Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5920. 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. 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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_tet.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; ----------------------- tet_NiCl2DHpe_opt_3-21G ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Ni 0.44838 -0.00241 0.30899 Cl 0.60133 0.28312 2.42433 Cl 2.48859 -0.292 -0.26833 P -0.90724 -1.55072 -0.40448 H -1.71677 -1.94024 0.60321 P -0.68036 1.55051 -0.7198 H -0.91406 2.63829 0.0448 C -2.25115 0.69004 -1.14549 H -2.82239 1.27469 -1.83597 H -2.83555 0.52177 -0.26511 C -1.84042 -0.6856 -1.73479 H -2.68566 -1.26762 -2.03767 H -1.21137 -0.51741 -2.58385 H -0.00774 1.94029 -1.82351 H -0.27069 -2.63924 -0.88657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 estimate D2E/DX2 ! ! R2 R(1,3) 2.14 estimate D2E/DX2 ! ! R3 R(1,4) 2.1781 estimate D2E/DX2 ! ! R4 R(1,6) 2.1781 estimate D2E/DX2 ! ! R5 R(4,5) 1.35 estimate D2E/DX2 ! ! R6 R(4,11) 1.8409 estimate D2E/DX2 ! ! R7 R(4,15) 1.35 estimate D2E/DX2 ! ! R8 R(6,7) 1.35 estimate D2E/DX2 ! ! R9 R(6,8) 1.8409 estimate D2E/DX2 ! ! R10 R(6,14) 1.35 estimate D2E/DX2 ! ! R11 R(8,9) 1.07 estimate D2E/DX2 ! ! R12 R(8,10) 1.07 estimate D2E/DX2 ! ! R13 R(8,11) 1.5519 estimate D2E/DX2 ! ! R14 R(11,12) 1.07 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 102.5086 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.5886 estimate D2E/DX2 ! ! A3 A(2,1,6) 114.1298 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.1298 estimate D2E/DX2 ! ! A5 A(3,1,6) 117.5886 estimate D2E/DX2 ! ! A6 A(4,1,6) 91.694 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.5006 estimate D2E/DX2 ! ! A8 A(1,4,11) 102.6004 estimate D2E/DX2 ! ! A9 A(1,4,15) 113.3707 estimate D2E/DX2 ! ! A10 A(5,4,11) 111.7789 estimate D2E/DX2 ! ! A11 A(5,4,15) 108.4608 estimate D2E/DX2 ! ! A12 A(11,4,15) 111.093 estimate D2E/DX2 ! ! A13 A(1,6,7) 113.3707 estimate D2E/DX2 ! ! A14 A(1,6,8) 102.6004 estimate D2E/DX2 ! ! A15 A(1,6,14) 109.5006 estimate D2E/DX2 ! ! A16 A(7,6,8) 111.093 estimate D2E/DX2 ! ! A17 A(7,6,14) 108.4608 estimate D2E/DX2 ! ! A18 A(8,6,14) 111.7789 estimate D2E/DX2 ! ! A19 A(6,8,9) 110.4479 estimate D2E/DX2 ! ! A20 A(6,8,10) 110.4429 estimate D2E/DX2 ! ! A21 A(6,8,11) 106.0404 estimate D2E/DX2 ! ! A22 A(9,8,10) 108.9833 estimate D2E/DX2 ! ! A23 A(9,8,11) 112.3705 estimate D2E/DX2 ! ! A24 A(10,8,11) 108.5168 estimate D2E/DX2 ! ! A25 A(4,11,8) 106.0404 estimate D2E/DX2 ! ! A26 A(4,11,12) 110.4479 estimate D2E/DX2 ! ! A27 A(4,11,13) 110.4429 estimate D2E/DX2 ! ! A28 A(8,11,12) 112.3705 estimate D2E/DX2 ! ! A29 A(8,11,13) 108.5168 estimate D2E/DX2 ! ! A30 A(12,11,13) 108.9833 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 13.8736 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 132.721 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -107.3902 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 133.9953 estimate D2E/DX2 ! ! D5 D(3,1,4,11) -107.1573 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 12.7315 estimate D2E/DX2 ! ! D7 D(6,1,4,5) -104.61 estimate D2E/DX2 ! ! D8 D(6,1,4,11) 14.2374 estimate D2E/DX2 ! ! D9 D(6,1,4,15) 134.1262 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 12.7315 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -107.1573 estimate D2E/DX2 ! ! D12 D(2,1,6,14) 133.9953 estimate D2E/DX2 ! ! D13 D(3,1,6,7) -107.3902 estimate D2E/DX2 ! ! D14 D(3,1,6,8) 132.721 estimate D2E/DX2 ! ! D15 D(3,1,6,14) 13.8736 estimate D2E/DX2 ! ! D16 D(4,1,6,7) 134.1262 estimate D2E/DX2 ! ! D17 D(4,1,6,8) 14.2374 estimate D2E/DX2 ! ! D18 D(4,1,6,14) -104.61 estimate D2E/DX2 ! ! D19 D(1,4,11,8) -46.1239 estimate D2E/DX2 ! ! D20 D(1,4,11,12) -168.1187 estimate D2E/DX2 ! ! D21 D(1,4,11,13) 71.2521 estimate D2E/DX2 ! ! D22 D(5,4,11,8) 71.1122 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -50.8825 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -171.5118 estimate D2E/DX2 ! ! D25 D(15,4,11,8) -167.5825 estimate D2E/DX2 ! ! D26 D(15,4,11,12) 70.4228 estimate D2E/DX2 ! ! D27 D(15,4,11,13) -50.2065 estimate D2E/DX2 ! ! D28 D(1,6,8,9) -168.1187 estimate D2E/DX2 ! ! D29 D(1,6,8,10) 71.2521 estimate D2E/DX2 ! ! D30 D(1,6,8,11) -46.1239 estimate D2E/DX2 ! ! D31 D(7,6,8,9) 70.4228 estimate D2E/DX2 ! ! D32 D(7,6,8,10) -50.2065 estimate D2E/DX2 ! ! D33 D(7,6,8,11) -167.5825 estimate D2E/DX2 ! ! D34 D(14,6,8,9) -50.8825 estimate D2E/DX2 ! ! D35 D(14,6,8,10) -171.5118 estimate D2E/DX2 ! ! D36 D(14,6,8,11) 71.1122 estimate D2E/DX2 ! ! D37 D(6,8,11,4) 60.3935 estimate D2E/DX2 ! ! D38 D(6,8,11,12) -178.8479 estimate D2E/DX2 ! ! D39 D(6,8,11,13) -58.2631 estimate D2E/DX2 ! ! D40 D(9,8,11,4) -178.8479 estimate D2E/DX2 ! ! D41 D(9,8,11,12) -58.0893 estimate D2E/DX2 ! ! D42 D(9,8,11,13) 62.4955 estimate D2E/DX2 ! ! D43 D(10,8,11,4) -58.2631 estimate D2E/DX2 ! ! D44 D(10,8,11,12) 62.4955 estimate D2E/DX2 ! ! D45 D(10,8,11,13) -176.9196 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.448384 -0.002407 0.308990 2 17 0 0.601325 0.283121 2.424335 3 17 0 2.488590 -0.292001 -0.268326 4 15 0 -0.907243 -1.550720 -0.404477 5 1 0 -1.716770 -1.940239 0.603214 6 15 0 -0.680359 1.550513 -0.719802 7 1 0 -0.914059 2.638291 0.044804 8 6 0 -2.251146 0.690039 -1.145489 9 1 0 -2.822390 1.274688 -1.835971 10 1 0 -2.835546 0.521768 -0.265114 11 6 0 -1.840425 -0.685602 -1.734793 12 1 0 -2.685656 -1.267625 -2.037669 13 1 0 -1.211369 -0.517414 -2.583852 14 1 0 -0.007744 1.940287 -1.823507 15 1 0 -0.270687 -2.639245 -0.886565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.140000 0.000000 3 Cl 2.140000 3.338107 0.000000 4 P 2.178081 3.693363 3.624168 0.000000 5 H 2.920557 3.692340 4.600144 1.350000 0.000000 6 P 2.178081 3.624168 3.693363 3.125469 3.874258 7 H 2.983175 3.674967 4.501409 4.213041 4.681785 8 C 3.143637 4.587572 4.919239 2.715911 3.203418 9 H 4.114583 5.554749 5.754871 3.701336 4.184230 10 H 3.374693 4.370603 5.385969 2.834251 2.840270 11 C 3.143637 4.919239 4.587572 1.840923 2.656253 12 H 4.114583 5.754871 5.554749 2.431093 2.892302 13 H 3.374693 5.385969 4.370603 2.431026 3.526649 14 H 2.920557 4.600144 3.692340 3.874258 4.885512 15 H 2.983175 4.501409 3.674967 1.350000 2.190709 6 7 8 9 10 6 P 0.000000 7 H 1.350000 0.000000 8 C 1.840923 2.645806 0.000000 9 H 2.431093 3.006403 1.070000 0.000000 10 H 2.431026 2.875384 1.070000 1.742026 0.000000 11 C 2.715911 3.882446 1.551889 2.194819 2.146617 12 H 3.701336 4.767749 2.194819 2.553964 2.523162 13 H 2.834251 4.117852 2.146617 2.523162 3.015692 14 H 1.350000 2.190709 2.656253 2.892302 3.526649 15 H 4.213041 5.397570 3.882446 4.767749 4.117852 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.742026 0.000000 14 H 3.203418 4.184230 2.840270 0.000000 15 H 2.645806 3.006403 2.875384 4.681785 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.501246 2 17 0 -1.324277 1.015889 1.840596 3 17 0 1.324277 -1.015889 1.840596 4 15 0 -0.889881 -1.284620 -1.015955 5 1 0 -2.213587 -1.033000 -1.099566 6 15 0 0.889881 1.284620 -1.015955 7 1 0 0.719684 2.601057 -0.769931 8 6 0 0.000000 0.775944 -2.545123 9 1 0 0.480381 1.183181 -3.410162 10 1 0 -1.014240 1.115758 -2.517852 11 6 0 0.000000 -0.775944 -2.545123 12 1 0 -0.480381 -1.183181 -3.410162 13 1 0 1.014240 -1.115758 -2.517852 14 1 0 2.213587 1.033000 -1.099566 15 1 0 -0.719684 -2.601057 -0.769931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789844 0.7360774 0.6950457 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 1024.9090310993 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= 8 SFac= 3.52D+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= 5.62D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) The electronic state of the initial guess is 3-B. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33454748. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 100 forward-backward iterations SCF Done: E(UB3LYP) = -3176.95574432 A.U. after 21 cycles NFock= 21 Conv=0.94D-08 -V/T= 2.0035 = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0072, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) The electronic state is 3-B. Alpha occ. eigenvalues -- -298.09678-100.73492-100.73491 -76.58113 -76.58108 Alpha occ. eigenvalues -- -35.76089 -31.10611 -31.10470 -31.10184 -10.20384 Alpha occ. eigenvalues -- -10.20338 -9.30321 -9.30320 -7.07110 -7.07107 Alpha occ. eigenvalues -- -7.06739 -7.06714 -7.06691 -7.06665 -6.57558 Alpha occ. eigenvalues -- -6.57538 -4.73793 -4.73792 -4.73748 -4.73729 Alpha occ. eigenvalues -- -4.73353 -4.73337 -4.14276 -2.71442 -2.70974 Alpha occ. eigenvalues -- -2.70360 -0.87255 -0.76271 -0.74735 -0.73440 Alpha occ. eigenvalues -- -0.70309 -0.65648 -0.53887 -0.53834 -0.49554 Alpha occ. eigenvalues -- -0.47144 -0.43497 -0.43308 -0.42815 -0.40979 Alpha occ. eigenvalues -- -0.39813 -0.37989 -0.36342 -0.34270 -0.33508 Alpha occ. eigenvalues -- -0.30271 -0.29045 -0.26992 -0.24587 -0.24406 Alpha occ. eigenvalues -- -0.22982 -0.22534 Alpha virt. eigenvalues -- -0.01839 0.00615 0.00644 0.01428 0.03898 Alpha virt. eigenvalues -- 0.04986 0.05724 0.08121 0.09560 0.10740 Alpha virt. eigenvalues -- 0.11945 0.13202 0.15173 0.15767 0.16077 Alpha virt. eigenvalues -- 0.20827 0.22446 0.25535 0.26952 0.38729 Alpha virt. eigenvalues -- 0.40129 0.41376 0.44839 0.46435 0.46827 Alpha virt. eigenvalues -- 0.60758 0.63790 0.66476 0.66948 0.69279 Alpha virt. eigenvalues -- 0.71597 0.71715 0.76126 0.76485 0.77793 Alpha virt. eigenvalues -- 0.79163 0.82773 0.83418 0.88598 0.90514 Alpha virt. eigenvalues -- 0.98126 0.98921 1.00502 