00001 -0.00048 0.00015 -0.00036 1.78708 A2 1.57234 -0.00003 0.00028 -0.00007 0.00025 1.57259 A3 2.70777 -0.00008 -0.00153 -0.00065 -0.00220 2.70557 A4 1.57074 0.00006 0.00102 0.00016 0.00117 1.57191 A5 1.52172 0.00001 -0.00011 0.00011 0.00002 1.52175 A6 1.96913 0.00000 0.00029 0.00050 0.00079 1.96992 A7 1.89884 -0.00001 0.00011 -0.00024 -0.00015 1.89869 A8 2.13075 0.00001 0.00012 -0.00061 -0.00049 2.13026 A9 1.81527 0.00002 0.00060 0.00023 0.00083 1.81610 A10 1.79605 0.00002 -0.00046 0.00037 -0.00009 1.79596 A11 1.82473 -0.00003 -0.00061 -0.00016 -0.00077 1.82396 A12 1.97236 0.00001 0.00032 -0.00031 0.00002 1.97238 A13 1.89725 -0.00002 -0.00028 0.00004 -0.00026 1.89699 A14 2.12817 0.00002 0.00024 0.00045 0.00069 2.12886 A15 1.81696 0.00002 -0.00026 0.00012 -0.00014 1.81682 A16 1.79786 -0.00002 -0.00006 -0.00014 -0.00020 1.79766 A17 1.82255 -0.00001 -0.00004 -0.00019 -0.00023 1.82231 A18 1.94083 -0.00002 -0.00014 0.00000 -0.00014 1.94069 A19 1.86821 0.00000 -0.00016 0.00008 -0.00009 1.86812 A20 1.88365 0.00002 0.00040 -0.00021 0.00020 1.88385 A21 1.89777 0.00000 -0.00013 0.00003 -0.00010 1.89767 A22 1.94232 0.00001 0.00004 0.00008 0.00013 1.94245 A23 1.92986 -0.00002 -0.00002 0.00001 -0.00001 1.92984 A24 1.88459 -0.00002 -0.00049 0.00003 -0.00046 1.88413 A25 1.86834 0.00001 0.00049 -0.00002 0.00047 1.86881 A26 1.94000 0.00001 0.00003 -0.00002 0.00000 1.93999 A27 1.92971 0.00002 0.00016 -0.00005 0.00011 1.92982 A28 1.94244 -0.00002 -0.00024 0.00011 -0.00013 1.94231 A29 1.89756 -0.00001 0.00008 -0.00005 0.00003 1.89759 A30 3.35978 -0.00004 -0.00019 0.00007 -0.00011 3.35967 A31 2.76026 -0.00001 -0.00019 -0.00016 -0.00034 2.75992 D1 1.37428 0.00003 -0.00007 -0.00048 -0.00056 1.37373 D2 -2.90398 0.00005 0.00090 -0.00007 0.00082 -2.90316 D3 -0.77865 0.00000 0.00021 -0.00100 -0.00079 -0.77944 D4 -2.19870 -0.00005 -0.00166 -0.00114 -0.00280 -2.20150 D5 -0.19378 -0.00003 -0.00069 -0.00073 -0.00142 -0.19520 D6 1.93155 -0.00008 -0.00138 -0.00165 -0.00304 1.92851 D7 -0.75074 0.00001 0.00182 0.00084 0.00265 -0.74809 D8 1.25712 0.00002 0.00151 0.00083 0.00233 1.25945 D9 -2.90734 0.00001 0.00135 0.00096 0.00229 -2.90504 D10 1.35671 0.00002 0.00101 0.00080 0.00181 1.35852 D11 -2.91862 0.00004 0.00069 0.00079 0.00148 -2.91713 D12 -0.79989 0.00002 0.00053 0.00091 0.00145 -0.79844 D13 -2.21902 0.00002 0.00082 0.00059 0.00142 -2.21760 D14 -0.21116 0.00003 0.00051 0.00058 0.00109 -0.21006 D15 1.90757 0.00002 0.00035 0.00071 0.00106 1.90863 D16 0.65956 0.00002 0.00068 0.00082 0.00149 0.66106 D17 -1.41848 0.00000 0.00048 0.00087 0.00135 -1.41713 D18 2.79481 0.00000 0.00007 0.00096 0.00102 2.79583 D19 2.76228 0.00003 0.00139 0.00140 0.00279 2.76507 D20 0.68423 0.00001 0.00119 0.00146 0.00265 0.68688 D21 -1.38567 0.00000 0.00078 0.00154 0.00233 -1.38334 D22 -1.64272 0.00004 0.00089 0.00184 0.00272 -1.64000 D23 2.56242 0.00002 0.00069 0.00189 0.00258 2.56500 D24 0.49252 0.00002 0.00028 0.00197 0.00226 0.49477 D25 2.80830 0.00000 0.00026 -0.00037 -0.00010 2.80819 D26 -1.40434 -0.00001 -0.00007 -0.00028 -0.00035 -1.40470 D27 0.67331 -0.00002 0.00003 -0.00034 -0.00031 0.67300 D28 -1.36827 0.00001 0.00036 -0.00065 -0.00029 -1.36855 D29 0.70228 0.00000 0.00003 -0.00056 -0.00054 0.70174 D30 2.77993 -0.00001 0.00012 -0.00061 -0.00049 2.77944 D31 0.51173 -0.00001 0.00019 -0.00083 -0.00063 0.51109 D32 2.58227 -0.00002 -0.00014 -0.00074 -0.00088 2.58139 D33 -1.62326 -0.00003 -0.00004 -0.00079 -0.00084 -1.62410 D34 -0.82023 -0.00001 -0.00050 -0.00030 -0.00080 -0.82103 D35 1.21839 0.00000 -0.00011 -0.00033 -0.00044 1.21795 D36 -2.95397 0.00000 -0.00005 -0.00036 -0.00041 -2.95438 D37 -2.95430 -0.00001 -0.00062 -0.00022 -0.00084 -2.95514 D38 -0.91568 0.00000 -0.00023 -0.00025 -0.00048 -0.91616 D39 1.19515 0.00000 -0.00018 -0.00027 -0.00045 1.19469 D40 1.21777 -0.00001 -0.00047 -0.00032 -0.00080 1.21697 D41 -3.02680 0.00001 -0.00008 -0.00036 -0.00044 -3.02723 D42 -0.91597 0.00000 -0.00003 -0.00038 -0.00041 -0.91638 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006013 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-5.651396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544479 -0.028731 0.017181 2 17 0 -1.902242 -1.658114 0.730913 3 17 0 -1.988895 1.496204 -0.755133 4 15 0 1.133887 -1.494820 -0.149491 5 1 0 1.055427 -2.289596 -1.316393 6 15 0 1.010939 1.558507 0.249393 7 1 0 0.816938 2.358392 1.398913 8 6 0 2.696954 0.722392 0.545095 9 1 0 3.520500 1.408086 0.332706 10 1 0 2.735565 0.443686 1.603009 11 6 0 2.768368 -0.536170 -0.351544 12 1 0 2.846768 -0.253186 -1.406081 13 1 0 3.626286 -1.160394 -0.091249 14 1 0 1.264688 2.515068 -0.765546 15 1 0 1.404105 -2.447538 0.864748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237816 0.000000 3 Cl 2.237908 3.487917 0.000000 4 P 2.234750 3.165416 4.366325 0.000000 5 H 3.074025 3.652128 4.890317 1.414032 0.000000 6 P 2.234407 4.366364 3.164168 3.081725 4.154704 7 H 3.075873 4.896170 3.640876 4.164763 5.388280 8 C 3.368942 5.182079 4.924079 2.800296 3.902797 9 H 4.322969 6.242298 5.616458 3.788838 4.740144 10 H 3.673789 5.165982 5.384158 3.065034 4.337811 11 C 3.371707 4.923928 5.188928 1.905613 2.634313 12 H 3.684646 5.393854 5.183410 2.460616 2.713653 13 H 4.322927 5.611443 6.247280 2.515409 3.063558 14 H 3.218177 5.448328 3.409398 4.059043 4.840663 15 H 3.219623 3.401916 5.448813 1.417523 2.214474 6 7 8 9 10 6 P 0.000000 7 H 1.413806 0.000000 8 C 1.905039 2.634381 0.000000 9 H 2.515445 3.057634 1.092481 0.000000 10 H 2.459560 2.718250 1.094691 1.777599 0.000000 11 C 2.799527 3.905210 1.546945 2.194090 2.186658 12 H 3.064816 4.336882 2.186616 2.497424 3.090732 13 H 3.787941 4.742876 2.193963 2.605382 2.497392 14 H 1.417568 2.215832 2.642509 2.742309 3.473350 15 H 4.072055 4.871043 3.438327 4.430354 3.267567 11 12 13 14 15 11 C 0.000000 12 H 1.094657 0.000000 13 H 1.092443 1.777486 0.000000 14 H 3.426734 3.252153 4.420502 0.000000 15 H 2.644600 3.471761 2.740211 5.225395 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 0.552509 0.000416 -0.000378 2 17 0 1.952393 1.671732 0.504446 3 17 0 1.957356 -1.668076 -0.501149 4 15 0 -1.067127 1.480200 -0.425967 5 1 0 -0.933552 2.091577 -1.693982 6 15 0 -1.064563 -1.483540 0.418585 7 1 0 -0.925722 -2.111451 1.677672 8 6 0 -2.725193 -0.558225 0.542175 9 1 0 -3.568210 -1.240357 0.409768 10 1 0 -2.777373 -0.125739 1.546457 11 6 0 -2.730518 0.556322 -0.530577 12 1 0 -2.795474 0.123938 -1.534121 13 1 0 -3.570739 1.239827 -0.388166 14 1 0 -1.330152 -2.570228 -0.452087 15 1 0 -1.325148 2.580153 0.430128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303163 0.8079758 0.5360326 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0101812369 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000041 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975304 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000051176 0.000026779 -0.000033307 2 17 -0.000004693 -0.000019989 -0.000002158 3 17 0.000006509 0.000018728 -0.000010696 4 15 -0.000033534 -0.000078720 -0.000024289 5 1 0.000003694 0.000028686 -0.000016509 6 15 -0.000023682 -0.000043225 0.000004382 7 1 -0.000009210 -0.000020033 0.000035343 8 6 0.000036582 -0.000011956 0.000002985 9 1 -0.000007715 -0.000000651 0.000009013 10 1 0.000009319 -0.000013565 -0.000000033 11 6 -0.000021639 0.000017638 0.000009840 12 1 -0.000009986 0.000012637 -0.000011199 13 1 0.000009286 0.000001439 -0.000021781 14 1 -0.000016120 0.000042316 0.000054249 15 1 0.000010014 0.000039918 0.000004161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078720 RMS 0.000025392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041745 RMS 0.000014237 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.64D-06 DEPred=-5.65D-07 R= 2.91D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 5.0993D-01 