1.01894 1.05224 Alpha virt. eigenvalues -- 1.06357 1.08981 1.09659 1.13988 1.71745 Alpha virt. eigenvalues -- 1.90128 1.94800 3.03407 3.04835 3.07279 Alpha virt. eigenvalues -- 3.07999 3.11396 23.82618 Beta occ. eigenvalues -- -298.09639-100.73403-100.73402 -76.58081 -76.58075 Beta occ. eigenvalues -- -35.71952 -31.07367 -31.07241 -31.07129 -10.20393 Beta occ. eigenvalues -- -10.20347 -9.30237 -9.30236 -7.07013 -7.07001 Beta occ. eigenvalues -- -7.06585 -7.06566 -7.06562 -7.06547 -6.57519 Beta occ. eigenvalues -- -6.57499 -4.73768 -4.73766 -4.73722 -4.73703 Beta occ. eigenvalues -- -4.73272 -4.73257 -4.05149 -2.61652 -2.61160 Beta occ. eigenvalues -- -2.61106 -0.87233 -0.76154 -0.74181 -0.72872 Beta occ. eigenvalues -- -0.70103 -0.65553 -0.53806 -0.53787 -0.49502 Beta occ. eigenvalues -- -0.47075 -0.43451 -0.42723 -0.42285 -0.39437 Beta occ. eigenvalues -- -0.33664 -0.33306 -0.32106 -0.30185 -0.28498 Beta occ. eigenvalues -- -0.27497 -0.26780 -0.25880 -0.23178 -0.21368 Beta virt. eigenvalues -- -0.06855 -0.06551 -0.01317 0.00687 0.00997 Beta virt. eigenvalues -- 0.01717 0.04276 0.05038 0.05845 0.08298 Beta virt. eigenvalues -- 0.09768 0.10852 0.12020 0.13233 0.15206 Beta virt. eigenvalues -- 0.16182 0.16479 0.21863 0.23126 0.26305 Beta virt. eigenvalues -- 0.27428 0.39138 0.40211 0.41792 0.44913 Beta virt. eigenvalues -- 0.46757 0.46958 0.60970 0.64004 0.66694 Beta virt. eigenvalues -- 0.67139 0.69507 0.71691 0.71719 0.76393 Beta virt. eigenvalues -- 0.76742 0.77991 0.79250 0.82992 0.83515 Beta virt. eigenvalues -- 0.88761 0.90663 0.98161 0.98921 1.00531 Beta virt. eigenvalues -- 1.01903 1.05226 1.06377 1.08991 1.09757 Beta virt. eigenvalues -- 1.14013 1.72321 1.92817 1.94819 3.06724 Beta virt. eigenvalues -- 3.08767 3.14442 3.18336 3.18540 23.85295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.359930 0.265425 0.265425 -0.090044 -0.009796 -0.090044 2 Cl 0.265425 17.219340 -0.045341 -0.040342 0.001660 -0.043149 3 Cl 0.265425 -0.045341 17.219340 -0.043149 0.000140 -0.040342 4 P -0.090044 -0.040342 -0.043149 14.497275 0.252053 -0.078532 5 H -0.009796 0.001660 0.000140 0.252053 0.747998 0.004087 6 P -0.090044 -0.043149 -0.040342 -0.078532 0.004087 14.497275 7 H -0.011244 0.001463 0.000088 0.002479 -0.000007 0.283547 8 C 0.017258 0.000210 0.000186 -0.104326 -0.001288 0.107592 9 H -0.003671 -0.000005 -0.000003 0.005261 -0.000025 -0.030316 10 H 0.007339 -0.000002 -0.000008 -0.007397 0.001832 -0.029583 11 C 0.017258 0.000186 0.000210 0.107592 -0.021500 -0.104326 12 H -0.003671 -0.000003 -0.000005 -0.030316 -0.001216 0.005261 13 H 0.007339 -0.000008 -0.000002 -0.029583 0.001100 -0.007397 14 H -0.009796 0.000140 0.001660 0.004087 0.000004 0.252053 15 H -0.011244 0.000088 0.001463 0.283547 -0.031502 0.002479 7 8 9 10 11 12 1 Ni -0.011244 0.017258 -0.003671 0.007339 0.017258 -0.003671 2 Cl 0.001463 0.000210 -0.000005 -0.000002 0.000186 -0.000003 3 Cl 0.000088 0.000186 -0.000003 -0.000008 0.000210 -0.000005 4 P 0.002479 -0.104326 0.005261 -0.007397 0.107592 -0.030316 5 H -0.000007 -0.001288 -0.000025 0.001832 -0.021500 -0.001216 6 P 0.283547 0.107592 -0.030316 -0.029583 -0.104326 0.005261 7 H 0.720739 -0.023093 -0.000358 -0.002001 0.001311 -0.000015 8 C -0.023093 5.867014 0.357293 0.357161 0.228150 -0.028096 9 H -0.000358 0.357293 0.456973 -0.019180 -0.028096 -0.001950 10 H -0.002001 0.357161 -0.019180 0.440520 -0.034711 -0.002154 11 C 0.001311 0.228150 -0.028096 -0.034711 5.867014 0.357293 12 H -0.000015 -0.028096 -0.001950 -0.002154 0.357293 0.456973 13 H -0.000061 -0.034711 -0.002154 0.003063 0.357161 -0.019180 14 H -0.031502 -0.021500 -0.001216 0.001100 -0.001288 -0.000025 15 H 0.000002 0.001311 -0.000015 -0.000061 -0.023093 -0.000358 13 14 15 1 Ni 0.007339 -0.009796 -0.011244 2 Cl -0.000008 0.000140 0.000088 3 Cl -0.000002 0.001660 0.001463 4 P -0.029583 0.004087 0.283547 5 H 0.001100 0.000004 -0.031502 6 P -0.007397 0.252053 0.002479 7 H -0.000061 -0.031502 0.000002 8 C -0.034711 -0.021500 0.001311 9 H -0.002154 -0.001216 -0.000015 10 H 0.003063 0.001100 -0.000061 11 C 0.357161 -0.001288 -0.023093 12 H -0.019180 -0.000025 -0.000358 13 H 0.440520 0.001832 -0.002001 14 H 0.001832 0.747998 -0.000007 15 H -0.002001 -0.000007 0.720739 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Ni 1.780994 -0.034003 -0.034003 0.044634 -0.000844 0.044634 2 Cl -0.034003 0.120042 0.004651 0.003289 -0.000310 0.003296 3 Cl -0.034003 0.004651 0.120042 0.003296 0.000012 0.003289 4 P 0.044634 0.003289 0.003296 -0.081611 0.014743 0.007177 5 H -0.000844 -0.000310 0.000012 0.014743 -0.019613 -0.000487 6 P 0.044634 0.003296 0.003289 0.007177 -0.000487 -0.081611 7 H -0.000211 -0.000272 0.000007 -0.000201 -0.000002 0.011748 8 C -0.003200 -0.000039 -0.000011 0.001451 0.000317 0.021362 9 H 0.000059 0.000000 -0.000001 -0.000162 0.000006 -0.004311 10 H 0.000866 -0.000011 0.000000 0.000022 -0.000091 -0.000246 11 C -0.003200 -0.000011 -0.000039 0.021362 -0.000440 0.001451 12 H 0.000059 -0.000001 0.000000 -0.004311 -0.000099 -0.000162 13 H 0.000866 0.000000 -0.000011 -0.000246 -0.000006 0.000022 14 H -0.000844 0.000012 -0.000310 -0.000487 0.000000 0.014743 15 H -0.000211 0.000007 -0.000272 0.011748 0.001890 -0.000201 7 8 9 10 11 12 1 Ni -0.000211 -0.003200 0.000059 0.000866 -0.003200 0.000059 2 Cl -0.000272 -0.000039 0.000000 -0.000011 -0.000011 -0.000001 3 Cl 0.000007 -0.000011 -0.000001 0.000000 -0.000039 0.000000 4 P -0.000201 0.001451 -0.000162 0.000022 0.021362 -0.004311 5 H -0.000002 0.000317 0.000006 -0.000091 -0.000440 -0.000099 6 P 0.011748 0.021362 -0.004311 -0.000246 0.001451 -0.000162 7 H -0.018382 0.000526 0.000060 0.000099 0.000030 -0.000001 8 C 0.000526 -0.021630 0.002934 -0.000534 -0.006580 -0.000275 9 H 0.000060 0.002934 0.001446 0.000265 -0.000275 0.000169 10 H 0.000099 -0.000534 0.000265 0.000173 -0.000132 0.000095 11 C 0.000030 -0.006580 -0.000275 -0.000132 -0.021630 0.002934 12 H -0.000001 -0.000275 0.000169 0.000095 0.002934 0.001446 13 H 0.000008 -0.000132 0.000095 0.000000 -0.000534 0.000265 14 H 0.001890 -0.000440 -0.000099 -0.000006 0.000317 0.000006 15 H 0.000000 0.000030 -0.000001 0.000008 0.000526 0.000060 13 14 15 1 Ni 0.000866 -0.000844 -0.000211 2 Cl 0.000000 0.000012 0.000007 3 Cl -0.000011 -0.000310 -0.000272 4 P -0.000246 -0.000487 0.011748 5 H -0.000006 0.000000 0.001890 6 P 0.000022 0.014743 -0.000201 7 H 0.000008 0.001890 0.000000 8 C -0.000132 -0.000440 0.000030 9 H 0.000095 -0.000099 -0.000001 10 H 0.000000 -0.000006 0.000008 11 C -0.000534 0.000317 0.000526 12 H 0.000265 0.000006 0.000060 13 H 0.000173 -0.000091 0.000099 14 H -0.000091 -0.019613 -0.000002 15 H 0.000099 -0.000002 -0.018382 Mulliken charges and spin densities: 1 2 1 Ni 0.289537 1.795596 2 Cl -0.359661 0.096650 3 Cl -0.359661 0.096650 4 P 0.271395 0.020705 5 H 0.056462 -0.004924 6 P 0.271395 0.020705 7 H 0.058653 -0.004701 8 C -0.723162 -0.006221 9 H 0.267462 0.000184 10 H 0.284084 0.000509 11 C -0.723162 -0.006221 12 H 0.267462 0.000184 13 H 0.284084 0.000509 14 H 0.056462 -0.004924 15 H 0.058653 -0.004701 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Ni 0.289537 1.795596 2 Cl -0.359661 0.096650 3 Cl -0.359661 0.096650 4 P 0.386510 0.011081 6 P 0.386510 0.011081 8 C -0.171617 -0.005529 11 C -0.171617 -0.005529 Electronic spatial extent (au): = 1900.3215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -12.0701 Tot= 12.0701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6961 YY= -78.8242 ZZ= -86.0740 XY= 10.5305 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1646 YY= 4.7072 ZZ= -2.5425 XY= 10.5305 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -38.6865 XYY= 0.0000 XXY= 0.0000 XXZ= -17.4778 XZZ= 0.0000 YZZ= 0.0000 YYZ= -13.9829 XYZ= 9.2952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.3632 YYYY= -620.8485 ZZZZ= -1361.8720 XXXY= 30.4117 XXXZ= 0.0000 YYYX= 30.1366 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -204.9270 XXZZ= -342.6449 YYZZ= -339.6942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.1642 N-N= 1.024909031099D+03 E-N=-9.610277581327D+03 KE= 3.165818340473D+03 Symmetry A KE= 1.967239527411D+03 Symmetry B KE= 1.198578813062D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ni(61) 0.11263 -22.53408 -8.04072 -7.51656 2 Cl(35) 0.02268 4.97287 1.77444 1.65877 3 Cl(35) 0.02268 4.97287 1.77444 1.65877 4 P(31) 0.06786 61.45392 21.92828 20.49882 5 H(1) -0.00038 -0.85643 -0.30560 -0.28567 6 P(31) 0.06786 61.45392 21.92828 20.49882 7 H(1) -0.00033 -0.72792 -0.25974 -0.24281 8 C(13) -0.00290 -1.63234 -0.58246 -0.54449 9 H(1) 0.00029 0.63817 0.22771 0.21287 10 H(1) 0.00008 0.17760 0.06337 0.05924 11 C(13) -0.00290 -1.63234 -0.58246 -0.54449 12 H(1) 0.00029 0.63817 0.22771 0.21287 13 H(1) 0.00008 0.17760 0.06337 0.05924 14 H(1) -0.00038 -0.85643 -0.30560 -0.28567 15 H(1) -0.00033 -0.72792 -0.25974 -0.24281 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.114982 -0.131075 0.246057 2 Atom -0.123394 -0.132621 0.256015 3 Atom -0.123394 -0.132621 0.256015 4 Atom -0.059802 -0.029027 0.088829 5 Atom 0.008320 -0.007888 -0.000433 6 Atom -0.059802 -0.029027 0.088829 7 Atom -0.009704 0.013601 -0.003898 8 Atom -0.007584 -0.005649 0.013234 9 Atom -0.003931 -0.002858 0.006788 10 Atom -0.005311 -0.004386 0.009697 11 Atom -0.007584 -0.005649 0.013234 12 Atom -0.003931 -0.002858 0.006788 13 Atom -0.005311 -0.004386 0.009697 14 Atom 0.008320 -0.007888 -0.000433 15 Atom -0.009704 0.013601 -0.003898 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.116642 0.000000 0.000000 2 Atom 0.203605 0.085943 -0.021991 3 Atom 0.203605 -0.085943 0.021991 4 Atom 