3.1649D-02 Trust test= 2.91D+00 RLast= 1.05D-02 DXMaxT set to 3.03D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00282 0.00527 0.00733 0.01257 0.02069 Eigenvalues --- 0.03290 0.04173 0.04714 0.05046 0.05698 Eigenvalues --- 0.06111 0.06394 0.07400 0.07488 0.07537 Eigenvalues --- 0.08518 0.08809 0.09339 0.09613 0.11257 Eigenvalues --- 0.11708 0.11908 0.12437 0.12812 0.13154 Eigenvalues --- 0.17870 0.19081 0.19349 0.20892 0.21105 Eigenvalues --- 0.21388 0.21547 0.22585 0.24285 0.27807 Eigenvalues --- 0.34275 0.34339 0.34544 0.34772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.14108705D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.50848 -1.76222 0.14499 0.15924 -0.05049 Iteration 1 RMS(Cart)= 0.00241763 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22886 0.00002 0.00048 -0.00018 0.00030 4.22916 R2 4.22903 0.00001 -0.00058 0.00026 -0.00032 4.22872 R3 4.22307 -0.00001 0.00002 -0.00010 -0.00009 4.22298 R4 4.22242 -0.00004 -0.00016 0.00008 -0.00008 4.22234 R5 2.67213 -0.00001 -0.00010 -0.00003 -0.00013 2.67201 R6 3.60109 0.00001 -0.00027 0.00003 -0.00025 3.60084 R7 2.67873 -0.00001 -0.00015 0.00006 -0.00009 2.67864 R8 2.67171 0.00001 0.00003 0.00005 0.00008 2.67179 R9 3.60000 0.00001 0.00036 0.00004 0.00040 3.60040 R10 2.67882 0.00000 0.00013 -0.00003 0.00010 2.67891 R11 2.06449 0.00000 0.00002 -0.00003 -0.00001 2.06447 R12 2.06867 0.00000 0.00005 -0.00004 0.00001 2.06867 R13 2.92330 0.00000 -0.00014 0.00004 -0.00010 2.92320 R14 2.06860 0.00001 0.00002 0.00000 0.00002 2.06862 R15 2.06442 0.00000 0.00006 -0.00001 0.00004 2.06446 A1 1.78708 0.00003 0.00006 0.00018 0.00022 1.78730 A2 1.57259 -0.00002 -0.00032 -0.00001 -0.00031 1.57228 A3 2.70557 -0.00002 -0.00227 -0.00003 -0.00231 2.70326 A4 1.57191 -0.00001 0.00107 -0.00008 0.00098 1.57289 A5 1.52175 0.00001 0.00022 -0.00014 0.00008 1.52183 A6 1.96992 0.00000 0.00056 0.00027 0.00083 1.97076 A7 1.89869 -0.00001 -0.00054 0.00007 -0.00048 1.89821 A8 2.13026 0.00000 -0.00037 -0.00033 -0.00070 2.12956 A9 1.81610 0.00000 0.00026 0.00012 0.00038 1.81647 A10 1.79596 0.00002 0.00067 0.00004 0.00071 1.79667 A11 1.82396 -0.00001 -0.00053 -0.00013 -0.00065 1.82331 A12 1.97238 -0.00001 -0.00018 -0.00027 -0.00044 1.97194 A13 1.89699 0.00000 -0.00016 0.00024 0.00008 1.89707 A14 2.12886 0.00001 0.00089 0.00002 0.00090 2.12976 A15 1.81682 0.00001 0.00033 -0.00013 0.00019 1.81702 A16 1.79766 -0.00001 -0.00052 0.00001 -0.00050 1.79716 A17 1.82231 0.00000 -0.00042 0.00011 -0.00031 1.82201 A18 1.94069 -0.00001 -0.00035 0.00006 -0.00029 1.94040 A19 1.86812 0.00001 0.00016 0.00012 0.00027 1.86839 A20 1.88385 0.00000 -0.00001 -0.00009 -0.00010 1.88375 A21 1.89767 0.00000 -0.00009 0.00006 -0.00003 1.89764 A22 1.94245 0.00002 0.00019 -0.00009 0.00010 1.94255 A23 1.92984 -0.00002 0.00011 -0.00005 0.00005 1.92990 A24 1.88413 0.00000 -0.00025 -0.00003 -0.00029 1.88384 A25 1.86881 -0.00001 0.00020 -0.00018 0.00002 1.86883 A26 1.93999 0.00000 0.00023 -0.00001 0.00021 1.94021 A27 1.92982 0.00002 0.00012 -0.00005 0.00007 1.92989 A28 1.94231 -0.00001 -0.00017 0.00020 0.00003 1.94235 A29 1.89759 0.00000 -0.00010 0.00006 -0.00004 1.89755 A30 3.35967 0.00001 -0.00026 0.00017 -0.00009 3.35958 A31 2.75992 0.00000 -0.00025 0.00016 -0.00008 2.75984 D1 1.37373 0.00002 -0.00032 -0.00093 -0.00125 1.37248 D2 -2.90316 0.00000 -0.00002 -0.00059 -0.00061 -2.90377 D3 -0.77944 -0.00002 -0.00156 -0.00097 -0.00253 -0.78197 D4 -2.20150 -0.00001 -0.00260 -0.00095 -0.00355 -2.20505 D5 -0.19520 -0.00002 -0.00230 -0.00060 -0.00290 -0.19811 D6 1.92851 -0.00004 -0.00385 -0.00098 -0.00483 1.92369 D7 -0.74809 0.00000 0.00212 0.00044 0.00255 -0.74553 D8 1.25945 0.00001 0.00232 0.00028 0.00259 1.26204 D9 -2.90504 0.00001 0.00226 0.00067 0.00293 -2.90211 D10 1.35852 0.00002 0.00195 0.00067 0.00263 1.36115 D11 -2.91713 0.00003 0.00215 0.00051 0.00267 -2.91447 D12 -0.79844 0.00003 0.00209 0.00091 0.00300 -0.79544 D13 -2.21760 0.00001 0.00174 0.00075 0.00249 -2.21511 D14 -0.21006 0.00002 0.00193 0.00059 0.00253 -0.20754 D15 1.90863 0.00003 0.00188 0.00099 0.00287 1.91150 D16 0.66106 0.00002 0.00236 0.00048 0.00283 0.66389 D17 -1.41713 0.00000 0.00224 0.00065 0.00290 -1.41424 D18 2.79583 0.00001 0.00212 0.00070 0.00281 2.79864 D19 2.76507 0.00001 0.00289 0.00089 0.00377 2.76885 D20 0.68688 -0.00001 0.00277 0.00107 0.00384 0.69072 D21 -1.38334 0.00000 0.00265 0.00111 0.00376 -1.37959 D22 -1.64000 0.00003 0.00353 0.00093 0.00445 -1.63555 D23 2.56500 0.00002 0.00341 0.00110 0.00452 2.56952 D24 0.49477 0.00002 0.00329 0.00115 0.00444 0.49921 D25 2.80819 0.00000 -0.00098 -0.00065 -0.00163 2.80656 D26 -1.40470 0.00000 -0.00119 -0.00047 -0.00166 -1.40636 D27 0.67300 -0.00002 -0.00099 -0.00052 -0.00150 0.67149 D28 -1.36855 -0.00001 -0.00109 -0.00091 -0.00200 -1.37055 D29 0.70174 0.00000 -0.00130 -0.00073 -0.00203 0.69971 D30 2.77944 -0.00002 -0.00110 -0.00077 -0.00187 2.77756 D31 0.51109 -0.00001 -0.00168 -0.00090 -0.00258 0.50851 D32 2.58139 -0.00001 -0.00189 -0.00072 -0.00262 2.57878 D33 -1.62410 -0.00003 -0.00169 -0.00077 -0.00246 -1.62656 D34 -0.82103 0.00000 -0.00097 0.00012 -0.00085 -0.82188 D35 1.21795 0.00000 -0.00081 -0.00014 -0.00096 1.21699 D36 -2.95438 0.00000 -0.00097 0.00003 -0.00094 -2.95532 D37 -2.95514 0.00000 -0.00065 0.00016 -0.00048 -2.95563 D38 -0.91616 0.00000 -0.00049 -0.00010 -0.00059 -0.91676 D39 1.19469 0.00000 -0.00065 0.00008 -0.00058 1.19412 D40 1.21697 0.00000 -0.00073 0.00018 -0.00055 1.21642 D41 -3.02723 0.00000 -0.00057 -0.00008 -0.00066 -3.02789 D42 -0.91638 0.00000 -0.00073 0.00009 -0.00064 -0.91702 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009098 0.001800 NO RMS Displacement 0.002418 0.001200 NO Predicted change in Energy=-4.587564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544396 -0.028370 0.015012 2 17 0 -1.902170 -1.657132 0.730632 3 17 0 -1.988377 1.495388 -0.759947 4 15 0 1.133804 -1.494873 -0.149039 5 1 0 1.055725 -2.292922 -1.313649 6 15 0 1.010904 1.558433 0.250549 7 1 0 0.816281 2.355660 1.401861 8 6 0 2.697199 0.721834 0.544632 9 1 0 3.520477 1.407772 0.332026 10 1 0 2.736779 0.442397 1.602321 11 6 0 2.767777 -0.536018 -0.352977 12 1 0 2.844540 -0.252323 -1.407456 13 1 0 3.626305 -1.160151 -0.094384 14 1 0 1.265281 2.517909 -0.761549 15 1 0 1.404679 -2.443817 0.868491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237974 0.000000 3 Cl 2.237740 3.488214 0.000000 4 P 2.234704 3.165010 4.366106 0.000000 5 H 3.074723 3.651364 4.891260 1.413964 0.000000 6 P 2.234364 4.365357 3.165559 3.081794 4.157121 7 H 3.075449 4.893160 3.644116 4.163258 5.388937 8 C 3.369161 5.181532 4.924930 2.799853 3.903383 9 H 4.322753 6.241604 5.616720 3.788532 4.741137 10 H 3.675225 5.166015 5.386668 3.064279 4.337141 11 C 3.370996 4.923364 5.187796 1.905482 2.634525 12 H 3.682181 5.392232 5.179850 2.460520 2.715272 13 H 4.322921 5.611745 6.246560 2.515470 3.062297 14 H 3.218930 5.448882 3.410548 4.061388 4.846939 15 H 3.218960 3.401930 5.448116 1.417475 2.215011 6 7 8 9 10 6 P 0.000000 7 H 1.413849 0.000000 8 C 1.905249 2.634783 0.000000 9 H 2.515411 3.058711 1.092473 0.000000 10 H 2.459973 2.718285 1.094695 1.777576 0.000000 11 C 2.799566 3.905073 1.546892 2.194107 2.186652 12 H 3.064317 4.336781 2.186627 2.497720 3.090793 13 H 3.788139 4.742985 2.193957 2.605235 2.497644 14 H 1.417619 2.215461 2.642420 2.741208 3.472886 15 H 4.068773 4.864738 3.434653 4.427091 3.262396 11 12 13 14 15 11 C 0.000000 12 H 1.094669 0.000000 13 H 1.092467 1.777488 0.000000 14 H 3.427958 3.253527 4.421274 0.000000 15 H 2.643808 3.472143 2.740538 5.224479 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 0.552513 0.000145 -0.000975 2 17 0 1.951499 1.671882 0.505644 3 17 0 1.957870 -1.667485 -0.502437 4 15 0 -1.067142 1.479953 -0.426160 5 1 0 -0.933181 2.094094 -1.692723 6 15 0 -1.064355 -1.483085 0.421098 7 1 0 -0.925528 -2.107228 1.682106 8 6 0 -2.725568 -0.557929 0.541226 9 1 0 -3.568027 -1.240681 0.408526 10 1 0 -2.779509 -0.124055 1.544819 11 6 0 -2.729643 0.555015 -0.533118 12 1 0 -2.792166 0.121183 -1.536203 13 1 0 -3.570739 1.238047 -0.393442 14 1 0 -1.329817 -2.572884 -0.445800 15 1 0 -1.326952 2.577188 0.432797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301992 0.8078629 0.5361760 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0154885251 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 0.000072 -0.000091 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975456 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000009399 -0.000051350 0.000047705 2 17 -0.000004357 -0.000000363 -0.000038709 3 17 0.000015131 0.000035187 -0.000009284 4 15 -0.000014367 -0.000009004 -0.000007487 5 1 -0.000000542 0.000014824 -0.000020118 6 15 0.000026034 -0.000005234 -0.000046985 7 1 -0.000001585 -0.000030043 0.000042295 8 6 0.000007527 0.000027712 0.000020570 9 1 -0.000000711 -0.000005038 0.000008144 10 1 0.000001923 -0.000013578 -0.000004159 11 6 0.000012845 0.000000428 -0.000002513 12 1 -0.000011215 0.000014967 -0.000007296 13 1 -0.000005502 0.000000995 -0.000016704 14 1 -0.000037699 0.000024833 0.000045271 15 1 0.000003118 -0.000004335 -0.000010730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051350 RMS 0.000021760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053328 RMS 0.000013771 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.52D-06 DEPred=-4.59D-07 R= 3.32D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.0993D-01 5.1980D-02 Trust test= 3.32D+00 RLast= 1.73D-02 DXMaxT set to 3.03D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00261 0.00360 0.00712 0.01181 0.01968 Eigenvalues --- 0.03273 0.04201 0.04675 0.05013 0.05552 Eigenvalues --- 0.05907 0.06139 0.07364 0.07495 0.07523 Eigenvalues --- 0.08469 0.09025 0.09286 0.10414 0.11136 Eigenvalues --- 0.11848 0.11915 0.12439 0.12981 0.13256 Eigenvalues --- 0.18188 0.19052 0.19460 0.20849 0.21091 Eigenvalues --- 0.21346 0.21454 0.21941 0.24785 0.27952 Eigenvalues --- 0.34268 0.34355 0.34559 0.34800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.82726794D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89253 -1.62301 0.77522 -0.01476 -0.02998 Iteration 1 RMS(Cart)= 0.00158374 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22916 -0.00001 0.00008 -0.00004 0.00004 4.22920 R2 4.22872 0.00002 0.00016 -0.00013 0.00003 4.22874 R3 4.22298 -0.00001 -0.00021 0.00005 -0.00016 4.22282 R4 4.22234 -0.00001 -0.00019 0.00017 -0.00001 4.22232 R5 2.67201 0.00000 -0.00009 0.00003 -0.00007 2.67194 R6 3.60084 0.00002 -0.00005 -0.00001 -0.00006 3.60078 R7 2.67864 0.00001 -0.00004 0.00005 0.00001 2.67864 R8 2.67179 0.00001 0.00007 0.00001 0.00008 2.67186 R9 3.60040 -0.00001 0.00020 -0.00006 0.00013 3.60053 R10 2.67891 -0.00001 -0.00001 -0.00002 -0.00002 2.67889 R11 2.06447 0.00000 -0.00002 0.00001 -0.00001 2.06446 R12 2.06867 -0.00001 -0.00002 0.00000 -0.00003 2.06865 R13 2.92320 0.00001 -0.00004 0.00007 0.00003 2.92323 R14 2.06862 0.00000 0.00002 0.00000 0.00003 2.06865 R15 2.06446 -0.00001 0.00002 -0.00002 0.00000 2.06446 A1 1.78730 0.00004 0.00030 0.00013 0.00043 1.78773 A2 1.57228 0.00000 -0.00015 -0.00004 -0.00019 1.57209 A3 2.70326 0.00003 -0.00082 0.00017 -0.00065 2.70261 A4 1.57289 -0.00005 0.00009 0.00001 0.00010 1.57298 A5 1.52183 0.00000 0.00004 -0.00004 0.00001 1.52184 A6 1.97076 0.00000 0.00030 -0.00005 0.00025 1.97100 A7 1.89821 -0.00001 -0.00024 -0.00001 -0.00025 1.89796 A8 2.12956 0.00000 -0.00035 0.00014 -0.00021 2.12935 A9 1.81647 -0.00001 -0.00009 0.00009 0.00000 1.81647 A10 1.79667 0.00000 0.00051 -0.00015 0.00036 1.79703 A11 1.82331 0.00001 -0.00011 -0.00002 -0.00012 1.82319 A12 1.97194 -0.00001 -0.00049 -0.00002 -0.00051 1.97143 A13 1.89707 0.00001 0.00020 0.00008 0.00028 1.89735 A14 2.12976 -0.00002 0.00044 -0.00014 0.00030 2.13007 A15 1.81702 -0.00001 0.00011 -0.00010 0.00002 1.81703 A16 1.79716 0.00000 -0.00026 0.00002 -0.00024 1.79692 A17 1.82201 0.00002 -0.00003 0.00017 0.00014 1.82215 A18 1.94040 0.00001 -0.00009 -0.00002 -0.00011 1.94029 A19 1.86839 0.00001 0.00022 -0.00005 0.00017 1.86856 A20 1.88375 -0.00001 -0.00016 0.00007 -0.00009 1.88366 A21 1.89764 0.00000 0.00003 -0.00001 0.00002 1.89766 A22 1.94255 0.00001 -0.00001 0.00000 -0.00001 1.94254 A23 1.92990 0.00000 0.00002 0.00000 0.00002 1.92992 A24 1.88384 0.00001 0.00003 -0.00002 0.00002 1.88386 A25 1.86883 -0.00001 -0.00024 0.00002 -0.00021 1.86862 A26 1.94021 0.00000 0.00012 -0.00003 0.00009 1.94030 A27 1.92989 0.00000 -0.00002 0.00000 -0.00002 1.92987 A28 1.94235 0.00000 0.00013 -0.00002 0.00011 1.94245 A29 1.89755 0.00000 -0.00003 0.00004 0.00001 1.89755 A30 3.35958 0.00004 0.00015 0.00009 0.00024 3.35982 A31 2.75984 0.00000 0.00017 -0.00039 -0.00022 2.75962 D1 1.37248 -0.00002 -0.00045 -0.00072 -0.00117 1.37130 D2 -2.90377 -0.00004 -0.00054 -0.00065 -0.00119 -2.90496 D3 -0.78197 -0.00003 -0.00119 -0.00058 -0.00177 -0.78374 D4 -2.20505 0.00001 -0.00126 -0.00054 -0.00180 -2.20685 D5 -0.19811 0.00000 -0.00135 -0.00047 -0.00182 -0.19993 D6 1.92369 0.00001 -0.00200 -0.00040 -0.00240 1.92129 D7 -0.74553 0.00000 0.00126 0.00037 0.00163 -0.74390 D8 1.26204 0.00000 0.00125 0.00028 0.00153 1.26357 D9 -2.90211 0.00002 0.00174 0.00049 0.00223 -2.89988 D10 1.36115 0.00002 0.00122 0.00096 0.00219 1.36334 D11 -2.91447 0.00001 0.00121 0.00088 0.00209 -2.91238 D12 -0.79544 0.00004 0.00170 0.00109 0.00279 -0.79264 D13 -2.21511 0.00001 0.00129 0.00059 0.00188 -2.21322 D14 -0.20754 0.00000 0.00128 0.00051 0.00179 -0.20575 D15 1.91150 0.00003 0.00177 0.00071 0.00249 1.91398 D16 0.66389 0.00000 0.00122 0.00030 0.00153 0.66542 D17 -1.41424 0.00000 0.00136 0.00030 0.00166 -1.41257 D18 2.79864 0.00001 0.00148 0.00025 0.00173 2.80037 D19 2.76885 0.00000 0.00140 0.00029 0.00169 2.77054 D20 0.69072 0.00000 0.00154 0.00029 0.00183 0.69255 D21 -1.37959 0.00000 0.00166 0.00023 0.00189 -1.37769 D22 -1.63555 0.00000 0.00189 0.00015 0.00204 -1.63350 D23 2.56952 0.00000 0.00202 0.00015 0.00218 2.57169 D24 0.49921 0.00001 0.00214 0.00010 0.00224 0.50145 D25 2.80656 0.00000 -0.00115 -0.00042 -0.00157 2.80499 D26 -1.40636 0.00000 -0.00103 -0.00047 -0.00150 -1.40786 D27 0.67149 -0.00001 -0.00098 -0.00045 -0.00143 0.67006 D28 -1.37055 -0.00001 -0.00156 -0.00046 -0.00202 -1.37257 D29 0.69971 -0.00001 -0.00144 -0.00051 -0.00195 0.69776 D30 2.77756 -0.00002 -0.00139 -0.00049 -0.00188 2.77568 D31 0.50851 0.00000 -0.00181 -0.00041 -0.00222 0.50629 D32 2.57878 0.00000 -0.00169 -0.00046 -0.00216 2.57662 D33 -1.62656 -0.00001 -0.00163 -0.00045 -0.00208 -1.62864 D34 -0.82188 0.00000 -0.00013 0.00009 -0.00004 -0.82192 D35 1.21699 0.00000 -0.00040 0.00011 -0.00030 1.21670 D36 -2.95532 0.00000 -0.00038 0.00014 -0.00023 -2.95555 D37 -2.95563 0.00000 0.00010 0.00006 0.00017 -2.95546 D38 -0.91676 0.00000 -0.00018 0.00008 -0.00009 -0.91685 D39 1.19412 0.00000 -0.00015 0.00012 -0.00003 1.19409 D40 1.21642 0.00000 0.00006 0.00007 0.00013 1.21655 D41 -3.02789 0.00000 -0.00022 0.00009 -0.00013 -3.02802 D42 -0.91702 0.00000 -0.00019 0.00013 -0.00007 -0.91709 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005825 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-1.672294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544378 -0.028296 0.014044 2 17 0 -1.902497 -1.656929 0.729376 3 17 0 -1.987242 1.495463 -0.763030 4 15 0 1.133718 -1.494982 -0.148293 5 1 0 1.055806 -2.294660 -1.311753 6 15 0 1.010882 1.558265 0.251397 7 1 0 0.815906 2.353519 1.404064 8 6 0 2.697564 0.721806 0.544113 9 1 0 3.520514 1.407870 0.330683 10 1 0 2.738232 0.442362 1.601744 11 6 0 2.767415 -0.536016 -0.353623 12 1 0 2.842955 -0.252245 -1.408185 13 1 0 3.626289 -1.160086 -0.096037 14 1 0 1.264759 2.519772 -0.758881 15 1 0 1.404886 -2.442057 0.870903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237997 0.000000 3 Cl 2.237753 3.488843 0.000000 4 P 2.234621 3.164670 4.365896 0.000000 5 H 3.074855 3.650269 4.891448 1.413928 0.000000 6 P 2.234356 4.365056 3.165716 3.081746 4.158183 7 H 3.074991 4.891688 3.645572 4.161944 5.388764 8 C 3.369542 5.182014 4.924894 2.799855 3.903674 9 H 4.322751 6.241874 5.615982 3.788503 4.741424 10 H 3.676662 5.167632 5.388069 3.064375 4.337086 11 C 3.370599 4.923151 5.186645 1.905450 2.634473 12 H 3.680614 5.390883 5.177018 2.460328 2.715633 13 H 4.322908 5.612098 6.245683 2.515512 3.061472 14 H 3.219168 5.448967 3.409507 4.063033 4.850575 15 H 3.218708 3.402241 5.447966 1.417478 2.215303 6 7 8 9 10 6 P 0.000000 7 H 1.413890 0.000000 8 C 1.905320 2.634889 0.000000 9 H 2.515384 3.059624 1.092466 0.000000 10 H 2.460166 2.717892 1.094681 1.777574 0.000000 11 C 2.799549 3.904775 1.546908 2.194111 2.186673 12 H 3.064090 4.336781 2.186636 2.497744 3.090812 13 H 3.788205 4.742781 2.194046 2.605316 2.497788 14 H 1.417607 2.215274 2.642614 2.740785 3.472651 15 H 4.067137 4.860937 3.433341 4.426020 3.260646 11 12 13 14 15 11 C 0.000000 12 H 1.094684 0.000000 13 H 1.092464 1.777503 0.000000 14 H 3.429293 3.255207 4.422391 0.000000 15 H 2.643660 3.472399 2.740995 5.224516 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 0.552607 0.000026 -0.000919 2 17 0 1.951736 1.671680 0.505679 3 17 0 1.957098 -1.668105 -0.503198 4 15 0 -1.066678 1.480203 -0.425799 5 1 0 -0.932126 2.095719 -1.691591 6 15 0 -1.064556 -1.482489 0.422498 7 1 0 -0.926060 -2.104096 1.684840 8 6 0 -2.726152 -0.557547 0.540073 9 1 0 -3.568226 -1.240561 0.406340 10 1 0 -2.781712 -0.123316 1.543409 11 6 0 -2.728858 0.554982 -0.534728 12 1 0 -2.789627 0.120704 -1.537745 13 1 0 -3.570323 1.237896 -0.396730 14 1 0 -1.329208 -2.574306 -0.442085 15 1 0 -1.327312 2.576133 0.434579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2299856 0.8079117 0.5362313 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0201194183 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000032 0.000101 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975521 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000018882 -0.000062292 0.000052980 2 17 -0.000019059 0.000007116 -0.000045648 3 17 0.000005576 0.000025976 0.000001452 4 15 0.000002220 0.000023948 0.000004393 5 1 -0.000003010 0.000005092 -0.000019437 6 15 0.000022463 0.000024017 -0.000037683 7 1 0.000008134 -0.000030882 0.000037625 8 6 -0.000008548 0.000013062 0.000007740 9 1 0.000002985 -0.000006299 0.000010290 10 1 -0.000001177 -0.000014196 0.000001024 11 6 0.000011094 -0.000001173 -0.000012324 12 1 -0.000003580 0.000015501 -0.000000763 13 1 -0.000003403 0.000002074 -0.000009833 14 1 -0.000036504 0.000016476 0.000034822 15 1 0.000003927 -0.000018420 -0.000024637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062292 RMS 0.000021746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046494 RMS 0.000012154 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -6.52D-07 DEPred=-1.67D-07 R= 3.90D+00 Trust test= 3.90D+00 RLast= 1.11D-02 DXMaxT set to 3.03D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00200 0.00296 0.00707 0.01138 0.01860 Eigenvalues --- 0.03221 0.04173 0.04577 0.05009 0.05548 Eigenvalues --- 0.05808 0.06130 0.07327 0.07488 0.07516 Eigenvalues --- 0.08386 0.08896 0.09282 0.09727 0.11125 Eigenvalues --- 0.11896 0.12012 0.12466 0.13131 0.13261 Eigenvalues --- 0.17647 0.19040 0.19270 0.20745 0.21070 Eigenvalues --- 0.21370 0.21464 0.21955 0.23943 0.27800 Eigenvalues --- 0.34267 0.34344 0.34545 0.34799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.91520314D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.91544 -2.50963 0.42648 0.33290 -0.16519 Iteration 1 RMS(Cart)= 0.00183142 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22920 -0.00001 -0.00027 0.00017 -0.00010 4.22910 R2 4.22874 0.00001 0.00019 0.00005 0.00024 4.22898 R3 4.22282 0.00000 -0.00016 0.00001 -0.00015 4.22267 R4 4.22232 0.00001 0.00020 -0.00003 0.00016 4.22248 R5 2.67194 0.00000 -0.00001 -0.00001 -0.00002 2.67192 R6 3.60078 0.00001 0.00005 -0.00009 -0.00004 3.60074 R7 2.67864 0.00001 0.00013 -0.00006 0.00007 2.67871 R8 2.67186 0.00000 0.00009 -0.00003 0.00007 2.67193 R9 3.60053 -0.00001 -0.00001 0.00007 0.00006 3.60059 R10 2.67889 -0.00001 -0.00010 0.00000 -0.00010 2.67879 R11 2.06446 0.00000 -0.00002 0.00001 -0.00001 2.06445 R12 2.06865 0.00000 -0.00005 0.00002 -0.00003 2.06862 R13 2.92323 0.00000 0.00014 -0.00010 0.00005 2.92328 R14 2.06865 0.00000 0.00003 -0.00002 0.00000 2.06866 R15 2.06446 0.00000 -0.00005 0.00003 -0.00002 2.06444 A1 1.78773 0.00001 0.00051 -0.00015 0.00036 1.78809 A2 1.57209 0.00001 0.00001 0.00000 0.00002 1.57211 A3 2.70261 0.00005 0.00004 0.00023 0.00027 2.70288 A4 1.57298 -0.00004 -0.00036 -0.00006 -0.00042 1.57257 A5 1.52184 0.00000 -0.00010 0.00006 -0.00004 1.52179 A6 1.97100 0.00000 0.00011 -0.00003 0.00008 1.97108 A7 1.89796 0.00000 -0.00006 -0.00004 -0.00011 1.89785 A8 2.12935 0.00000 -0.00008 0.00013 0.00005 2.12940 A9 1.81647 -0.00001 -0.00002 -0.00005 -0.00007 1.81640 A10 1.79703 -0.00001 0.00002 -0.00002 0.00000 1.79703 A11 1.82319 0.00001 0.00004 0.00000 0.00004 1.82322 A12 1.97143 0.00000 -0.00067 0.00001 -0.00066 1.97077 A13 1.89735 0.00000 0.00045 -0.00006 0.00039 1.89774 A14 2.13007 -0.00002 0.00003 -0.00002 0.00000 2.13007 A15 1.81703 -0.00001 -0.00026 -0.00006 -0.00032 1.81671 A16 1.79692 0.00000 -0.00006 -0.00004 -0.00010 1.79682 A17 1.82215 0.00002 0.00052 0.00017 0.00069 1.82284 A18 1.94029 0.00001 0.00003 0.00000 0.00002 1.94031 A19 1.86856 0.00000 0.00006 -0.00004 0.00002 1.86859 A20 1.88366 0.00000 -0.00001 0.00014 0.00013 1.88379 A21 1.89766 0.00000 0.00004 -0.00004 0.00000 1.89766 A22 1.94254 0.00000 -0.00009 -0.00001 -0.00010 1.94244 A23 1.92992 0.00000 -0.00003 -0.00004 -0.00007 1.92985 A24 1.88386 0.00001 0.00011 -0.00002 0.00010 1.88395 A25 1.86862 0.00000 -0.00031 0.00010 -0.00021 1.86841 A26 1.94030 0.00000 -0.00002 0.00006 0.00003 1.94033 A27 1.92987 -0.00001 -0.00007 0.00001 -0.00006 1.92981 A28 1.94245 0.00000 0.00018 -0.00012 0.00006 1.94251 A29 1.89755 0.00000 0.00008 -0.00002 0.00007 1.89762 A30 3.35982 0.00002 0.00052 -0.00015 0.00037 3.36020 A31 2.75962 0.00000 -0.00013 0.00011 -0.00002 2.75961 D1 1.37130 -0.00004 -0.00160 -0.00041 -0.00200 1.36930 D2 -2.90496 -0.00004 -0.00160 -0.00052 -0.00212 -2.90707 D3 -0.78374 -0.00003 -0.00166 -0.00046 -0.00212 -0.78587 D4 -2.20685 0.00001 -0.00155 -0.00018 -0.00173 -2.20859 D5 -0.19993 0.00000 -0.00156 -0.00029 -0.00184 -0.20177 D6 1.92129 0.00002 -0.00162 -0.00023 -0.00185 1.91943 D7 -0.74390 0.00001 0.00195 0.00054 0.00249 -0.74142 D8 1.26357 0.00000 0.00153 0.00043 0.00196 1.26553 D9 -2.89988 0.00002 0.00271 0.00060 0.00331 -2.89657 D10 1.36334 0.00001 0.00245 0.00030 0.00275 1.36608 D11 -2.91238 0.00000 0.00203 0.00019 0.00222 -2.91015 D12 -0.79264 0.00002 0.00321 0.00036 0.00357 -0.78907 D13 -2.21322 0.00001 0.00215 0.00046 0.00261 -2.21062 D14 -0.20575 0.00000 0.00173 0.00036 0.00208 -0.20367 D15 1.91398 0.00002 0.00291 0.00052 0.00343 1.91742 D16 0.66542 0.00000 0.00102 0.00015 0.00117 0.66659 D17 -1.41257 0.00000 0.00121 0.00010 0.00130 -1.41127 D18 2.80037 0.00000 0.00131 0.00002 0.00133 2.80171 D19 2.77054 -0.00001 0.00110 0.00007 0.00117 2.77170 D20 0.69255 0.00000 0.00129 0.00001 0.00130 0.69385 D21 -1.37769 0.00000 0.00139 -0.00006 0.00133 -1.37636 D22 -1.63350 -0.00001 0.00113 0.00003 0.00115 -1.63235 D23 2.57169 -0.00001 0.00131 -0.00003 0.00128 2.57298 D24 0.50145 -0.00001 0.00142 -0.00010 0.00131 0.50277 D25 2.80499 0.00000 -0.00179 -0.00023 -0.00202 