0.036853 0.062616 0.097274 5 Atom 0.007679 0.013753 0.006933 6 Atom 0.036853 -0.062616 -0.097274 7 Atom 0.005743 -0.003612 -0.011537 8 Atom -0.000938 -0.002239 -0.008006 9 Atom 0.000296 -0.000935 -0.003024 10 Atom -0.001678 0.005740 -0.006142 11 Atom -0.000938 0.002239 0.008006 12 Atom 0.000296 0.000935 0.003024 13 Atom -0.001678 -0.005740 0.006142 14 Atom 0.007679 -0.013753 -0.006933 15 Atom 0.005743 0.003612 0.011537 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2399 11.460 4.089 3.823 0.6823 0.7310 0.0000 1 Ni(61) Bbb -0.0061 0.292 0.104 0.097 0.7310 -0.6823 0.0000 Bcc 0.2461 -11.752 -4.193 -3.920 0.0000 0.0000 1.0000 Baa -0.3414 -17.866 -6.375 -5.960 0.7034 -0.6994 -0.1269 2 Cl(35) Bbb 0.0653 3.418 1.220 1.140 0.6679 0.7114 -0.2189 Bcc 0.2761 14.449 5.156 4.820 0.2434 0.0692 0.9674 Baa -0.3414 -17.866 -6.375 -5.960 0.7034 -0.6994 0.1269 3 Cl(35) Bbb 0.0653 3.418 1.220 1.140 0.6679 0.7114 0.2189 Bcc 0.2761 14.449 5.156 4.820 -0.2434 -0.0692 0.9674 Baa -0.0848 -18.336 -6.543 -6.116 -0.5733 0.7855 -0.2333 4 P(31) Bbb -0.0821 -17.747 -6.333 -5.920 0.7604 0.4040 -0.5085 Bcc 0.1669 36.083 12.875 12.036 0.3051 0.4689 0.8289 Baa -0.0121 -6.444 -2.299 -2.150 0.0981 0.7999 -0.5921 5 H(1) Bbb -0.0099 -5.258 -1.876 -1.754 0.6465 -0.5035 -0.5732 Bcc 0.0219 11.702 4.176 3.903 0.7566 0.3265 0.5665 Baa -0.0848 -18.336 -6.543 -6.116 -0.5733 0.7855 0.2333 6 P(31) Bbb -0.0821 -17.747 -6.333 -5.920 0.7604 0.4040 0.5085 Bcc 0.1669 36.083 12.875 12.036 -0.3051 -0.4689 0.8289 Baa -0.0114 -6.104 -2.178 -2.036 0.9171 -0.0270 0.3978 7 H(1) Bbb -0.0094 -5.007 -1.787 -1.670 -0.3352 0.4882 0.8058 Bcc 0.0208 11.111 3.965 3.706 0.2160 0.8723 -0.4386 Baa -0.0099 -1.323 -0.472 -0.441 0.6087 0.7295 0.3120 8 C(13) Bbb -0.0064 -0.865 -0.309 -0.289 0.7899 -0.5941 -0.1518 Bcc 0.0163 2.188 0.781 0.730 -0.0746 -0.3388 0.9379 Baa -0.0040 -2.142 -0.764 -0.715 0.9924 -0.1100 0.0551 9 H(1) Bbb -0.0037 -1.988 -0.709 -0.663 0.0902 0.9549 0.2827 Bcc 0.0077 4.130 1.474 1.378 -0.0838 -0.2756 0.9576 Baa -0.0074 -3.956 -1.412 -1.320 0.8252 -0.3837 -0.4145 10 H(1) Bbb -0.0064 -3.437 -1.226 -1.146 0.4803 0.8628 0.1576 Bcc 0.0139 7.393 2.638 2.466 0.2972 -0.3291 0.8963 Baa -0.0099 -1.323 -0.472 -0.441 0.6087 0.7295 -0.3120 11 C(13) Bbb -0.0064 -0.865 -0.309 -0.289 0.7899 -0.5941 0.1518 Bcc 0.0163 2.188 0.781 0.730 0.0746 0.3388 0.9379 Baa -0.0040 -2.142 -0.764 -0.715 0.9924 -0.1100 -0.0551 12 H(1) Bbb -0.0037 -1.988 -0.709 -0.663 0.0902 0.9549 -0.2827 Bcc 0.0077 4.130 1.474 1.378 0.0838 0.2756 0.9576 Baa -0.0074 -3.956 -1.412 -1.320 0.8252 -0.3837 0.4145 13 H(1) Bbb -0.0064 -3.437 -1.226 -1.146 0.4803 0.8628 -0.1576 Bcc 0.0139 7.393 2.638 2.466 -0.2972 0.3291 0.8963 Baa -0.0121 -6.444 -2.299 -2.150 0.0981 0.7999 0.5921 14 H(1) Bbb -0.0099 -5.258 -1.876 -1.754 0.6465 -0.5035 0.5732 Bcc 0.0219 11.702 4.176 3.903 0.7566 0.3265 -0.5665 Baa -0.0114 -6.104 -2.178 -2.036 0.9171 -0.0270 -0.3978 15 H(1) Bbb -0.0094 -5.007 -1.787 -1.670 0.3352 -0.4882 0.8058 Bcc 0.0208 11.111 3.965 3.706 0.2160 0.8723 0.4386 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.026507229 -0.000049151 0.018589204 2 17 -0.010414852 0.006807027 0.039044919 3 17 0.033144665 -0.006849173 -0.023104772 4 15 0.020010878 0.008404107 -0.003692019 5 1 -0.028784113 -0.014039371 0.014361081 6 15 0.003324726 -0.008447377 0.020057000 7 1 -0.010825535 0.028864391 0.010384013 8 6 -0.002321739 -0.005239310 -0.020253869 9 1 -0.011446094 0.003834375 -0.012207517 10 1 -0.007066145 0.003378220 0.016760407 11 6 -0.019820275 0.005280367 0.004725939 12 1 -0.015386025 -0.003784622 -0.006609528 13 1 0.013342373 -0.003389858 -0.012358963 14 1 0.003731533 0.014085825 -0.031930157 15 1 0.006003372 -0.028855450 -0.013765738 ------------------------------------------------------------------- Cartesian Forces: Max 0.039044919 RMS 0.016408939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040744019 RMS 0.012891902 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00828 0.01818 0.03254 0.04406 0.04863 Eigenvalues --- 0.05195 0.05813 0.05818 0.06259 0.06605 Eigenvalues --- 0.06971 0.07252 0.07275 0.07669 0.08839 Eigenvalues --- 0.08861 0.09674 0.11003 0.11097 0.11277 Eigenvalues --- 0.11506 0.14178 0.14760 0.14920 0.15844 Eigenvalues --- 0.15844 0.19178 0.20090 0.22937 0.23138 Eigenvalues --- 0.25638 0.25638 0.25638 0.25638 0.26678 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-6.42304790D-02 EMin= 8.27621654D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.04777232 RMS(Int)= 0.00084262 Iteration 2 RMS(Cart)= 0.00087793 RMS(Int)= 0.00037800 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00037800 ClnCor: largest displacement from symmetrization is 6.22D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04401 0.03876 0.00000 0.10778 0.10778 4.15180 R2 4.04401 0.03876 0.00000 0.10778 0.10778 4.15180 R3 4.11598 0.04074 0.00000 0.12092 0.12117 4.23715 R4 4.11598 0.04074 0.00000 0.12092 0.12117 4.23715 R5 2.55113 0.03204 0.00000 0.06187 0.06187 2.61300 R6 3.47884 0.02445 0.00000 0.05077 0.05060 3.52944 R7 2.55113 0.03101 0.00000 0.05989 0.05989 2.61102 R8 2.55113 0.03101 0.00000 0.05989 0.05989 2.61102 R9 3.47884 0.02445 0.00000 0.05077 0.05060 3.52944 R10 2.55113 0.03204 0.00000 0.06187 0.06187 2.61300 R11 2.02201 0.01608 0.00000 0.02282 0.02282 2.04482 R12 2.02201 0.01712 0.00000 0.02428 0.02428 2.04629 R13 2.93264 0.00781 0.00000 0.01558 0.01529 2.94793 R14 2.02201 0.01608 0.00000 0.02282 0.02282 2.04482 R15 2.02201 0.01712 0.00000 0.02428 0.02428 2.04629 A1 1.78911 0.01294 0.00000 0.04751 0.04775 1.83686 A2 2.05231 -0.00168 0.00000 -0.00648 -0.00687 2.04543 A3 1.99194 -0.00268 0.00000 -0.00925 -0.00977 1.98218 A4 1.99194 -0.00268 0.00000 -0.00925 -0.00977 1.98218 A5 2.05231 -0.00168 0.00000 -0.00648 -0.00687 2.04543 A6 1.60036 -0.00690 0.00000 -0.02589 -0.02577 1.57460 A7 1.91115 0.00613 0.00000 0.03029 0.03051 1.94165 A8 1.79071 0.00333 0.00000 0.01324 0.01332 1.80403 A9 1.97869 0.00727 0.00000 0.03365 0.03360 2.01229 A10 1.95091 -0.01034 0.00000 -0.04217 -0.04246 1.90845 A11 1.89300 -0.00190 0.00000 -0.01524 -0.01698 1.87602 A12 1.93894 -0.00438 0.00000 -0.01865 -0.01939 1.91955 A13 1.97869 0.00727 0.00000 0.03365 0.03360 2.01229 A14 1.79071 0.00333 0.00000 0.01324 0.01332 1.80403 A15 1.91115 0.00613 0.00000 0.03029 0.03051 1.94165 A16 1.93894 -0.00438 0.00000 -0.01865 -0.01939 1.91955 A17 1.89300 -0.00190 0.00000 -0.01524 -0.01698 1.87602 A18 1.95091 -0.01034 0.00000 -0.04217 -0.04246 1.90845 A19 1.92768 0.00333 0.00000 0.01495 0.01532 1.94300 A20 1.92759 -0.00553 0.00000 -0.02404 -0.02409 1.90350 A21 1.85075 0.00309 0.00000 0.01452 0.01408 1.86484 A22 1.90212 0.00020 0.00000 -0.00156 -0.00156 1.90055 A23 1.96124 -0.00330 0.00000 -0.01220 -0.01229 1.94895 A24 1.89398 0.00208 0.00000 0.00784 0.00811 1.90209 A25 1.85075 0.00309 0.00000 0.01452 0.01408 1.86484 A26 1.92768 0.00333 0.00000 0.01495 0.01532 1.94300 A27 1.92759 -0.00553 0.00000 -0.02404 -0.02409 1.90350 A28 1.96124 -0.00330 0.00000 -0.01220 -0.01229 1.94895 A29 1.89398 0.00208 0.00000 0.00784 0.00811 1.90209 A30 1.90212 0.00020 0.00000 -0.00156 -0.00156 1.90055 D1 0.24214 -0.00250 0.00000 -0.00877 -0.00849 0.23365 D2 2.31642 -0.00991 0.00000 -0.03674 -0.03656 2.27985 D3 -1.87431 -0.00941 0.00000 -0.03381 -0.03374 -1.90805 D4 2.33866 0.01186 0.00000 0.04422 0.04419 2.38285 D5 -1.87025 0.00446 0.00000 0.01624 0.01612 -1.85413 D6 0.22221 0.00496 0.00000 0.01917 0.01894 0.24115 D7 -1.82579 0.00538 0.00000 0.01993 0.02017 -1.80562 D8 0.24849 -0.00203 0.00000 -0.00804 -0.00791 0.24058 D9 2.34094 -0.00152 0.00000 -0.00511 -0.00508 2.33586 D10 0.22221 0.00496 0.00000 0.01917 0.01894 0.24115 D11 -1.87025 0.00446 0.00000 0.01624 0.01612 -1.85413 D12 2.33866 0.01186 0.00000 0.04422 0.04419 2.38285 D13 -1.87431 -0.00941 0.00000 -0.03381 -0.03374 -1.90805 D14 2.31642 -0.00991 0.00000 -0.03674 -0.03656 2.27985 D15 0.24214 -0.00250 0.00000 -0.00877 -0.00849 0.23365 D16 2.34094 -0.00152 0.00000 -0.00511 -0.00508 2.33586 D17 0.24849 -0.00203 0.00000 -0.00804 -0.00791 0.24058 D18 -1.82579 0.00538 0.00000 0.01993 0.02017 -1.80562 D19 -0.80501 0.00276 0.00000 0.01629 0.01633 -0.78868 D20 -2.93422 0.00294 0.00000 0.01353 0.01339 -2.92083 D21 1.24358 0.00412 0.00000 0.02142 0.02127 1.26485 D22 1.24114 0.00708 0.00000 0.03993 0.03957 1.28072 D23 -0.88807 0.00726 0.00000 0.03716 0.03663 -0.85143 D24 -2.99344 0.00844 0.00000 0.04506 0.04451 -2.94893 D25 -2.92487 -0.00561 0.00000 -0.02198 -0.02141 -2.94628 D26 1.22911 -0.00543 0.00000 -0.02475 -0.02436 1.20475 D27 -0.87627 -0.00425 0.00000 -0.01685 -0.01648 -0.89274 D28 -2.93422 0.00294 0.00000 0.01353 0.01339 -2.92083 D29 1.24358 0.00412 0.00000 0.02142 0.02127 1.26485 D30 -0.80501 0.00276 0.00000 0.01629 0.01633 -0.78868 D31 1.22911 -0.00543 0.00000 -0.02475 -0.02436 1.20475 D32 -0.87627 -0.00425 0.00000 -0.01685 -0.01648 -0.89274 D33 -2.92487 -0.00561 0.00000 -0.02198 -0.02141 -2.94628 D34 -0.88807 0.00726 0.00000 0.03716 0.03663 -0.85143 D35 -2.99344 0.00844 0.00000 0.04506 0.04451 -2.94893 D36 1.24114 0.00708 0.00000 0.03993 0.03957 1.28072 D37 1.05407 -0.00460 0.00000 -0.02209 -0.02236 1.03171 D38 -3.12148 -0.00041 0.00000 -0.00137 -0.00159 -3.12307 D39 -1.01688 -0.00085 0.00000 -0.00575 -0.00588 -1.02276 D40 -3.12148 -0.00041 0.00000 -0.00137 -0.00159 -3.12307 D41 -1.01385 0.00377 0.00000 0.01934 0.01919 -0.99466 D42 1.09075 0.00334 0.00000 0.01496 0.01490 1.10565 D43 -1.01688 -0.00085 0.00000 -0.00575 -0.00588 -1.02276 D44 1.09075 0.00334 0.00000 0.01496 0.01490 1.10565 D45 -3.08783 0.00291 0.00000 0.01059 0.01061 -3.07722 Item Value Threshold Converged? Maximum Force 0.040744 0.000450 NO RMS Force 0.012892 0.000300 NO Maximum Displacement 0.198321 0.001800 NO RMS Displacement 0.047618 0.001200 NO Predicted change in Energy=-3.118669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.513328 -0.002527 0.354535 2 17 0 0.617786 0.291634 2.529282 3 17 0 2.592846 -0.300738 -0.288616 4 15 0 -0.893163 -1.577243 -0.400135 5 1 0 -1.762664 -1.989951 0.592645 6 15 0 -0.671414 1.576993 -0.707997 7 1 0 -0.952461 2.705808 0.037566 8 6 0 -2.256830 0.698083 -1.157736 9 1 0 -2.837599 1.272585 -1.867340 10 1 0 -2.845638 0.549873 -0.261132 11 6 0 -1.853896 -0.693611 -1.735979 12 1 0 -2.720324 -1.265429 -2.041278 13 1 0 -1.211134 -0.545502 -2.594746 14 1 0 -0.033191 1.990130 -1.862969 15 1 0 -0.290741 -2.706653 -0.920321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.197036 0.000000 3 Cl 2.197036 3.491750 0.000000 4 P 2.242202 3.789083 3.714049 0.000000 5 H 3.030955 3.823968 4.754002 1.382741 0.000000 6 P 2.242202 3.714049 3.789083 3.176973 3.950391 7 H 3.095818 3.808222 4.659926 4.305766 4.797363 8 C 3.232893 4.692837 5.027163 2.758741 3.245544 9 H 4.217980 5.677344 5.870047 3.749005 4.225062 10 H 3.459313 4.455154 5.504671 2.890693 2.890065 11 C 3.232893 5.027163 4.692837 1.867698 2.666705 12 H 4.217980 5.870047 5.677344 2.475702 2.894754 13 H 3.459313 5.504671 4.455154 2.445795 3.542609 14 H 3.030955 4.754002 3.823968 3.950391 4.986197 15 H 3.095818 4.659926 3.808222 1.381693 2.229190 6 7 8 9 10 6 P 0.000000 7 H 1.381693 0.000000 8 C 1.867698 2.676021 0.000000 9 H 2.475702 3.039168 1.082074 0.000000 10 H 2.445795 2.884683 1.082847 1.761329 0.000000 11 C 2.758741 3.938794 1.559978 2.202465 2.169096 12 H 3.749005 4.818471 2.202465 2.546669 2.545574 13 H 2.890693 4.191300 2.169096 2.545574 3.052409 14 H 1.382741 2.229190 2.666705 2.894754 3.542609 15 H 4.305766 5.536259 3.938794 4.818471 4.191300 11 12 13 14 15 11 C 0.000000 12 H 1.082074 0.000000 13 H 1.082847 1.761329 0.000000 14 H 3.245544 4.225062 2.890065 0.000000 15 H 2.676021 3.039168 2.884683 4.797363 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.537911 2 17 0 -1.401147 1.041569 1.871661 3 17 0 1.401147 -1.041569 1.871661 4 15 0 -0.881753 -1.321288 -1.044550 5 1 0 -2.238834 -1.096889 -1.185791 6 15 0 0.881753 1.321288 -1.044550 7 1 0 0.703344 2.677284 -0.848287 8 6 0 0.000000 0.779989 -2.599478 9 1 0 0.479765 1.179494 -3.483279 10 1 0 -1.023435 1.132202 -2.566528 11 6 0 0.000000 -0.779989 -2.599478 12 1 0 -0.479765 -1.179494 -3.483279 13 1 0 1.023435 -1.132202 -2.566528 14 1 0 2.238834 1.096889 -1.185791 15 1 0 -0.703344 -2.677284 -0.848287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032119 0.7047158 0.6590451 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 999.4192105929 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= 8 SFac= 3.52D+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= 6.13D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007419 Ang= -0.85 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0077 S= 1.0026 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 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3176.98703757 A.U. after 17 cycles NFock= 17 Conv=0.96D-08 -V/T= 2.0037 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.025381847 -0.000047064 0.017799987 2 17 -0.009385218 0.003817996 0.019257713 3 17 0.014899207 -0.003828220 -0.015390819 4 15 0.014526485 0.004029251 -0.000135258 5 1 -0.016207619 -0.008416699 0.003487822 6 15 0.004811332 -0.004065107 0.013696639 7 1 -0.007411840 0.014929153 0.001841119 8 6 -0.001986728 -0.004882511 -0.013323896 9 1 -0.004920936 0.000978041 -0.005812250 10 1 -0.002992210 0.003188211 0.008189809 11 6 -0.013191580 0.004910655 0.002679529 12 1 -0.007143363 -0.000955671 -0.002648299 13 1 0.006672701 -0.003195036 -0.005608724 14 1 -0.002221080 0.008450870 -0.016411649 15 1 -0.000830997 -0.014913869 -0.007621723 ------------------------------------------------------------------- Cartesian Forces: Max 0.025381847 RMS 0.009794978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025090072 RMS 0.007306065 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-02 DEPred=-3.12D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0264D+00 Trust test= 1.00D+00 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.556 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.84946. Iteration 1 RMS(Cart)= 0.08407727 RMS(Int)= 0.00461591 Iteration 2 RMS(Cart)= 0.00477706 RMS(Int)= 0.00193604 Iteration 3 RMS(Cart)= 0.00001875 RMS(Int)= 0.00193598 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00193598 ClnCor: largest displacement from symmetrization is 7.85D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15180 0.01913 0.19934 0.00000 0.19934 4.35113 R2 4.15180 0.01913 0.19934 0.00000 0.19934 4.35113 R3 4.23715 0.02509 0.22410 0.00000 0.22527 4.46242 R4 4.23715 0.02509 0.22410 0.00000 0.22527 4.46242 R5 2.61300 0.01521 0.11443 0.00000 0.11443 2.72743 R6 3.52944 0.01258 0.09358 0.00000 0.09276 3.62219 R7 2.61102 0.01470 0.11076 0.00000 0.11076 2.72178 R8 2.61102 0.01470 0.11076 0.00000 0.11076 2.72178 R9 3.52944 0.01258 0.09358 0.00000 0.09276 3.62219 R10 2.61300 0.01521 0.11443 0.00000 0.11443 2.72743 R11 2.04482 0.00697 0.04220 0.00000 0.04220 2.08702 R12 2.04629 0.00797 0.04490 0.00000 0.04490 2.09119 R13 2.94793 0.00113 0.02827 0.00000 0.02678 2.97471 R14 2.04482 0.00697 0.04220 0.00000 0.04220 2.08702 R15 2.04629 0.00797 0.04490 0.00000 0.04490 2.09119 A1 1.83686 0.01066 0.08831 0.00000 0.08964 1.92650 A2 2.04543 -0.00173 -0.01271 0.00000 -0.01481 2.03063 A3 1.98218 -0.00237 -0.01806 0.00000 -0.02084 1.96133 A4 1.98218 -0.00237 -0.01806 0.00000 -0.02084 1.96133 A5 2.04543 -0.00173 -0.01271 0.00000 -0.01481 2.03063 A6 1.57460 -0.00527 -0.04765 0.00000 -0.04681 1.52779 A7 1.94165 0.00508 0.05642 0.00000 0.05718 1.99884 A8 1.80403 0.00235 0.02464 0.00000 0.02492 1.82896 A9 2.01229 0.00593 0.06214 0.00000 0.06171 2.07400 A10 1.90845 -0.00767 -0.07853 0.00000 -0.07964 1.82881 A11 1.87602 -0.00245 -0.03140 0.00000 -0.04030 1.83572 A12 1.91955 -0.00398 -0.03585 0.00000 -0.03920 1.88035 A13 2.01229 0.00593 0.06214 0.00000 0.06171 2.07400 A14 1.80403 0.00235 0.02464 0.00000 0.02492 1.82896 A15 1.94165 0.00508 0.05642 0.00000 0.05718 1.99884 A16 1.91955 -0.00398 -0.03585 0.00000 -0.03920 1.88035 A17 1.87602 -0.00245 -0.03140 0.00000 -0.04030 1.83572 A18 1.90845 -0.00767 -0.07853 0.00000 -0.07964 1.82881 A19 1.94300 0.00179 0.02832 0.00000 0.03006 1.97305 A20 1.90350 -0.00374 -0.04455 0.00000 -0.04469 1.85882 A21 1.86484 0.00215 0.02604 0.00000 0.02381 1.88865 A22 1.90055 0.00022 -0.00289 0.00000 -0.00282 1.89773 A23 1.94895 -0.00210 -0.02273 0.00000 -0.02310 1.92585 A24 1.90209 0.00164 0.01500 0.00000 0.01630 1.91839 A25 1.86484 0.00215 0.02604 0.00000 0.02381 1.88865 A26 1.94300 0.00179 0.02832 0.00000 0.03006 1.97305 A27 1.90350 -0.00374 -0.04455 0.00000 -0.04469 1.85882 A28 1.94895 -0.00210 -0.02273 0.00000 -0.02310 1.92585 A29 1.90209 0.00164 0.01500 0.00000 0.01630 1.91839 A30 1.90055 0.00022 -0.00289 0.00000 -0.00282 1.89773 D1 0.23365 -0.00230 -0.01571 0.00000 -0.01430 0.21935 D2 2.27985 -0.00760 -0.06762 0.00000 -0.06665 2.21320 D3 -1.90805 -0.00766 -0.06240 0.00000 -0.06174 -1.96979 D4 2.38285 0.00915 0.08172 0.00000 0.08133 2.46418 D5 -1.85413 0.00386 0.02980 0.00000 0.02898 -1.82516 D6 0.24115 0.00379 0.03503 0.00000 0.03390 0.27504 D7 -1.80562 0.00394 0.03730 0.00000 0.03840 -1.76722 D8 0.24058 -0.00136 -0.01462 0.00000 -0.01395 0.22664 D9 2.33586 -0.00142 -0.00940 0.00000 -0.00903 2.32683 D10 0.24115 0.00379 0.03503 0.00000 0.03390 0.27504 D11 -1.85413 0.00386 0.02980 0.00000 0.02898 -1.82516 D12 2.38285 0.00915 0.08172 0.00000 0.08133 2.46418 D13 -1.90805 -0.00766 -0.06240 0.00000 -0.06174 -1.96979 D14 2.27985 -0.00760 -0.06762 0.00000 -0.06665 2.21320 D15 0.23365 -0.00230 -0.01571 0.00000 -0.01430 0.21935 D16 2.33586 -0.00142 -0.00940 0.00000 -0.00903 2.32683 D17 0.24058 -0.00136 -0.01462 0.00000 -0.01395 0.22664 D18 -1.80562 0.00394 0.03730 0.00000 0.03840 -1.76722 D19 -0.78868 0.00174 0.03021 0.00000 0.03037 -0.75831 D20 -2.92083 0.00185 0.02477 0.00000 0.02402 -2.89681 D21 1.26485 0.00290 0.03934 0.00000 0.03859 1.30345 D22 1.28072 0.00531 0.07319 0.00000 0.07126 1.35197 D23 -0.85143 0.00542 0.06775 0.00000 0.06490 -0.78653 D24 -2.94893 0.00646 0.08233 0.00000 0.07947 -2.86946 D25 -2.94628 -0.00460 -0.03961 0.00000 -0.03650 -2.98279 D26 1.20475 -0.00449 -0.04504 0.00000 -0.04286 1.16190 D27 -0.89274 -0.00344 -0.03047 0.00000 -0.02829 -0.92103 D28 -2.92083 0.00185 0.02477 0.00000 0.02402 -2.89681 D29 1.26485 0.00290 0.03934 0.00000 0.03859 1.30345 D30 -0.78868 0.00174 0.03021 0.00000 0.03037 -0.75831 D31 1.20475 -0.00449 -0.04504 0.00000 -0.04286 1.16190 D32 -0.89274 -0.00344 -0.03047 0.00000 -0.02829 -0.92103 D33 -2.94628 -0.00460 -0.03961 0.00000 -0.03650 -2.98279 D34 -0.85143 0.00542 0.06775 0.00000 0.06490 -0.78653 D35 -2.94893 0.00646 0.08233 0.00000 0.07947 -2.86946 D36 1.28072 0.00531 0.07319 0.00000 0.07126 1.35197 D37 1.03171 -0.00287 -0.04135 0.00000 -0.04255 0.98916 D38 -3.12307 -0.00053 -0.00293 0.00000 -0.00391 -3.12698 D39 -1.02276 -0.00049 -0.01087 0.00000 -0.01142 -1.03418 D40 -3.12307 -0.00053 -0.00293 0.00000 -0.00391 -3.12698 D41 -0.99466 0.00182 0.03548 0.00000 0.03472 -0.95994 D42 1.10565 0.00185 0.02755 0.00000 0.02722 1.13286 D43 -1.02276 -0.00049 -0.01087 0.00000 -0.01142 -1.03418 D44 1.10565 0.00185 0.02755 0.00000 0.02722 1.13286 D45 -3.07722 0.00189 0.01961 0.00000 0.01971 -3.05752 Item Value Threshold