2.80297 D26 -1.40786 0.00000 -0.00168 -0.00031 -0.00200 -1.40985 D27 0.67006 0.00000 -0.00169 -0.00031 -0.00200 0.66806 D28 -1.37257 -0.00001 -0.00249 -0.00028 -0.00277 -1.37534 D29 0.69776 0.00000 -0.00238 -0.00036 -0.00274 0.69502 D30 2.77568 -0.00001 -0.00238 -0.00036 -0.00275 2.77294 D31 0.50629 0.00000 -0.00247 -0.00028 -0.00275 0.50353 D32 2.57662 0.00000 -0.00236 -0.00036 -0.00273 2.57389 D33 -1.62864 0.00000 -0.00237 -0.00036 -0.00273 -1.63137 D34 -0.82192 0.00000 0.00049 0.00005 0.00054 -0.82137 D35 1.21670 0.00000 0.00014 0.00017 0.00031 1.21701 D36 -2.95555 0.00000 0.00032 0.00007 0.00040 -2.95515 D37 -2.95546 0.00000 0.00052 -0.00003 0.00049 -2.95497 D38 -0.91685 0.00000 0.00018 0.00009 0.00026 -0.91658 D39 1.19409 0.00000 0.00036 -0.00001 0.00035 1.19444 D40 1.21655 0.00000 0.00054 0.00006 0.00061 1.21716 D41 -3.02802 0.00000 0.00020 0.00018 0.00038 -3.02764 D42 -0.91709 0.00000 0.00038 0.00008 0.00046 -0.91662 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005323 0.001800 NO RMS Displacement 0.001831 0.001200 NO Predicted change in Energy=-9.118600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544417 -0.028372 0.013317 2 17 0 -1.903557 -1.656945 0.726677 3 17 0 -1.985627 1.496192 -0.765607 4 15 0 1.133701 -1.495117 -0.147147 5 1 0 1.055855 -2.296412 -1.309485 6 15 0 1.010813 1.558101 0.252265 7 1 0 0.815841 2.350804 1.406731 8 6 0 2.698063 0.722085 0.543165 9 1 0 3.520615 1.408190 0.328359 10 1 0 2.740176 0.443096 1.600846 11 6 0 2.767182 -0.536167 -0.354066 12 1 0 2.841670 -0.252815 -1.408817 13 1 0 3.626302 -1.160104 -0.097014 14 1 0 1.263048 2.522007 -0.756064 15 1 0 1.405145 -2.440756 0.873360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237945 0.000000 3 Cl 2.237879 3.489401 0.000000 4 P 2.234540 3.164601 4.365849 0.000000 5 H 3.074846 3.648698 4.891857 1.413918 0.000000 6 P 2.234441 4.365219 3.165209 3.081683 4.159130 7 H 3.074473 4.890773 3.646593 4.160131 5.388141 8 C 3.370104 5.183471 4.924336 2.799955 3.903907 9 H 4.322897 6.243024 5.614553 3.788490 4.741482 10 H 3.678461 5.170938 5.389093 3.064785 4.337265 11 C 3.370387 4.923409 5.185465 1.905429 2.634374 12 H 3.679459 5.389722 5.174509 2.460139 2.715749 13 H 4.322948 5.612901 6.244732 2.515513 3.060797 14 H 3.219209 5.448812 3.406799 4.065070 4.854520 15 H 3.218705 3.403437 5.448220 1.417515 2.215322 6 7 8 9 10 6 P 0.000000 7 H 1.413926 0.000000 8 C 1.905350 2.634622 0.000000 9 H 2.515426 3.060589 1.092462 0.000000 10 H 2.460204 2.716633 1.094668 1.777559 0.000000 11 C 2.799719 3.904195 1.546932 2.194058 2.186634 12 H 3.064416 4.337064 2.186615 2.497535 3.090738 13 H 3.788326 4.741984 2.194104 2.605427 2.497638 14 H 1.417556 2.215172 2.643290 2.741016 3.472579 15 H 4.065970 4.857038 3.432817 4.425678 3.260084 11 12 13 14 15 11 C 0.000000 12 H 1.094686 0.000000 13 H 1.092456 1.777540 0.000000 14 H 3.431683 3.258492 4.424619 0.000000 15 H 2.643706 3.472611 2.741393 5.225345 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 0.552721 0.000046 -0.000586 2 17 0 1.952921 1.671073 0.504890 3 17 0 1.955569 -1.669386 -0.503695 4 15 0 -1.066090 1.480848 -0.424673 5 1 0 -0.930682 2.098053 -1.689540 6 15 0 -1.064984 -1.481824 0.423470 7 1 0 -0.927332 -2.100617 1.687326 8 6 0 -2.727017 -0.557253 0.538243 9 1 0 -3.568709 -1.240372 0.402681 10 1 0 -2.784570 -0.123365 1.541601 11 6 0 -2.728121 0.555708 -0.536148 12 1 0 -2.787288 0.121751 -1.539401 13 1 0 -3.569780 1.238583 -0.399208 14 1 0 -1.327808 -2.575764 -0.438902 15 1 0 -1.327403 2.575647 0.436999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297964 0.8079947 0.5362082 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0125753679 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000006 0.000219 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975560 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000054170 -0.000027717 0.000030154 2 17 -0.000028780 0.000006520 -0.000036990 3 17 -0.000008219 0.000001489 0.000014178 4 15 0.000004285 0.000015131 0.000000576 5 1 -0.000003997 0.000008398 -0.000020992 6 15 -0.000011972 0.000028749 0.000000464 7 1 0.000011873 -0.000021779 0.000025783 8 6 -0.000005449 -0.000016660 -0.000006019 9 1 0.000001347 -0.000001812 0.000014274 10 1 -0.000003495 -0.000010166 0.000009323 11 6 -0.000008939 0.000006452 -0.000014464 12 1 0.000003610 0.000011290 -0.000001049 13 1 0.000002880 0.000002731 -0.000008110 14 1 -0.000013219 0.000010043 0.000024116 15 1 0.000005904 -0.000012669 -0.000031242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054170 RMS 0.000017310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031898 RMS 0.000007829 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -3.86D-07 DEPred=-9.12D-08 R= 4.24D+00 Trust test= 4.24D+00 RLast= 1.29D-02 DXMaxT set to 3.03D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00181 0.00284 0.00685 0.01109 0.01902 Eigenvalues --- 0.03004 0.04032 0.04574 0.05019 0.05655 Eigenvalues --- 0.05742 0.06143 0.06374 0.07460 0.07517 Eigenvalues --- 0.07615 0.08547 0.09234 0.09352 0.11058 Eigenvalues --- 0.11480 0.11967 0.12403 0.12734 0.13164 Eigenvalues --- 0.18025 0.19059 0.19274 0.20815 0.21077 Eigenvalues --- 0.21383 0.21505 0.22263 0.23829 0.27889 Eigenvalues --- 0.34278 0.34349 0.34554 0.34791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.99504447D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.76728 -1.30588 0.51764 0.12106 -0.10011 Iteration 1 RMS(Cart)= 0.00077249 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22910 0.00000 -0.00011 0.00005 -0.00006 4.22904 R2 4.22898 0.00000 0.00011 -0.00004 0.00007 4.22905 R3 4.22267 0.00000 -0.00001 -0.00008 -0.00009 4.22258 R4 4.22248 0.00000 0.00017 -0.00010 0.00007 4.22255 R5 2.67192 0.00000 0.00003 -0.00002 0.00001 2.67193 R6 3.60074 -0.00001 -0.00001 -0.00004 -0.00006 3.60068 R7 2.67871 0.00000 0.00005 -0.00002 0.00004 2.67875 R8 2.67193 0.00000 0.00001 0.00000 0.00001 2.67194 R9 3.60059 0.00000 -0.00002 0.00002 0.00000 3.60059 R10 2.67879 0.00000 -0.00005 0.00000 -0.00005 2.67874 R11 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R12 2.06862 0.00000 0.00000 0.00001 0.00001 2.06863 R13 2.92328 -0.00001 0.00002 0.00000 0.00002 2.92329 R14 2.06866 0.00000 -0.00001 0.00000 -0.00001 2.06864 R15 2.06444 0.00000 -0.00001 0.00001 0.00000 2.06445 A1 1.78809 -0.00002 0.00000 -0.00014 -0.00013 1.78795 A2 1.57211 0.00001 0.00014 0.00000 0.00014 1.57225 A3 2.70288 0.00003 0.00038 0.00020 0.00058 2.70346 A4 1.57257 0.00000 -0.00027 0.00008 -0.00020 1.57237 A5 1.52179 0.00000 -0.00004 0.00008 0.00005 1.52184 A6 1.97108 0.00000 -0.00001 -0.00012 -0.00013 1.97095 A7 1.89785 0.00000 0.00005 -0.00008 -0.00003 1.89783 A8 2.12940 0.00000 0.00012 0.00015 0.00027 2.12967 A9 1.81640 0.00000 0.00002 -0.00002 0.00000 1.81640 A10 1.79703 0.00000 -0.00022 0.00006 -0.00016 1.79687 A11 1.82322 0.00000 0.00003 0.00000 0.00003 1.82325 A12 1.97077 0.00001 -0.00022 0.00008 -0.00014 1.97063 A13 1.89774 -0.00001 0.00012 -0.00005 0.00007 1.89781 A14 2.13007 -0.00001 -0.00011 -0.00001 -0.00012 2.12995 A15 1.81671 -0.00001 -0.00027 -0.00001 -0.00028 1.81643 A16 1.79682 0.00000 0.00004 -0.00002 0.00003 1.79684 A17 1.82284 0.00001 0.00044 0.00000 0.00044 1.82328 A18 1.94031 0.00000 0.00007 -0.00003 0.00004 1.94035 A19 1.86859 0.00000 -0.00009 -0.00005 -0.00014 1.86845 A20 1.88379 0.00000 0.00017 0.00002 0.00018 1.88397 A21 1.89766 0.00000 -0.00002 -0.00002 -0.00004 1.89762 A22 1.94244 0.00000 -0.00006 0.00003 -0.00003 1.94241 A23 1.92985 0.00000 -0.00007 0.00006 -0.00001 1.92984 A24 1.88395 0.00000 0.00003 0.00002 0.00005 1.88400 A25 1.86841 0.00000 0.00000 -0.00001 -0.00001 1.86840 A26 1.94033 0.00000 -0.00003 0.00001 -0.00002 1.94032 A27 1.92981 0.00000 -0.00002 0.00005 0.00003 1.92984 A28 1.94251 0.00000 -0.00003 -0.00004 -0.00006 1.94245 A29 1.89762 0.00000 0.00005 -0.00004 0.00001 1.89763 A30 3.36020 -0.00001 0.00015 -0.00014 0.00001 3.36020 A31 2.75961 -0.00001 0.00007 -0.00028 -0.00021 2.75939 D1 1.36930 -0.00002 -0.00094 -0.00017 -0.00110 1.36820 D2 -2.90707 -0.00003 -0.00089 -0.00031 -0.00120 -2.90827 D3 -0.78587 -0.00002 -0.00070 -0.00027 -0.00097 -0.78684 D4 -2.20859 0.00001 -0.00056 0.00002 -0.00054 -2.20912 D5 -0.20177 0.00000 -0.00052 -0.00012 -0.00063 -0.20241 D6 1.91943 0.00001 -0.00033 -0.00008 -0.00041 1.91902 D7 -0.74142 0.00002 0.00124 0.00024 0.00148 -0.73994 D8 1.26553 0.00001 0.00086 0.00024 0.00110 1.26663 D9 -2.89657 0.00001 0.00151 0.00019 0.00169 -2.89488 D10 1.36608 0.00001 0.00106 0.00032 0.00137 1.36746 D11 -2.91015 0.00000 0.00067 0.00032 0.00099 -2.90916 D12 -0.78907 0.00000 0.00132 0.00026 0.00159 -0.78748 D13 -2.21062 0.00001 0.00108 0.00012 0.00120 -2.20942 D14 -0.20367 0.00000 0.00069 0.00012 0.00081 -0.20285 D15 1.91742 0.00000 0.00134 0.00007 0.00141 1.91883 D16 0.66659 0.00000 0.00017 0.00010 0.00026 0.66685 D17 -1.41127 0.00000 0.00018 0.00003 0.00021 -1.41106 D18 2.80171 0.00000 0.00013 0.00007 0.00021 2.80191 D19 2.77170 0.00000 0.00019 -0.00009 0.00009 2.77180 D20 0.69385 0.00000 0.00020 -0.00016 0.00004 0.69388 D21 -1.37636 0.00000 0.00015 -0.00012 0.00004 -1.37632 D22 -1.63235 -0.00001 -0.00004 -0.00004 -0.00007 -1.63242 D23 2.57298 -0.00001 -0.00002 -0.00010 -0.00013 2.57285 D24 0.50277 -0.00001 -0.00007 -0.00006 -0.00013 0.50264 D25 2.80297 0.00000 -0.00068 -0.00007 -0.00076 2.80222 D26 -1.40985 0.00000 -0.00072 -0.00015 -0.00087 -1.41073 D27 0.66806 0.00000 -0.00076 -0.00010 -0.00086 0.66720 D28 -1.37534 0.00000 -0.00103 -0.00001 -0.00104 -1.37638 D29 0.69502 0.00000 -0.00107 -0.00009 -0.00116 0.69386 D30 2.77294 0.00000 -0.00110 -0.00004 -0.00115 2.77179 D31 0.50353 0.00000 -0.00093 -0.00003 -0.00096 0.50258 D32 2.57389 0.00000 -0.00096 -0.00011 -0.00108 2.57282 D33 -1.63137 0.00001 -0.00100 -0.00006 -0.00107 -1.63244 D34 -0.82137 0.00000 0.00037 -0.00003 0.00034 -0.82103 D35 1.21701 0.00000 0.00038 0.00000 0.00038 1.21739 D36 -2.95515 0.00000 0.00041 -0.00004 0.00037 -2.95478 D37 -2.95497 0.00000 0.00021 -0.00002 0.00020 -2.95477 D38 -0.91658 0.00000 0.00022 0.00001 0.00023 -0.91635 D39 1.19444 0.00000 0.00025 -0.00003 0.00022 1.19466 D40 1.21716 0.00000 0.00033 -0.00005 0.00028 1.21743 D41 -3.02764 0.00000 0.00033 -0.00002 0.00031 -3.02733 D42 -0.91662 0.00000 0.00036 -0.00006 0.00030 -0.91632 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-5.092071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544365 -0.028412 0.013305 2 17 0 -1.904310 -1.656925 0.725169 3 17 0 -1.984962 1.496342 -0.766484 4 15 0 1.133731 -1.495179 -0.146563 5 1 0 1.055680 -2.296926 -1.308582 6 15 0 1.010780 1.558134 0.252646 7 1 0 0.816152 2.349809 1.407880 8 6 0 2.698260 0.722278 0.542674 9 1 0 3.520664 1.408373 0.327264 10 1 0 2.740937 0.443641 1.600431 11 6 0 2.767116 -0.536274 -0.354171 12 1 0 2.841360 -0.253296 -1.409033 13 1 0 3.626298 -1.160112 -0.097082 14 1 0 1.262028 2.522927 -0.755042 15 1 0 1.405440 -2.440592 0.874110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237913 0.000000 3 Cl 2.237916 3.489215 0.000000 4 P 2.234495 3.164770 4.365747 0.000000 5 H 3.074684 3.647915 4.891652 1.413923 0.000000 6 P 2.234477 4.365505 3.164951 3.081753 4.159439 7 H 3.074374 4.890902 3.647260 4.159456 5.387827 8 C 3.370219 5.184357 4.923986 2.799985 3.903948 9 H 4.322890 6.243775 5.613906 3.788479 4.741453 10 H 3.678995 5.172695 5.389303 3.064983 4.337413 11 C 3.370292 4.923724 5.184957 1.905400 2.634352 12 H 3.679232 5.389469 5.173730 2.460102 2.715725 13 H 4.322888 5.613426 6.244285 2.515474 3.060744 14 H 3.219122 5.448659 3.405430 4.065943 4.855921 15 H 3.218903 3.404521 5.448470 1.417534 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 3.060786 1.092464 0.000000 10 H 2.460094 2.715759 1.094673 1.777537 0.000000 11 C 2.799908 3.903915 1.546941 2.194046 2.186638 12 H 3.064878 4.337351 2.186638 2.497464 3.090741 13 H 3.788417 4.741453 2.194069 2.605445 2.497487 14 H 1.417528 2.215176 2.643703 2.741360 3.472586 15 H 4.065930 4.855936 3.432926 4.425805 3.260352 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 3.260278 4.425773 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): 1.2298379 0.8080002 0.5361841 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0111166885 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.01D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL2final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000004 0.000149 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95975562 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000050062 -0.000006212 0.000007838 2 17 -0.000020144 0.000002121 -0.000025616 3 17 -0.000012130 -0.000002951 0.000018884 4 15 -0.000003250 -0.000002343 -0.000004337 5 1 -0.000001418 0.000015304 -0.000023527 6 15 -0.000025365 0.000013059 0.000015312 7 1 0.000006140 -0.000015039 0.000021380 8 6 0.000004202 -0.000017591 -0.000004394 9 1 -0.000000582 -0.000001528 0.000013112 10 1 -0.000000548 -0.000013735 0.000005884 11 6 -0.000007390 0.000010695 -0.000004845 12 1 0.000002304 0.000013828 -0.000002669 13 1 0.000003438 0.000001803 -0.000011401 14 1 0.000001355 0.000007732 0.000021702 15 1 0.000003326 -0.000005143 -0.000027323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050062 RMS 0.000014439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025927 RMS 0.000005538 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.31D-08 DEPred=-5.09D-08 R= 4.54D-01 Trust test= 4.54D-01 RLast= 5.59D-03 DXMaxT set to 3.03D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00178 0.00276 0.00685 0.01079 0.01989 Eigenvalues --- 0.02283 0.04054 0.04582 0.04707 0.05022 Eigenvalues --- 0.05641 0.05975 0.06223 0.07354 0.07516 Eigenvalues --- 0.07541 0.08527 0.09223 0.09320 0.10982 Eigenvalues --- 0.11277 0.11915 0.12292 0.12820 0.13155 Eigenvalues --- 0.17864 0.19053 0.19402 0.20810 0.21083 Eigenvalues --- 0.21370 0.21489 0.22078 0.23642 0.27814 Eigenvalues --- 0.34262 0.34341 0.34547 0.34774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.54895948D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.79331 -0.98653 0.00789 0.28025 -0.09492 Iteration 1 RMS(Cart)= 0.00025596 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22904 0.00000 -0.00001 0.00002 0.00001 4.22905 R2 4.22905 0.00000 -0.00003 0.00003 0.00001 4.22905 R3 4.22258 0.00000 -0.00002 -0.00007 -0.00008 4.22250 R4 4.22255 0.00000 0.00002 -0.00007 -0.00005 4.22250 R5 2.67193 0.00000 0.00001 -0.00001 0.00000 2.67193 R6 3.60068 0.00000 -0.00005 0.00002 -0.00003 3.60065 R7 2.67875 0.00000 0.00001 -0.00002 -0.00001 2.67874 R8 2.67194 0.00000 -0.00002 0.00000 -0.00002 2.67192 R9 3.60059 0.00001 0.00000 0.00004 0.00004 3.60063 R10 2.67874 0.00000 -0.00001 0.00000 -0.00001 2.67873 R11 2.06446 0.00000 0.00001 0.00000 0.00000 2.06446 R12 2.06863 0.00000 0.00002 -0.00001 0.00001 2.06865 R13 2.92329 -0.00001 -0.00001 -0.00003 -0.00004 2.92325 R14 2.06864 0.00000 -0.00001 0.00001 -0.00001 2.06864 R15 2.06445 0.00000 0.00001 0.00000 0.00001 2.06446 A1 1.78795 -0.00003 -0.00023 -0.00011 -0.00034 1.78761 A2 1.57225 0.00000 0.00012 -0.00001 0.00010 1.57235 A3 2.70346 0.00001 0.00031 0.00013 0.00044 2.70391 A4 1.57237 0.00002 0.00000 -0.00002 -0.00001 1.57236 A5 1.52184 0.00000 0.00005 0.00002 0.00008 1.52192 A6 1.97095 0.00000 -0.00009 -0.00003 -0.00012 1.97083 A7 1.89783 0.00000 0.00000 -0.00003 -0.00003 1.89779 A8 2.12967 0.00000 0.00018 0.00000 0.00018 2.12984 A9 1.81640 0.00000 0.00005 -0.00007 -0.00002 1.81638 A10 1.79687 0.00000 -0.00013 0.00009 -0.00003 1.79684 A11 1.82325 0.00000 -0.00002 0.00003 0.00001 1.82326 A12 1.97063 0.00000 0.00007 