Converged? Maximum Force 0.025090 0.000450 NO RMS Force 0.007306 0.000300 NO Maximum Displacement 0.365848 0.001800 NO RMS Displacement 0.087110 0.001200 NO Predicted change in Energy=-1.496731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.637379 -0.002757 0.441530 2 17 0 0.643479 0.308707 2.722880 3 17 0 2.783575 -0.318212 -0.330441 4 15 0 -0.864697 -1.623596 -0.390875 5 1 0 -1.847346 -2.076355 0.564378 6 15 0 -0.652896 1.623260 -0.684307 7 1 0 -1.025360 2.823560 0.019279 8 6 0 -2.265160 0.712166 -1.178846 9 1 0 -2.864067 1.266338 -1.923097 10 1 0 -2.861295 0.603186 -0.252926 11 6 0 -1.876616 -0.707636 -1.736644 12 1 0 -2.781748 -1.259020 -2.047158 13 1 0 -1.208884 -0.598790 -2.612354 14 1 0 -0.088399 2.076794 -1.932806 15 1 0 -0.333061 -2.824191 -0.982836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302521 0.000000 3 Cl 2.302521 3.780979 0.000000 4 P 2.361408 3.962810 3.875250 0.000000 5 H 3.238635 4.068398 5.033606 1.443295 0.000000 6 P 2.361408 3.875250 3.962810 3.266961 4.083267 7 H 3.306216 4.052032 4.949850 4.468919 4.998195 8 C 3.400216 4.883281 5.222182 2.835133 3.315003 9 H 4.411597 5.899580 6.078092 3.833655 4.288922 10 H 3.618032 4.607123 5.720099 2.993993 2.979265 11 C 3.400216 5.222182 4.883281 1.916783 2.677489 12 H 4.411597 6.078092 5.899580 2.559545 2.891585 13 H 3.618032 5.720099 4.607123 2.470560 3.561245 14 H 3.238635 5.033606 4.068398 4.083267 5.155430 15 H 3.306216 4.949850 4.052032 1.440307 2.290457 6 7 8 9 10 6 P 0.000000 7 H 1.440307 0.000000 8 C 1.916783 2.725911 0.000000 9 H 2.559545 3.094933 1.104403 0.000000 10 H 2.470560 2.893926 1.106608 1.797011 0.000000 11 C 2.835133 4.034507 1.574148 2.215040 2.211169 12 H 3.833655 4.901277 2.215040 2.529743 2.587162 13 H 2.993993 4.321071 2.211169 2.587162 3.121235 14 H 1.443295 2.290457 2.677489 2.891585 3.561245 15 H 4.468919 5.777595 4.034507 4.901277 4.321071 11 12 13 14 15 11 C 0.000000 12 H 1.104403 0.000000 13 H 1.106608 1.797011 0.000000 14 H 3.315003 4.288922 2.979265 0.000000 15 H 2.725911 3.094933 2.893926 4.998195 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.609658 2 17 0 -1.546161 1.087812 1.924061 3 17 0 1.546161 -1.087812 1.924061 4 15 0 -0.864248 -1.386122 -1.095625 5 1 0 -2.274238 -1.213449 -1.350991 6 15 0 0.864248 1.386122 -1.095625 7 1 0 0.670189 2.809982 -0.998419 8 6 0 0.000000 0.787074 -2.698208 9 1 0 0.478153 1.171012 -3.616722 10 1 0 -1.039510 1.164022 -2.654485 11 6 0 0.000000 -0.787074 -2.698208 12 1 0 -0.478153 -1.171012 -3.616722 13 1 0 1.039510 -1.164022 -2.654485 14 1 0 2.274238 1.213449 -1.350991 15 1 0 -0.670189 -2.809982 -0.998419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0788053 0.6544493 0.5986065 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 955.9165418220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.76D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000000 0.000000 -0.013057 Ang= -1.50 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0076 S= 1.0025 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 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.00701755 A.U. after 20 cycles NFock= 20 Conv=0.75D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0056, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.023116784 -0.000042864 0.016211525 2 17 -0.006831553 -0.000305385 -0.008342491 3 17 -0.010169929 0.000336910 -0.003580445 4 15 -0.000377390 -0.005385687 0.001539264 5 1 0.003874342 -0.000098680 -0.009429579 6 15 0.001332022 0.005383917 -0.000869792 7 1 -0.000634209 -0.005808178 -0.008551602 8 6 -0.003142574 -0.004301693 -0.002114693 9 1 0.005971110 -0.002960518 0.005206373 10 1 0.003499303 0.001614714 -0.006304199 11 6 -0.003048043 0.004313171 -0.002226713 12 1 0.006936401 0.002936584 0.003845511 13 1 -0.004739075 -0.001612415 0.005434762 14 1 -0.007545492 0.000105487 0.006855045 15 1 -0.008241698 0.005824636 0.002327035 ------------------------------------------------------------------- Cartesian Forces: Max 0.023116784 RMS 0.006382809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009172927 RMS 0.003879882 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.01785 0.03328 0.04278 0.04641 Eigenvalues --- 0.05182 0.05746 0.05910 0.06529 0.06866 Eigenvalues --- 0.06981 0.07556 0.07620 0.07888 0.07906 Eigenvalues --- 0.08609 0.09861 0.10088 0.10242 0.11705 Eigenvalues --- 0.12152 0.13482 0.14162 0.14796 0.15844 Eigenvalues --- 0.16220 0.19378 0.20324 0.22916 0.22946 Eigenvalues --- 0.25390 0.25638 0.25638 0.25640 0.27097 Eigenvalues --- 0.37223 0.37230 0.37230 0.37640 RFO step: Lambda=-7.90261826D-03 EMin= 7.76705261D-03 Quartic linear search produced a step of -0.01909. Iteration 1 RMS(Cart)= 0.03208165 RMS(Int)= 0.00095593 Iteration 2 RMS(Cart)= 0.00101946 RMS(Int)= 0.00038737 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00038737 ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35113 -0.00833 -0.00381 -0.03271 -0.03652 4.31462 R2 4.35113 -0.00833 -0.00381 -0.03271 -0.03652 4.31462 R3 4.46242 0.00441 -0.00430 0.04950 0.04534 4.50776 R4 4.46242 0.00441 -0.00430 0.04950 0.04534 4.50776 R5 2.72743 -0.00885 -0.00218 -0.02348 -0.02566 2.70177 R6 3.62219 -0.00479 -0.00177 -0.01301 -0.01488 3.60732 R7 2.72178 -0.00885 -0.00211 -0.02380 -0.02591 2.69587 R8 2.72178 -0.00885 -0.00211 -0.02380 -0.02591 2.69587 R9 3.62219 -0.00479 -0.00177 -0.01301 -0.01488 3.60732 R10 2.72743 -0.00885 -0.00218 -0.02348 -0.02566 2.70177 R11 2.08702 -0.00823 -0.00081 -0.01770 -0.01850 2.06852 R12 2.09119 -0.00732 -0.00086 -0.01514 -0.01599 2.07519 R13 2.97471 -0.00917 -0.00051 -0.03214 -0.03285 2.94186 R14 2.08702 -0.00823 -0.00081 -0.01770 -0.01850 2.06852 R15 2.09119 -0.00732 -0.00086 -0.01514 -0.01599 2.07519 A1 1.92650 0.00790 -0.00171 0.06885 0.06755 1.99405 A2 2.03063 -0.00221 0.00028 -0.01610 -0.01633 2.01430 A3 1.96133 -0.00175 0.00040 -0.01763 -0.01783 1.94350 A4 1.96133 -0.00175 0.00040 -0.01763 -0.01783 1.94350 A5 2.03063 -0.00221 0.00028 -0.01610 -0.01633 2.01430 A6 1.52779 -0.00276 0.00089 -0.02556 -0.02487 1.50292 A7 1.99884 0.00313 -0.00109 0.03809 0.03695 2.03579 A8 1.82896 0.00002 -0.00048 0.01194 0.01168 1.84063 A9 2.07400 0.00391 -0.00118 0.04584 0.04459 2.11860 A10 1.82881 -0.00273 0.00152 -0.03658 -0.03538 1.79343 A11 1.83572 -0.00281 0.00077 -0.03950 -0.04056 1.79516 A12 1.88035 -0.00262 0.00075 -0.03332 -0.03313 1.84722 A13 2.07400 0.00391 -0.00118 0.04584 0.04459 2.11860 A14 1.82896 0.00002 -0.00048 0.01194 0.01168 1.84063 A15 1.99884 0.00313 -0.00109 0.03809 0.03695 2.03579 A16 1.88035 -0.00262 0.00075 -0.03332 -0.03313 1.84722 A17 1.83572 -0.00281 0.00077 -0.03950 -0.04056 1.79516 A18 1.82881 -0.00273 0.00152 -0.03658 -0.03538 1.79343 A19 1.97305 -0.00165 -0.00057 -0.01385 -0.01431 1.95874 A20 1.85882 -0.00050 0.00085 -0.00415 -0.00339 1.85543 A21 1.88865 0.00168 -0.00045 0.00923 0.00855 1.89720 A22 1.89773 0.00036 0.00005 0.00090 0.00086 1.89859 A23 1.92585 0.00001 0.00044 -0.00067 -0.00014 1.92572 A24 1.91839 0.00009 -0.00031 0.00900 0.00874 1.92713 A25 1.88865 0.00168 -0.00045 0.00923 0.00855 1.89720 A26 1.97305 -0.00165 -0.00057 -0.01385 -0.01431 1.95874 A27 1.85882 -0.00050 0.00085 -0.00415 -0.00339 1.85543 A28 1.92585 0.00001 0.00044 -0.00067 -0.00014 1.92572 A29 1.91839 0.00009 -0.00031 0.00900 0.00874 1.92713 A30 1.89773 0.00036 0.00005 0.00090 0.00086 1.89859 D1 0.21935 -0.00267 0.00027 -0.02307 -0.02248 0.19686 D2 2.21320 -0.00441 0.00127 -0.04092 -0.03942 2.17378 D3 -1.96979 -0.00535 0.00118 -0.04609 -0.04471 -2.01449 D4 2.46418 0.00505 -0.00155 0.04479 0.04308 2.50725 D5 -1.82516 0.00332 -0.00055 0.02694 0.02614 -1.79901 D6 0.27504 0.00237 -0.00065 0.02177 0.02085 0.29589 D7 -1.76722 0.00112 -0.00073 0.01295 0.01236 -1.75485 D8 0.22664 -0.00061 0.00027 -0.00490 -0.00457 0.22207 D9 2.32683 -0.00155 0.00017 -0.01007 -0.00986 2.31697 D10 0.27504 0.00237 -0.00065 0.02177 0.02085 0.29589 D11 -1.82516 0.00332 -0.00055 0.02694 0.02614 -1.79901 D12 2.46418 0.00505 -0.00155 0.04479 0.04308 2.50725 D13 -1.96979 -0.00535 0.00118 -0.04609 -0.04471 -2.01449 D14 2.21320 -0.00441 0.00127 -0.04092 -0.03942 2.17378 D15 0.21935 -0.00267 0.00027 -0.02307 -0.02248 0.19686 D16 2.32683 -0.00155 0.00017 -0.01007 -0.00986 2.31697 D17 0.22664 -0.00061 0.00027 -0.00490 -0.00457 0.22207 D18 -1.76722 0.00112 -0.00073 0.01295 0.01236 -1.75485 D19 -0.75831 0.00023 -0.00058 0.00960 0.00895 -0.74936 D20 -2.89681 0.00009 -0.00046 0.01302 0.01253 -2.88428 D21 1.30345 0.00093 -0.00074 0.02265 0.02180 1.32524 D22 1.35197 0.00251 -0.00136 0.04133 0.03947 1.39144 D23 -0.78653 0.00238 -0.00124 0.04475 0.04305 -0.74348 D24 -2.86946 0.00322 -0.00152 0.05438 0.05231 -2.81714 D25 -2.98279 -0.00295 0.00070 -0.03331 -0.03207 -3.01485 D26 1.16190 -0.00308 0.00082 -0.02988 -0.02848 1.13341 D27 -0.92103 -0.00225 0.00054 -0.02026 -0.01922 -0.94025 D28 -2.89681 0.00009 -0.00046 0.01302 0.01253 -2.88428 D29 1.30345 0.00093 -0.00074 0.02265 0.02180 1.32524 D30 -0.75831 0.00023 -0.00058 0.00960 0.00895 -0.74936 D31 1.16190 -0.00308 0.00082 -0.02988 -0.02848 1.13341 D32 -0.92103 -0.00225 0.00054 -0.02026 -0.01922 -0.94025 D33 -2.98279 -0.00295 0.00070 -0.03331 -0.03207 -3.01485 D34 -0.78653 0.00238 -0.00124 0.04475 0.04305 -0.74348 D35 -2.86946 0.00322 -0.00152 0.05438 0.05231 -2.81714 D36 1.35197 0.00251 -0.00136 0.04133 0.03947 1.39144 D37 0.98916 0.00058 0.00081 -0.01382 -0.01312 0.97604 D38 -3.12698 -0.00034 0.00007 -0.02536 -0.02536 3.13085 D39 -1.03418 0.00018 0.00022 -0.01894 -0.01877 -1.05295 D40 -3.12698 -0.00034 0.00007 -0.02536 -0.02536 3.13085 D41 -0.95994 -0.00125 -0.00066 -0.03690 -0.03759 -0.99753 D42 1.13286 -0.00073 -0.00052 -0.03047 -0.03101 1.10185 D43 -1.03418 0.00018 0.00022 -0.01894 -0.01877 -1.05295 D44 1.13286 -0.00073 -0.00052 -0.03047 -0.03101 1.10185 D45 -3.05752 -0.00022 -0.00038 -0.02405 -0.02443 -3.08194 Item Value Threshold Converged? Maximum Force 0.009173 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.108246 0.001800 NO RMS Displacement 0.031965 0.001200 NO Predicted change in Energy=-4.231545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.682107 -0.002840 0.472897 2 17 0 0.611108 0.310100 2.733433 3 17 0 2.782465 -0.319542 -0.364473 4 15 0 -0.847972 -1.619190 -0.385247 5 1 0 -1.856235 -2.088021 0.513465 6 15 0 -0.641919 1.618802 -0.670508 7 1 0 -1.064329 2.820189 -0.027536 8 6 0 -2.241707 0.706707 -1.173200 9 1 0 -2.816743 1.261160 -1.921592 10 1 0 -2.844808 0.615854 -0.259999 11 6 0 -1.863304 -0.702245 -1.716508 12 1 0 -2.764199 -1.253962 -2.003168 13 1 0 -1.209950 -0.611486 -2.594467 14 1 0 -0.139266 2.088571 -1.923799 15 1 0 -0.390342 -2.820642 -1.003521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.283198 0.000000 3 Cl 2.283198 3.835135 0.000000 4 P 2.385402 3.946801 3.856111 0.000000 5 H 3.285241 4.094755 5.041411 1.429713 0.000000 6 P 2.385402 3.856111 3.946801 3.257058 4.076383 7 H 3.357077 4.090304 4.976873 4.459020 5.001032 8 C 3.429545 4.853621 5.191294 2.823679 3.286933 9 H 4.424164 5.858664 6.022821 3.812195 4.250776 10 H 3.655004 4.582301 5.705444 2.999744 2.981017 11 C 3.429545 5.191294 4.853621 1.908911 2.625491 12 H 4.424164 6.022821 5.858664 2.534360 2.802409 13 H 3.655004 5.705444 4.582301 2.455025 3.501012 14 H 3.285241 5.041411 4.094755 4.076383 5.131487 15 H 3.357077 4.976873 4.090304 1.426595 2.233119 6 7 8 9 10 6 P 0.000000 7 H 1.426595 0.000000 8 C 1.908911 2.676859 0.000000 9 H 2.534360 3.014793 1.094613 0.000000 10 H 2.455025 2.843104 1.098145 1.782723 0.000000 11 C 2.823679 3.987296 1.556765 2.192275 2.195940 12 H 3.812195 4.836465 2.192275 2.516994 2.557606 13 H 2.999744 4.287976 2.195940 2.557606 3.103041 14 H 1.429713 2.233119 2.625491 2.802409 3.501012 15 H 4.459020 5.764181 3.987296 4.836465 4.287976 11 12 13 14 15 11 C 0.000000 12 H 1.094613 0.000000 13 H 1.098145 1.782723 0.000000 14 H 3.286933 4.250776 2.981017 0.000000 15 H 2.676859 3.014793 2.843104 5.001032 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.650727 2 17 0 -1.578056 1.089405 1.890052 3 17 0 1.578056 -1.089405 1.890052 4 15 0 -0.847787 -1.390454 -1.092270 5 1 0 -2.237274 -1.256043 -1.401045 6 15 0 0.847787 1.390454 -1.092270 7 1 0 0.662803 2.804842 -1.070761 8 6 0 0.000000 0.778383 -2.689319 9 1 0 0.490966 1.158778 -3.590667 10 1 0 -1.028705 1.161457 -2.658629 11 6 0 0.000000 -0.778383 -2.689319 12 1 0 -0.490966 -1.158778 -3.590667 13 1 0 1.028705 -1.161457 -2.658629 14 1 0 2.237274 1.256043 -1.401045 15 1 0 -0.662803 -2.804842 -1.070761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0660778 0.6613016 0.5995642 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 956.6119532141 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.81D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004328 Ang= -0.50 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 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 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01310843 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0054, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.015136467 -0.000028067 0.010615024 2 17 -0.005341376 -0.000048641 -0.005391252 3 17 -0.006888219 0.000071318 -0.003185218 4 15 -0.000369249 -0.003100755 0.001386698 5 1 0.001527017 -0.000256946 -0.003370509 6 15 0.001185675 0.003099241 -0.000814148 7 1 -0.000824988 -0.002023303 -0.003464095 8 6 -0.000312409 -0.002690574 0.000024819 9 1 0.002024046 0.000307856 0.001290474 10 1 0.000196533 0.000224446 -0.002174607 11 6 -0.000076400 0.002691295 -0.000297486 12 1 0.001902020 -0.000315136 0.001462830 13 1 -0.001978142 -0.000221142 0.000925186 14 1 -0.002648078 0.000259025 0.002584322 15 1 -0.003532897 0.002031384 0.000407962 ------------------------------------------------------------------- Cartesian Forces: Max 0.015136467 RMS 0.003582134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006969020 RMS 0.001974289 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.09D-03 DEPred=-4.23D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.4853D-01 8.1083D-01 Trust test= 1.44D+00 RLast= 2.70D-01 DXMaxT set to 8.11D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01786 0.03192 0.04268 0.04275 Eigenvalues --- 0.04664 0.05134 0.05712 0.05893 0.06907 Eigenvalues --- 0.07009 0.07224 0.07640 0.07735 0.07944 Eigenvalues --- 0.08679 0.09770 0.09869 0.10227 0.11760 Eigenvalues --- 0.12500 0.13150 0.13497 0.14819 0.15029 Eigenvalues --- 0.15844 0.19431 0.19680 0.22933 0.23280 Eigenvalues --- 0.25044 0.25638 0.25638 0.25641 0.27503 Eigenvalues --- 0.37211 0.37230 0.37230 0.38395 RFO step: Lambda=-1.59233251D-03 EMin= 7.59548418D-03 Quartic linear search produced a step of 1.05282. Iteration 1 RMS(Cart)= 0.04237723 RMS(Int)= 0.00201080 Iteration 2 RMS(Cart)= 0.00185417 RMS(Int)= 0.00103719 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00103719 ClnCor: largest displacement from symmetrization is 2.51D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31462 -0.00518 -0.03844 -0.01434 -0.05279 4.26183 R2 4.31462 -0.00518 -0.03844 -0.01434 -0.05279 4.26183 R3 4.50776 0.00238 0.04774 0.01842 0.06662 4.57437 R4 4.50776 0.00238 0.04774 0.01842 0.06662 4.57437 R5 2.70177 -0.00311 -0.02702 0.00898 -0.01804 2.68372 R6 3.60732 -0.00113 -0.01566 0.01072 -0.00526 3.60206 R7 2.69587 -0.00302 -0.02728 0.00957 -0.01771 2.67816 R8 2.69587 -0.00302 -0.02728 0.00957 -0.01771 2.67816 R9 3.60732 -0.00113 -0.01566 0.01072 -0.00526 3.60206 R10 2.70177 -0.00311 -0.02702 0.00898 -0.01804 2.68372 R11 2.06852 -0.00179 -0.01948 0.01036 -0.00912 2.05940 R12 2.07519 -0.00193 -0.01684 0.00765 -0.00918 2.06601 R13 2.94186 -0.00268 -0.03458 0.00609 -0.02913 2.91273 R14 2.06852 -0.00179 -0.01948 0.01036 -0.00912 2.05940 R15 2.07519 -0.00193 -0.01684 0.00765 -0.00918 2.06601 A1 1.99405 0.00697 0.07112 0.05508 0.12803 2.12208 A2 2.01430 -0.00247 -0.01719 -0.01801 -0.03719 1.97711 A3 1.94350 -0.00216 -0.01877 -0.01902 -0.04000 1.90350 A4 1.94350 -0.00216 -0.01877 -0.01902 -0.04000 1.90350 A5 2.01430 -0.00247 -0.01719 -0.01801 -0.03719 1.97711 A6 1.50292 -0.00009 -0.02619 0.00047 -0.02636 1.47656 A7 2.03579 0.00130 0.03890 -0.00340 0.03522 2.07101 A8 1.84063 -0.00086 0.01229 -0.00211 0.01088 1.85151 A9 2.11860 0.00224 0.04695 0.01133 0.05797 2.17657 A10 1.79343 -0.00063 -0.03725 0.00318 -0.03470 1.75873 A11 1.79516 -0.00153 -0.04271 -0.00179 -0.04878 1.74638 A12 1.84722 -0.00115 -0.03488 -0.00895 -0.04501 1.80221 A13 2.11860 0.00224 0.04695 0.01133 0.05797 2.17657 A14 1.84063 -0.00086 0.01229 -0.00211 0.01088 1.85151 A15 2.03579 0.00130 0.03890 -0.00340 0.03522 2.07101 A16 1.84722 -0.00115 -0.03488 -0.00895 -0.04501 1.80221 A17 1.79516 -0.00153 -0.04271 -0.00179 -0.04878 1.74638 A18 1.79343 -0.00063 -0.03725 0.00318 -0.03470 1.75873 A19 1.95874 -0.00139 -0.01507 -0.01520 -0.02988 1.92886 A20 1.85543 0.00024 -0.00356 0.01460 0.01083 1.86626 A21 1.89720 0.00101 0.00900 0.00116 0.00949 1.90669 A22 1.89859 0.00007 0.00090 -0.00360 -0.00286 1.89573 A23 1.92572 0.00039 -0.00014 0.00692 0.00696 1.93268 A24 1.92713 -0.00035 0.00920 -0.00377 0.00548 1.93260 A25 1.89720 0.00101 0.00900 0.00116 0.00949 1.90669 A26 1.95874 -0.00139 -0.01507 -0.01520 -0.02988 1.92886 A27 1.85543 0.00024 -0.00356 0.01460 0.01083 1.86626 A28 1.92572 0.00039 -0.00014 0.00692 0.00696 1.93268 A29 1.92713 -0.00035 0.00920 -0.00377 0.00548 1.93260 A30 1.89859 0.00007 0.00090 -0.00360 -0.00286 1.89573 D1 0.19686 -0.00236 -0.02367 -0.02393 -0.04643 0.15043 D2 2.17378 -0.00304 -0.04150 -0.02316 -0.06364 2.11015 D3 -2.01449 -0.00382 -0.04707 -0.02946 -0.07557 -2.09006 D4 2.50725 0.00332 0.04535 0.02053 0.06501 2.57226 D5 -1.79901 0.00265 0.02752 0.02130 0.04780 -1.75122 D6 0.29589 0.00186 0.02195 0.01500 0.03587 0.33176 D7 -1.75485 0.00037 0.01302 -0.00088 0.01249 -1.74237 D8 0.22207 -0.00030 -0.00481 -0.00011 -0.00472 0.21734 D9 2.31697 -0.00109 -0.01038 -0.00641 -0.01665 2.30032 D10 0.29589 0.00186 0.02195 0.01500 0.03587 0.33176 D11 -1.79901 0.00265 0.02752 0.02130 0.04780 -1.75122 D12 2.50725 0.00332 0.04535 0.02053 0.06501 2.57226 D13 -2.01449 -0.00382 -0.04707 -0.02946 -0.07557 -2.09006 D14 2.17378 -0.00304 -0.04150 -0.02316 -0.06364 2.11015 D15 0.19686 -0.00236 -0.02367 -0.02393 -0.04643 0.15043 D16 2.31697 -0.00109 -0.01038 -0.00641 -0.01665 2.30032 D17 0.22207 -0.00030 -0.00481 -0.00011 -0.00472 0.21734 D18 -1.75485 0.00037 0.01302 -0.00088 0.01249 -1.74237 D19 -0.74936 0.00023 0.00942 -0.00089 0.00828 -0.74109 D20 -2.88428 -0.00006 0.01320 -0.00044 0.01259 -2.87169 D21 1.32524 0.00047 0.02295 0.00327 0.02595 1.35119 D22 1.39144 0.00101 0.04155 -0.00416 0.03620 1.42764 D23 -0.74348 0.00073 0.04533 -0.00371 0.04052 -0.70296 D24 -2.81714 0.00126 0.05508 0.00000 0.05387 -2.76327 D25 -3.01485 -0.00126 -0.03376 -0.00787 -0.04039 -3.05524 D26 1.13341 -0.00155 -0.02999 -0.00741 -0.03607 1.09734 D27 -0.94025 -0.00102 -0.02024 -0.00370 -0.02271 -0.96297 D28 -2.88428 -0.00006 0.01320 -0.00044 0.01259 -2.87169 D29 1.32524 0.00047 0.02295 0.00327 0.02595 1.35119 D30 -0.74936 0.00023 0.00942 -0.00089 0.00828 -0.74109 D31 1.13341 -0.00155 -0.02999 -0.00741 -0.03607 1.09734 D32 -0.94025 -0.00102 -0.02024 -0.00370 -0.02271 -0.96297 D33 -3.01485 -0.00126 -0.03376 -0.00787 -0.04039 -3.05524 D34 -0.74348 