0.00000 0.00007 1.97071 A13 1.89781 0.00000 -0.00006 0.00001 -0.00005 1.89776 A14 2.12995 0.00000 -0.00006 0.00001 -0.00005 2.12990 A15 1.81643 0.00000 -0.00015 0.00001 -0.00013 1.81629 A16 1.79684 0.00000 0.00004 0.00000 0.00004 1.79688 A17 1.82328 0.00000 0.00016 -0.00004 0.00011 1.82339 A18 1.94035 0.00000 0.00002 -0.00001 0.00001 1.94036 A19 1.86845 0.00000 -0.00012 0.00004 -0.00008 1.86837 A20 1.88397 0.00000 0.00013 -0.00003 0.00010 1.88407 A21 1.89762 0.00000 -0.00004 0.00002 -0.00002 1.89760 A22 1.94241 0.00000 0.00001 -0.00001 0.00000 1.94241 A23 1.92984 0.00000 0.00001 -0.00002 -0.00001 1.92983 A24 1.88400 0.00000 -0.00001 0.00002 0.00001 1.88401 A25 1.86840 0.00000 0.00008 -0.00003 0.00004 1.86844 A26 1.94032 0.00000 -0.00002 0.00002 0.00000 1.94032 A27 1.92984 0.00000 0.00004 -0.00003 0.00001 1.92985 A28 1.94245 0.00000 -0.00008 0.00003 -0.00005 1.94241 A29 1.89763 0.00000 -0.00001 -0.00001 -0.00002 1.89761 A30 3.36020 -0.00002 -0.00012 -0.00012 -0.00024 3.35996 A31 2.75939 -0.00001 -0.00013 0.00013 -0.00001 2.75939 D1 1.36820 -0.00001 -0.00039 -0.00007 -0.00046 1.36774 D2 -2.90827 -0.00001 -0.00038 -0.00020 -0.00057 -2.90884 D3 -0.78684 -0.00001 -0.00027 -0.00018 -0.00046 -0.78730 D4 -2.20912 0.00001 -0.00009 0.00006 -0.00003 -2.20916 D5 -0.20241 0.00000 -0.00008 -0.00006 -0.00015 -0.20255 D6 1.91902 0.00000 0.00002 -0.00005 -0.00003 1.91899 D7 -0.73994 0.00001 0.00064 0.00003 0.00067 -0.73927 D8 1.26663 0.00001 0.00046 0.00006 0.00051 1.26714 D9 -2.89488 0.00001 0.00057 0.00001 0.00058 -2.89429 D10 1.36746 0.00000 0.00040 -0.00012 0.00028 1.36773 D11 -2.90916 0.00000 0.00022 -0.00010 0.00012 -2.90904 D12 -0.78748 -0.00001 0.00034 -0.00014 0.00019 -0.78729 D13 -2.20942 0.00000 0.00033 0.00004 0.00038 -2.20904 D14 -0.20285 0.00000 0.00015 0.00007 0.00022 -0.20263 D15 1.91883 0.00000 0.00027 0.00002 0.00029 1.91912 D16 0.66685 0.00000 -0.00003 0.00006 0.00003 0.66688 D17 -1.41106 0.00000 -0.00012 0.00011 -0.00002 -1.41108 D18 2.80191 0.00000 -0.00015 0.00013 -0.00002 2.80189 D19 2.77180 0.00000 -0.00011 -0.00003 -0.00014 2.77166 D20 0.69388 0.00000 -0.00019 0.00002 -0.00018 0.69371 D21 -1.37632 0.00000 -0.00022 0.00004 -0.00019 -1.37651 D22 -1.63242 0.00000 -0.00024 0.00006 -0.00017 -1.63260 D23 2.57285 0.00000 -0.00032 0.00011 -0.00022 2.57263 D24 0.50264 0.00000 -0.00035 0.00012 -0.00022 0.50242 D25 2.80222 0.00000 -0.00007 -0.00009 -0.00016 2.80205 D26 -1.41073 0.00000 -0.00019 -0.00005 -0.00024 -1.41096 D27 0.66720 0.00000 -0.00018 -0.00006 -0.00024 0.66696 D28 -1.37638 0.00000 -0.00010 -0.00007 -0.00018 -1.37656 D29 0.69386 0.00000 -0.00022 -0.00003 -0.00025 0.69361 D30 2.77179 0.00000 -0.00021 -0.00004 -0.00025 2.77154 D31 0.50258 0.00000 -0.00006 -0.00008 -0.00014 0.50243 D32 2.57282 0.00000 -0.00018 -0.00004 -0.00022 2.57260 D33 -1.63244 0.00000 -0.00017 -0.00005 -0.00022 -1.63266 D34 -0.82103 0.00000 0.00009 0.00000 0.00010 -0.82093 D35 1.21739 0.00000 0.00020 -0.00004 0.00016 1.21755 D36 -2.95478 0.00000 0.00017 -0.00005 0.00012 -2.95466 D37 -2.95477 0.00000 -0.00002 0.00003 0.00002 -2.95475 D38 -0.91635 0.00000 0.00009 -0.00001 0.00008 -0.91627 D39 1.19466 0.00000 0.00006 -0.00002 0.00004 1.19470 D40 1.21743 0.00000 0.00003 0.00003 0.00005 1.21749 D41 -3.02733 0.00000 0.00014 -0.00002 0.00012 -3.02721 D42 -0.91632 0.00000 0.00010 -0.00003 0.00008 -0.91625 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.569813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2379 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2379 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2345 -DE/DX = 0.0 ! ! R4 R(1,6) 2.2345 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4139 -DE/DX = 0.0 ! ! R6 R(4,11) 1.9054 -DE/DX = 0.0 ! ! R7 R(4,15) 1.4175 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4139 -DE/DX = 0.0 ! ! R9 R(6,8) 1.9053 -DE/DX = 0.0 ! ! R10 R(6,14) 1.4175 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0947 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5469 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,3) 102.4422 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0833 -DE/DX = 0.0 ! ! A3 A(2,1,6) 154.897 -DE/DX = 0.0 ! ! A4 A(3,1,6) 90.0903 -DE/DX = 0.0 ! ! A5 A(4,1,6) 87.1951 -DE/DX = 0.0 ! ! A6 A(1,4,5) 112.9269 -DE/DX = 0.0 ! ! A7 A(1,4,11) 108.7374 -DE/DX = 0.0 ! ! A8 A(1,4,15) 122.0208 -DE/DX = 0.0 ! ! A9 A(5,4,11) 104.072 -DE/DX = 0.0 ! ! A10 A(5,4,15) 102.9531 -DE/DX = 0.0 ! ! A11 A(11,4,15) 104.4647 -DE/DX = 0.0 ! ! A12 A(1,6,7) 112.9089 -DE/DX = 0.0 ! ! A13 A(1,6,8) 108.7365 -DE/DX = 0.0 ! ! A14 A(1,6,14) 122.0374 -DE/DX = 0.0 ! ! A15 A(7,6,8) 104.0737 -DE/DX = 0.0 ! ! A16 A(7,6,14) 102.9515 -DE/DX = 0.0 ! ! A17 A(8,6,14) 104.4663 -DE/DX = 0.0 ! ! A18 A(6,8,9) 111.1737 -DE/DX = 0.0 ! ! A19 A(6,8,10) 107.0542 -DE/DX = 0.0 ! ! A20 A(6,8,11) 107.9435 -DE/DX = 0.0 ! ! A21 A(9,8,10) 108.7257 -DE/DX = 0.0 ! ! A22 A(9,8,11) 111.2921 -DE/DX = 0.0 ! ! A23 A(10,8,11) 110.5718 -DE/DX = 0.0 ! ! A24 A(4,11,8) 107.9455 -DE/DX = 0.0 ! ! A25 A(4,11,12) 107.0513 -DE/DX = 0.0 ! ! A26 A(4,11,13) 111.1721 -DE/DX = 0.0 ! ! A27 A(8,11,12) 110.5714 -DE/DX = 0.0 ! ! A28 A(8,11,13) 111.2942 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.7262 -DE/DX = 0.0 ! ! A30 L(3,1,4,2,-1) 192.5255 -DE/DX = 0.0 ! ! A31 L(3,1,4,2,-2) 158.1015 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 78.392 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -166.6316 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -45.0826 -DE/DX = 0.0 ! ! D4 D(6,1,4,5) -126.5735 -DE/DX = 0.0 ! ! D5 D(6,1,4,11) -11.597 -DE/DX = 0.0 ! ! D6 D(6,1,4,15) 109.9519 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -42.3953 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 72.5724 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -165.8643 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 78.3495 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -166.6828 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -45.1195 -DE/DX = 0.0 ! ! D13 D(4,1,6,7) -126.5904 -DE/DX = 0.0 ! ! D14 D(4,1,6,8) -11.6227 -DE/DX = 0.0 ! ! D15 D(4,1,6,14) 109.9407 -DE/DX = 0.0 ! ! D16 D(1,4,11,8) 38.2076 -DE/DX = 0.0 ! ! D17 D(1,4,11,12) -80.848 -DE/DX = 0.0 ! ! D18 D(1,4,11,13) 160.5378 -DE/DX = 0.0 ! ! D19 D(5,4,11,8) 158.8123 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) 39.7567 -DE/DX = 0.0 ! ! D21 D(5,4,11,13) -78.8575 -DE/DX = 0.0 ! ! D22 D(15,4,11,8) -93.531 -DE/DX = 0.0 ! ! D23 D(15,4,11,12) 147.4134 -DE/DX = 0.0 ! ! D24 D(15,4,11,13) 28.7992 -DE/DX = 0.0 ! ! D25 D(1,6,8,9) 160.5551 -DE/DX = 0.0 ! ! D26 D(1,6,8,10) -80.8288 -DE/DX = 0.0 ! ! D27 D(1,6,8,11) 38.2278 -DE/DX = 0.0 ! ! D28 D(7,6,8,9) -78.8607 -DE/DX = 0.0 ! ! D29 D(7,6,8,10) 39.7555 -DE/DX = 0.0 ! ! D30 D(7,6,8,11) 158.812 -DE/DX = 0.0 ! ! D31 D(14,6,8,9) 28.7955 -DE/DX = 0.0 ! ! D32 D(14,6,8,10) 147.4116 -DE/DX = 0.0 ! ! D33 D(14,6,8,11) -93.5318 -DE/DX = 0.0 ! ! D34 D(6,8,11,4) -47.0415 -DE/DX = 0.0 ! ! D35 D(6,8,11,12) 69.7512 -DE/DX = 0.0 ! ! D36 D(6,8,11,13) -169.2967 -DE/DX = 0.0 ! ! D37 D(9,8,11,4) -169.296 -DE/DX = 0.0 ! ! D38 D(9,8,11,12) -52.5033 -DE/DX = 0.0 ! ! D39 D(9,8,11,13) 68.4488 -DE/DX = 0.0 ! ! D40 D(10,8,11,4) 69.7538 -DE/DX = 0.0 ! ! D41 D(10,8,11,12) -173.4535 -DE/DX = 0.0 ! ! D42 D(10,8,11,13) -52.5014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.544365 -0.028412 0.013305 2 17 0 -1.904310 -1.656925 0.725169 3 17 0 -1.984962 1.496342 -0.766484 4 15 0 1.133731 -1.495179 -0.146563 5 1 0 1.055680 -2.296926 -1.308582 6 15 0 1.010780 1.558134 0.252646 7 1 0 0.816152 2.349809 1.407880 8 6 0 2.698260 0.722278 0.542674 9 1 0 3.520664 1.408373 0.327264 10 1 0 2.740937 0.443641 1.600431 11 6 0 2.767116 -0.536274 -0.354171 12 1 0 2.841360 -0.253296 -1.409033 13 1 0 3.626298 -1.160112 -0.097082 14 1 0 1.262028 2.522927 -0.755042 15 1 0 1.405440 -2.440592 0.874110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237913 0.000000 3 Cl 2.237916 3.489215 0.000000 4 P 2.234495 3.164770 4.365747 0.000000 5 H 3.074684 3.647915 4.891652 1.413923 0.000000 6 P 2.234477 4.365505 3.164951 3.081753 4.159439 7 H 3.074374 4.890902 3.647260 4.159456 5.387827 8 C 3.370219 5.184357 4.923986 2.799985 3.903948 9 H 4.322890 6.243775 5.613906 3.788479 4.741453 10 H 3.678995 5.172695 5.389303 3.064983 4.337413 11 C 3.370292 4.923724 5.184957 1.905400 2.634352 12 H 3.679232 5.389469 5.173730 2.460102 2.715725 13 H 4.322888 5.613426 6.244285 2.515474 3.060744 14 H 3.219122 5.448659 3.405430 4.065943 4.855921 15 H 3.218903 3.404521 5.448470 1.417534 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 3.060786 1.092464 0.000000 10 H 2.460094 2.715759 1.094673 1.777537 0.000000 11 C 2.799908 3.903915 1.546941 2.194046 2.186638 12 H 3.064878 4.337351 2.186638 2.497464 3.090741 13 H 3.788417 4.741453 2.194069 2.605445 2.497487 14 H 1.417528 2.215176 2.643703 2.741360 3.472586 15 H 4.065930 4.855936 3.432926 4.425805 3.260352 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 3.260278 4.425773 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): 1.2298379 0.8080002 0.5361841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.05563-100.74597-100.74597 -76.60073 -76.60068 Alpha occ. eigenvalues -- -35.69238 -31.05386 -31.05250 -31.01864 -10.20319 Alpha occ. eigenvalues -- -10.20263 -9.31203 -9.31202 -7.08134 -7.08118 Alpha occ. eigenvalues -- -7.07560 -7.07547 -7.07491 -7.07479 -6.58849 Alpha occ. eigenvalues -- -6.58828 -4.75080 -4.75071 -4.75024 -4.75023 Alpha occ. eigenvalues -- -4.74794 -4.74777 -4.04860 -2.63556 -2.63374 Alpha occ. eigenvalues -- -2.57126 -0.85358 -0.74956 -0.74459 -0.73317 Alpha occ. eigenvalues -- -0.69506 -0.63761 -0.52656 -0.52240 -0.47998 Alpha occ. eigenvalues -- -0.45199 -0.43086 -0.41114 -0.40585 -0.40341 Alpha occ. eigenvalues -- -0.35972 -0.31504 -0.31117 -0.30913 -0.28122 Alpha occ. eigenvalues -- -0.27823 -0.25001 -0.24725 -0.22960 -0.22956 Alpha occ. eigenvalues -- -0.21487 Alpha virt. eigenvalues -- -0.08638 -0.03592 -0.03278 0.00638 0.01858 Alpha virt. eigenvalues -- 0.02714 0.03274 0.04677 0.07885 0.10020 Alpha virt. eigenvalues -- 0.11411 0.12047 0.12407 0.13642 0.14916 Alpha virt. eigenvalues -- 0.17472 0.18995 0.19356 0.24859 0.27178 Alpha virt. eigenvalues -- 0.40110 0.42494 0.43135 0.43660 0.47000 Alpha virt. eigenvalues -- 0.47559 0.58076 0.59877 0.64362 0.68095 Alpha virt. eigenvalues -- 0.69356 0.69783 0.72475 0.72636 0.74936 Alpha virt. eigenvalues -- 0.75853 0.76957 0.83161 0.87668 0.89491 Alpha virt. eigenvalues -- 0.90126 0.92214 0.97429 0.99399 1.01406 Alpha virt. eigenvalues -- 1.01650 1.03370 1.04871 1.06335 1.09110 Alpha virt. eigenvalues -- 1.69697 1.80132 1.93995 3.05944 3.12300 Alpha virt. eigenvalues -- 3.12757 3.16280 3.16339 23.12162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.957290 0.130343 0.130407 -0.279382 0.007955 -0.279629 2 Cl 0.130343 17.311861 -0.017813 -0.028562 -0.001595 -0.002809 3 Cl 0.130407 -0.017813 17.311745 -0.002792 0.000126 -0.028526 4 P -0.279382 -0.028562 -0.002792 14.609035 0.209489 -0.011716 5 H 0.007955 -0.001595 0.000126 0.209489 0.784374 0.002870 6 P -0.279629 -0.002809 -0.028526 -0.011716 0.002870 14.609355 7 H 0.007957 0.000126 -0.001599 0.002871 -0.000001 0.209488 8 C 0.019652 0.000031 0.000643 -0.097416 0.001069 0.100999 9 H -0.002445 0.000000 -0.000005 0.004081 -0.000019 -0.025609 10 H 0.001546 -0.000010 -0.000007 0.000507 -0.000036 -0.032415 11 C 0.019629 0.000643 0.000031 0.101054 -0.019217 -0.097427 12 H 0.001545 -0.000007 -0.000010 -0.032417 -0.002098 0.000509 13 H -0.002445 -0.000005 0.000000 -0.025614 0.000214 0.004080 14 H -0.018085 -0.000036 -0.000724 -0.000092 0.000012 0.276207 15 H -0.018091 -0.000728 -0.000036 0.276228 -0.041599 -0.000090 7 8 9 10 11 12 1 Ni 0.007957 0.019652 -0.002445 0.001546 0.019629 0.001545 2 Cl 0.000126 0.000031 0.000000 -0.000010 0.000643 -0.000007 3 Cl -0.001599 0.000643 -0.000005 -0.000007 0.000031 -0.000010 4 P 0.002871 -0.097416 0.004081 0.000507 0.101054 -0.032417 5 H -0.000001 0.001069 -0.000019 -0.000036 -0.019217 -0.002098 6 P 0.209488 0.100999 -0.025609 -0.032415 -0.097427 0.000509 7 H 0.784336 -0.019208 0.000214 -0.002098 0.001069 -0.000036 8 C -0.019208 5.813275 0.362562 0.356301 0.238007 -0.035990 9 H 0.000214 0.362562 0.459896 -0.018814 -0.031105 -0.002739 10 H -0.002098 0.356301 -0.018814 0.468473 -0.035985 0.002731 11 C 0.001069 0.238007 -0.031105 -0.035985 5.813220 0.356297 12 H -0.000036 -0.035990 -0.002739 0.002731 0.356297 0.468508 13 H -0.000019 -0.031103 -0.000682 -0.002739 0.362567 -0.018815 14 H -0.041602 -0.027062 -0.002048 0.000901 0.000472 0.000494 15 H 0.000012 0.000472 -0.000033 0.000494 -0.027051 0.000902 13 14 15 1 Ni -0.002445 -0.018085 -0.018091 2 Cl -0.000005 -0.000036 -0.000728 3 Cl 0.000000 -0.000724 -0.000036 4 P -0.025614 -0.000092 0.276228 5 H 0.000214 0.000012 -0.041599 6 P 0.004080 0.276207 -0.000090 7 H -0.000019 -0.041602 0.000012 8 C -0.031103 -0.027062 0.000472 9 H -0.000682 -0.002048 -0.000033 10 H -0.002739 0.000901 0.000494 11 C 0.362567 0.000472 -0.027051 12 H -0.018815 0.000494 0.000902 13 H 0.459897 -0.000033 -0.002049 14 H -0.000033 0.750916 -0.000004 15 H -0.002049 -0.000004 0.750849 Mulliken charges: 1 1 Ni 0.323753 2 Cl -0.391439 3 Cl -0.391439 4 P 0.274727 5 H 0.058457 6 P 0.274714 7 H 0.058491 8 C -0.682233 9 H 0.256746 10 H 0.261151 11 C -0.682205 12 H 0.261125 13 H 0.256744 14 H 0.060684 15 H 0.060725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.323753 2 Cl -0.391439 3 Cl -0.391439 4 P 0.393910 6 P 0.393889 8 C -0.164337 11 C -0.164337 Electronic spatial extent (au): = 2067.3194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3937 Y= -0.0014 Z= -0.0008 Tot= 12.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6181 YY= -84.6707 ZZ= -80.6959 XY= 0.0005 XZ= -0.0008 YZ= -6.2789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2899 YY= -0.3424 ZZ= 3.6323 XY= 0.0005 XZ= -0.0008 YZ= -6.2789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5343 YYY= -0.0118 ZZZ= -0.0048 XYY= -30.5330 XXY= 0.0069 XXZ= -0.0007 XZZ= -2.2527 YZZ= -0.0002 YYZ= -0.0051 XYZ= -4.7980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1556.3723 YYYY= -1022.6804 ZZZZ= -237.1626 XXXY= 0.0233 XXXZ= -0.0064 YYYX= -0.0069 YYYZ= -12.8263 ZZZX= -0.0032 ZZZY= -5.9545 XXYY= -453.1562 XXZZ= -298.3033 YYZZ= -208.9721 XXYZ= -12.1102 YYXZ= -0.0043 ZZXY= -0.0018 N-N= 9.920111166885D+02 E-N=-9.544597912124D+03 KE= 3.164758459123D+03 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|3-21G|C2H8Cl2Ni1P2|HC3014|1 3-May-2016|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required ||0,1|Ni,-0.5443646048,-0.0284121308,0.0133050233|Cl,-1.9043099806,-1. 6569249264,0.7251689232|Cl,-1.9849621692,1.4963418445,-0.7664838734|P, 1.1337310364,-1.4951792852,-0.1465626166|H,1.0556803189,-2.2969259145, -1.3085818516|P,1.0107802433,1.5581337325,0.2526456871|H,0.816152388,2 .3498085562,1.4078795648|C,2.6982595694,0.7222782357,0.5426742572|H,3. 5206640269,1.4083729497,0.3272641647|H,2.7409365578,0.4436409066,1.600 4312508|C,2.7671159969,-0.5362736102,-0.3541709143|H,2.8413596883,-0.2 53296368,-1.4090332032|H,3.6262982686,-1.1601119991,-0.097082202|H,1.2 620281048,2.5229274307,-0.7550420185|H,1.4054395554,-2.4405924217,0.87 41098086||Version=EM64W-G09RevD.01|State=1-A|HF=-3176.9597556|RMSD=6.6 20e-009|RMSF=1.444e-005|Dipole=4.87127,0.1804079,0.1192567|Quadrupole= -2.4299857,1.1646052,1.2653805,-0.2529322,-0.2711683,4.8881206|PG=C01 [X(C2H8Cl2Ni1P2)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 16:56:09 2016.