0.00073 0.04533 -0.00371 0.04052 -0.70296 D35 -2.81714 0.00126 0.05508 0.00000 0.05387 -2.76327 D36 1.39144 0.00101 0.04155 -0.00416 0.03620 1.42764 D37 0.97604 0.00066 -0.01381 0.00291 -0.01120 0.96483 D38 3.13085 -0.00014 -0.02670 -0.01080 -0.03771 3.09314 D39 -1.05295 -0.00002 -0.01976 -0.01325 -0.03315 -1.08611 D40 3.13085 -0.00014 -0.02670 -0.01080 -0.03771 3.09314 D41 -0.99753 -0.00094 -0.03958 -0.02451 -0.06422 -1.06175 D42 1.10185 -0.00082 -0.03265 -0.02696 -0.05966 1.04220 D43 -1.05295 -0.00002 -0.01976 -0.01325 -0.03315 -1.08611 D44 1.10185 -0.00082 -0.03265 -0.02696 -0.05966 1.04220 D45 -3.08194 -0.00070 -0.02572 -0.02941 -0.05510 -3.13704 Item Value Threshold Converged? Maximum Force 0.006969 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.152687 0.001800 NO RMS Displacement 0.042056 0.001200 NO Predicted change in Energy=-3.198619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.744131 -0.002955 0.516394 2 17 0 0.530310 0.315476 2.738802 3 17 0 2.759976 -0.324727 -0.442277 4 15 0 -0.821670 -1.620423 -0.373341 5 1 0 -1.855650 -2.103704 0.471760 6 15 0 -0.621761 1.619949 -0.649832 7 1 0 -1.109816 2.822294 -0.080014 8 6 0 -2.211827 0.701682 -1.161488 9 1 0 -2.754798 1.269793 -1.916518 10 1 0 -2.836153 0.623743 -0.267388 11 6 0 -1.842101 -0.697316 -1.692396 12 1 0 -2.738348 -1.262757 -1.946672 13 1 0 -1.213968 -0.619383 -2.583826 14 1 0 -0.178238 2.104325 -1.909014 15 1 0 -0.455182 -2.822542 -1.028413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.255264 0.000000 3 Cl 2.255264 3.937072 0.000000 4 P 2.420654 3.906532 3.809431 0.000000 5 H 3.342753 4.084693 5.030330 1.420166 0.000000 6 P 2.420654 3.809431 3.906532 3.258285 4.079956 7 H 3.431451 4.113377 5.001026 4.461704 5.012602 8 C 3.471238 4.783381 5.127339 2.818845 3.265663 9 H 4.447635 5.777081 5.926940 3.804172 4.229991 10 H 3.718266 4.523857 5.678630 3.017557 2.991102 11 C 3.471238 5.127339 4.783381 1.906125 2.581024 12 H 4.447635 5.926940 5.777081 2.505384 2.708350 13 H 3.718266 5.678630 4.523857 2.458093 3.457104 14 H 3.342753 5.030330 4.084693 4.079956 5.117549 15 H 3.431451 5.001026 4.113377 1.417224 2.174525 6 7 8 9 10 6 P 0.000000 7 H 1.417224 0.000000 8 C 1.906125 2.623168 0.000000 9 H 2.505384 2.913585 1.089788 0.000000 10 H 2.458093 2.801603 1.093285 1.773028 0.000000 11 C 2.818845 3.940009 1.541349 2.180083 2.182655 12 H 3.804172 4.777465 2.180083 2.532783 2.527537 13 H 3.017557 4.257354 2.182655 2.527537 3.089131 14 H 1.420166 2.174525 2.581024 2.708350 3.457104 15 H 4.461704 5.761266 3.940009 4.777465 4.257354 11 12 13 14 15 11 C 0.000000 12 H 1.089788 0.000000 13 H 1.093285 1.773028 0.000000 14 H 3.265663 4.229991 2.991102 0.000000 15 H 2.623168 2.913585 2.801603 5.012602 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.716364 2 17 0 0.000000 1.968536 1.816856 3 17 0 0.000000 -1.968536 1.816856 4 15 0 -1.626362 -0.095150 -1.074016 5 1 0 -2.312801 1.094659 -1.434607 6 15 0 1.626362 0.095150 -1.074016 7 1 0 2.691164 1.027463 -1.148256 8 6 0 0.637589 0.432919 -2.668242 9 1 0 1.246648 0.222748 -3.547169 10 1 0 0.383365 1.496233 -2.665916 11 6 0 -0.637589 -0.432919 -2.668242 12 1 0 -1.246648 -0.222748 -3.547169 13 1 0 -0.383365 -1.496233 -2.665916 14 1 0 2.312801 -1.094659 -1.434607 15 1 0 -2.691164 -1.027463 -1.148256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0363514 0.6773822 0.6040178 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 957.4289628813 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.86D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885473 0.000000 0.000000 0.464691 Ang= 55.38 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 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 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01665124 A.U. after 18 cycles NFock= 18 Conv=0.78D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0050, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003764614 -0.000006980 0.002640079 2 17 -0.003011797 0.000368187 -0.000331494 3 17 -0.001338564 -0.000360120 -0.002719363 4 15 0.000295162 -0.000454553 0.000125400 5 1 -0.000750158 -0.000042389 0.001827358 6 15 0.000219578 0.000453599 0.000235581 7 1 -0.000643456 0.001170043 0.001320062 8 6 0.000320436 0.000134761 0.001213072 9 1 -0.000700978 0.001058958 -0.001212211 10 1 -0.000903435 -0.000021668 0.000751429 11 6 0.001249335 -0.000137671 -0.000112210 12 1 -0.001381126 -0.001055097 -0.000247945 13 1 0.000398777 0.000022603 -0.001105340 14 1 0.001462615 0.000041068 -0.001327720 15 1 0.001018998 -0.001170739 -0.001056698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764614 RMS 0.001223516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004294896 RMS 0.001050699 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.54D-03 DEPred=-3.20D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 1.3637D+00 1.1354D+00 Trust test= 1.11D+00 RLast= 3.78D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.01787 0.03030 0.03827 0.04258 Eigenvalues --- 0.04700 0.05060 0.05679 0.05760 0.06845 Eigenvalues --- 0.06961 0.06971 0.07767 0.07815 0.07983 Eigenvalues --- 0.08830 0.09394 0.09897 0.10154 0.11810 Eigenvalues --- 0.12881 0.13033 0.13350 0.14850 0.15487 Eigenvalues --- 0.15844 0.19366 0.19490 0.22917 0.23285 Eigenvalues --- 0.25526 0.25638 0.25638 0.25656 0.28638 Eigenvalues --- 0.37211 0.37230 0.37230 0.39409 RFO step: Lambda=-6.55344082D-04 EMin= 7.48001152D-03 Quartic linear search produced a step of 0.20347. Iteration 1 RMS(Cart)= 0.01782814 RMS(Int)= 0.00036034 Iteration 2 RMS(Cart)= 0.00030150 RMS(Int)= 0.00018025 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018025 ClnCor: largest displacement from symmetrization is 2.22D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26183 0.00001 -0.01074 0.00235 -0.00839 4.25344 R2 4.26183 0.00001 -0.01074 0.00235 -0.00839 4.25344 R3 4.57437 -0.00016 0.01355 0.00631 0.01996 4.59434 R4 4.57437 -0.00016 0.01355 0.00631 0.01996 4.59434 R5 2.68372 0.00164 -0.00367 0.00751 0.00384 2.68756 R6 3.60206 0.00139 -0.00107 0.00612 0.00498 3.60703 R7 2.67816 0.00175 -0.00360 0.00785 0.00425 2.68242 R8 2.67816 0.00175 -0.00360 0.00785 0.00425 2.68242 R9 3.60206 0.00139 -0.00107 0.00612 0.00498 3.60703 R10 2.68372 0.00164 -0.00367 0.00751 0.00384 2.68756 R11 2.05940 0.00174 -0.00186 0.00424 0.00239 2.06179 R12 2.06601 0.00114 -0.00187 0.00278 0.00091 2.06692 R13 2.91273 0.00274 -0.00593 0.00814 0.00209 2.91482 R14 2.05940 0.00174 -0.00186 0.00424 0.00239 2.06179 R15 2.06601 0.00114 -0.00187 0.00278 0.00091 2.06692 A1 2.12208 0.00429 0.02605 0.03570 0.06226 2.18434 A2 1.97711 -0.00177 -0.00757 -0.01256 -0.02059 1.95652 A3 1.90350 -0.00185 -0.00814 -0.01368 -0.02232 1.88119 A4 1.90350 -0.00185 -0.00814 -0.01368 -0.02232 1.88119 A5 1.97711 -0.00177 -0.00757 -0.01256 -0.02059 1.95652 A6 1.47656 0.00182 -0.00536 0.00433 -0.00120 1.47536 A7 2.07101 -0.00073 0.00717 -0.00768 -0.00057 2.07044 A8 1.85151 -0.00119 0.00221 -0.00256 -0.00020 1.85131 A9 2.17657 0.00019 0.01180 0.00040 0.01213 2.18870 A10 1.75873 0.00104 -0.00706 0.00425 -0.00289 1.75584 A11 1.74638 0.00044 -0.00992 0.00653 -0.00388 1.74250 A12 1.80221 0.00063 -0.00916 0.00071 -0.00858 1.79363 A13 2.17657 0.00019 0.01180 0.00040 0.01213 2.18870 A14 1.85151 -0.00119 0.00221 -0.00256 -0.00020 1.85131 A15 2.07101 -0.00073 0.00717 -0.00768 -0.00057 2.07044 A16 1.80221 0.00063 -0.00916 0.00071 -0.00858 1.79363 A17 1.74638 0.00044 -0.00992 0.00653 -0.00388 1.74250 A18 1.75873 0.00104 -0.00706 0.00425 -0.00289 1.75584 A19 1.92886 -0.00036 -0.00608 -0.00293 -0.00892 1.91993 A20 1.86626 0.00013 0.00220 0.00062 0.00277 1.86904 A21 1.90669 0.00033 0.00193 0.00295 0.00476 1.91145 A22 1.89573 0.00000 -0.00058 -0.00082 -0.00142 1.89431 A23 1.93268 0.00009 0.00142 -0.00106 0.00038 1.93305 A24 1.93260 -0.00020 0.00111 0.00125 0.00236 1.93496 A25 1.90669 0.00033 0.00193 0.00295 0.00476 1.91145 A26 1.92886 -0.00036 -0.00608 -0.00293 -0.00892 1.91993 A27 1.86626 0.00013 0.00220 0.00062 0.00277 1.86904 A28 1.93268 0.00009 0.00142 -0.00106 0.00038 1.93305 A29 1.93260 -0.00020 0.00111 0.00125 0.00236 1.93496 A30 1.89573 0.00000 -0.00058 -0.00082 -0.00142 1.89431 D1 0.15043 -0.00144 -0.00945 -0.01442 -0.02359 0.12684 D2 2.11015 -0.00137 -0.01295 -0.01500 -0.02768 2.08246 D3 -2.09006 -0.00149 -0.01538 -0.01616 -0.03129 -2.12135 D4 2.57226 0.00122 0.01323 0.01165 0.02462 2.59688 D5 -1.75122 0.00129 0.00973 0.01106 0.02054 -1.73068 D6 0.33176 0.00117 0.00730 0.00990 0.01693 0.34869 D7 -1.74237 -0.00012 0.00254 -0.00079 0.00179 -1.74058 D8 0.21734 -0.00005 -0.00096 -0.00137 -0.00230 0.21505 D9 2.30032 -0.00016 -0.00339 -0.00253 -0.00590 2.29442 D10 0.33176 0.00117 0.00730 0.00990 0.01693 0.34869 D11 -1.75122 0.00129 0.00973 0.01106 0.02054 -1.73068 D12 2.57226 0.00122 0.01323 0.01165 0.02462 2.59688 D13 -2.09006 -0.00149 -0.01538 -0.01616 -0.03129 -2.12135 D14 2.11015 -0.00137 -0.01295 -0.01500 -0.02768 2.08246 D15 0.15043 -0.00144 -0.00945 -0.01442 -0.02359 0.12684 D16 2.30032 -0.00016 -0.00339 -0.00253 -0.00590 2.29442 D17 0.21734 -0.00005 -0.00096 -0.00137 -0.00230 0.21505 D18 -1.74237 -0.00012 0.00254 -0.00079 0.00179 -1.74058 D19 -0.74109 0.00037 0.00168 0.00471 0.00633 -0.73475 D20 -2.87169 0.00027 0.00256 0.00598 0.00851 -2.86318 D21 1.35119 0.00039 0.00528 0.00819 0.01342 1.36462 D22 1.42764 -0.00047 0.00737 -0.00299 0.00423 1.43187 D23 -0.70296 -0.00057 0.00824 -0.00173 0.00640 -0.69656 D24 -2.76327 -0.00045 0.01096 0.00048 0.01132 -2.75195 D25 -3.05524 0.00046 -0.00822 0.00530 -0.00280 -3.05804 D26 1.09734 0.00036 -0.00734 0.00657 -0.00063 1.09672 D27 -0.96297 0.00047 -0.00462 0.00878 0.00429 -0.95867 D28 -2.87169 0.00027 0.00256 0.00598 0.00851 -2.86318 D29 1.35119 0.00039 0.00528 0.00819 0.01342 1.36462 D30 -0.74109 0.00037 0.00168 0.00471 0.00633 -0.73475 D31 1.09734 0.00036 -0.00734 0.00657 -0.00063 1.09672 D32 -0.96297 0.00047 -0.00462 0.00878 0.00429 -0.95867 D33 -3.05524 0.00046 -0.00822 0.00530 -0.00280 -3.05804 D34 -0.70296 -0.00057 0.00824 -0.00173 0.00640 -0.69656 D35 -2.76327 -0.00045 0.01096 0.00048 0.01132 -2.75195 D36 1.42764 -0.00047 0.00737 -0.00299 0.00423 1.43187 D37 0.96483 0.00028 -0.00228 -0.00365 -0.00599 0.95884 D38 3.09314 0.00012 -0.00767 -0.00603 -0.01375 3.07939 D39 -1.08611 0.00004 -0.00675 -0.00694 -0.01372 -1.09982 D40 3.09314 0.00012 -0.00767 -0.00603 -0.01375 3.07939 D41 -1.06175 -0.00005 -0.01307 -0.00842 -0.02151 -1.08325 D42 1.04220 -0.00013 -0.01214 -0.00932 -0.02148 1.02072 D43 -1.08611 0.00004 -0.00675 -0.00694 -0.01372 -1.09982 D44 1.04220 -0.00013 -0.01214 -0.00932 -0.02148 1.02072 D45 -3.13704 -0.00021 -0.01121 -0.01023 -0.02145 3.12470 Item Value Threshold Converged? Maximum Force 0.004295 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.099752 0.001800 NO RMS Displacement 0.017810 0.001200 NO Predicted change in Energy=-4.327493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.760485 -0.002985 0.527863 2 17 0 0.477523 0.317836 2.737660 3 17 0 2.740914 -0.326954 -0.491521 4 15 0 -0.810880 -1.626803 -0.369268 5 1 0 -1.847091 -2.111195 0.475878 6 15 0 -0.614241 1.626296 -0.641065 7 1 0 -1.118417 2.829452 -0.081487 8 6 0 -2.203003 0.703339 -1.158117 9 1 0 -2.735936 1.275230 -1.919244 10 1 0 -2.836808 0.631919 -0.269571 11 6 0 -1.835930 -0.699000 -1.685252 12 1 0 -2.734498 -1.268237 -1.928019 13 1 0 -1.216264 -0.627554 -2.583713 14 1 0 -0.171433 2.111788 -1.902357 15 1 0 -0.459515 -2.829676 -1.036010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.250822 0.000000 3 Cl 2.250822 3.995786 0.000000 4 P 2.431218 3.885179 3.784151 0.000000 5 H 3.353611 4.052121 5.016889 1.422196 0.000000 6 P 2.431218 3.784151 3.885179 3.270351 4.091005 7 H 3.453155 4.099125 5.002545 4.476115 5.025098 8 C 3.481908 4.744567 5.093935 2.826633 3.273868 9 H 4.455011 5.738439 5.882285 3.811832 4.241996 10 H 3.738920 4.486299 5.663893 3.035812 3.009968 11 C 3.481908 5.093935 4.744567 1.908758 2.581647 12 H 4.455011 5.882285 5.738439 2.501715 2.697553 13 H 3.738920 5.663893 4.486299 2.463047 3.458357 14 H 3.353611 5.016889 4.052121 4.091005 5.128101 15 H 3.453155 5.002545 4.099125 1.419473 2.174256 6 7 8 9 10 6 P 0.000000 7 H 1.419473 0.000000 8 C 1.908758 2.618361 0.000000 9 H 2.501715 2.899883 1.091051 0.000000 10 H 2.463047 2.795960 1.093765 1.773540 0.000000 11 C 2.826633 3.941682 1.542456 2.182281 2.185693 12 H 3.811832 4.776238 2.182281 2.543483 2.524185 13 H 3.035812 4.268676 2.185693 2.524185 3.093168 14 H 1.422196 2.174256 2.581647 2.697553 3.458357 15 H 4.476115 5.776763 3.941682 4.776238 4.268676 11 12 13 14 15 11 C 0.000000 12 H 1.091051 0.000000 13 H 1.093765 1.773540 0.000000 14 H 3.273868 4.241996 3.009968 0.000000 15 H 2.618361 2.899883 2.795960 5.025098 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.740446 2 17 0 0.000000 1.997893 1.777086 3 17 0 0.000000 -1.997893 1.777086 4 15 0 -1.632299 -0.096954 -1.058726 5 1 0 -2.318552 1.094839 -1.421116 6 15 0 1.632299 0.096954 -1.058726 7 1 0 2.698905 1.028913 -1.152047 8 6 0 0.640154 0.430111 -2.654976 9 1 0 1.254422 0.209169 -3.529191 10 1 0 0.393541 1.495676 -2.663610 11 6 0 -0.640154 -0.430111 -2.654976 12 1 0 -1.254422 -0.209169 -3.529191 13 1 0 -0.393541 -1.495676 -2.663610 14 1 0 2.318552 -1.094839 -1.421116 15 1 0 -2.698905 -1.028913 -1.152047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0164075 0.6869138 0.6069895 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 957.1021605606 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.87D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000055 Ang= 0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0051 S= 1.0017 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 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01726910 A.U. after 17 cycles NFock= 17 Conv=0.98D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0049 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0049, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000473505 -0.000000878 0.000332063 2 17 -0.001785084 0.000319556 0.000622580 3 17 -0.000023551 -0.000316202 -0.001890955 4 15 -0.000030314 -0.000061936 -0.000191400 5 1 -0.000258029 0.000259792 0.001470624 6 15 -0.000190124 0.000062345 0.000036810 7 1 -0.000106841 0.000519860 0.001245417 8 6 0.000379002 0.000370302 0.000438352 9 1 -0.000606186 0.000255619 -0.000799291 10 1 -0.000315441 -0.000172161 0.000596735 11 6 0.000540321 -0.000372007 0.000206358 12 1 -0.000958617 -0.000252718 -0.000298087 13 1 0.000454012 0.000171904 -0.000499556 14 1 0.001294114 -0.000261713 -0.000744030 15 1 0.001133234 -0.000521763 -0.000525619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890955 RMS 0.000668140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002447549 RMS 0.000674062 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -6.18D-04 DEPred=-4.33D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.9095D+00 4.0787D-01 Trust test= 1.43D+00 RLast= 1.36D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00753 0.01786 0.02840 0.03477 0.04249 Eigenvalues --- 0.04707 0.05034 0.05682 0.05710 0.06839 Eigenvalues --- 0.06841 0.06970 0.07822 0.07879 0.08004 Eigenvalues --- 0.08728 0.08840 0.09320 0.09980 0.11832 Eigenvalues --- 0.12789 0.13211 0.13272 0.14856 0.15844 Eigenvalues --- 0.16145 0.18736 0.19516 0.22917 0.22928 Eigenvalues --- 0.25220 0.25638 0.25638 0.25642 0.27288 Eigenvalues --- 0.37211 0.37230 0.37230 0.38378 RFO step: Lambda=-2.27334189D-04 EMin= 7.52888065D-03 Quartic linear search produced a step of 0.72947. Iteration 1 RMS(Cart)= 0.01766769 RMS(Int)= 0.00026027 Iteration 2 RMS(Cart)= 0.00024407 RMS(Int)= 0.00007588 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007588 ClnCor: largest displacement from symmetrization is 1.03D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25344 0.00088 -0.00612 0.00703 0.00090 4.25434 R2 4.25344 0.00088 -0.00612 0.00703 0.00090 4.25434 R3 4.59434 -0.00099 0.01456 -0.00995 0.00466 4.59899 R4 4.59434 -0.00099 0.01456 -0.00995 0.00466 4.59899 R5 2.68756 0.00097 0.00280 0.00118 0.00398 2.69154 R6 3.60703 0.00077 0.00363 0.00040 0.00399 3.61102 R7 2.68242 0.00097 0.00310 0.00100 0.00410 2.68652 R8 2.68242 0.00097 0.00310 0.00100 0.00410 2.68652 R9 3.60703 0.00077 0.00363 0.00040 0.00399 3.61102 R10 2.68756 0.00097 0.00280 0.00118 0.00398 2.69154 R11 2.06179 0.00099 0.00174 0.00092 0.00266 2.06445 R12 2.06692 0.00068 0.00066 0.00056 0.00122 2.06814 R13 2.91482 0.00128 0.00153 0.00064 0.00212 2.91694 R14 2.06179 0.00099 0.00174 0.00092 0.00266 2.06445 R15 2.06692 0.00068 0.00066 0.00056 0.00122 2.06814 A1 2.18434 0.00245 0.04542 0.01016 0.05589 2.24023 A2 1.95652 -0.00104 -0.01502 -0.00425 -0.01947 1.93705 A3 1.88119 -0.00107 -0.01628 -0.00435 -0.02084 1.86035 A4 1.88119 -0.00107 -0.01628 -0.00435 -0.02084 1.86035 A5 1.95652 -0.00104 -0.01502 -0.00425 -0.01947 1.93705 A6 1.47536 0.00121 -0.00087 0.00452 0.00357 1.47893 A7 2.07044 -0.00076 -0.00041 -0.00810 -0.00851 2.06193 A8 1.85131 -0.00070 -0.00015 -0.00255 -0.00265 1.84866 A9 2.18870 -0.00027 0.00885 -0.00769 0.00112 2.18982 A10 1.75584 0.00084 -0.00211 0.00697 0.00482 1.76066 A11 1.74250 0.00065 -0.00283 0.01017 0.00731 1.74981 A12 1.79363 0.00066 -0.00626 0.00574 -0.00054 1.79310 A13 2.18870 -0.00027 0.00885 -0.00769 0.00112 2.18982 A14 1.85131 -0.00070 -0.00015 -0.00255 -0.00265 1.84866 A15 2.07044 -0.00076 -0.00041 -0.00810 -0.00851 2.06193 A16 1.79363 0.00066 -0.00626 0.00574 -0.00054 1.79310 A17 1.74250 0.00065 -0.00283 0.01017 0.00731 1.74981 A18 1.75584 0.00084 -0.00211 0.00697 0.00482 1.76066 A19 1.91993 0.00006 -0.00651 0.00582 -0.00066 1.91928 A20 1.86904 0.00004 0.00202 -0.00215 -0.00016 1.86888 A21 1.91145 0.00015 0.00347 -0.00014 0.00330 1.91475 A22 1.89431 0.00007 -0.00103 0.00156 0.00052 1.89483 A23 1.93305 -0.00013 0.00027 -0.00236 -0.00209 1.93096 A24 1.93496 -0.00018 0.00172 -0.00261 -0.00089 1.93407 A25 1.91145 0.00015 0.00347 -0.00014 0.00330 1.91475 A26 1.91993 0.00006 -0.00651 0.00582 -0.00066 1.91928 A27 1.86904 0.00004 0.00202 -0.00215 -0.00016 1.86888 A28 1.93305 -0.00013 0.00027 -0.00236 -0.00209 1.93096 A29 1.93496 -0.00018 0.00172 -0.00261 -0.00089 1.93407 A30 1.89431 0.00007 -0.00103 0.00156 0.00052 1.89483 D1 0.12684 -0.00090 -0.01721 -0.00559 -0.02268 0.10416 D2 2.08246 -0.00075 -0.02019 -0.00294 -0.02299 2.05948 D3 -2.12135 -0.00068 -0.02282 -0.00283 -0.02552 -2.14687 D4 2.59688 0.00054 0.01796 0.00060 0.01842 2.61530 D5 -1.73068 0.00070 0.01498 0.00325 0.01811 -1.71257 D6 0.34869 0.00077 0.01235 0.00336 0.01557 0.36426 D7 -1.74058 -0.00020 0.00131 -0.00258 -0.00128 -1.74186 D8 0.21505 -0.00005 -0.00167 0.00007 -0.00159 0.21346 D9 2.29442 0.00002 -0.00431 0.00018 -0.00412 2.29029 D10 0.34869 0.00077 0.01235 0.00336 0.01557 0.36426 D11 -1.73068 0.00070 0.01498 0.00325 0.01811 -1.71257 D12 2.59688 0.00054 0.01796 0.00060 0.01842 2.61530 D13 -2.12135 -0.00068 -0.02282 -0.00283 -0.02552 -2.14687 D14 2.08246 -0.00075 -0.02019 -0.00294 -0.02299 2.05948 D15 0.12684 -0.00090 -0.01721 -0.00559 -0.02268 0.10416 D16 2.29442 0.00002 -0.00431 0.00018 -0.00412 2.29029 D17 0.21505 -0.00005 -0.00167 0.00007 -0.00159 0.21346 D18 -1.74058 -0.00020 0.00131 -0.00258 -0.00128 -1.74186 D19 -0.73475 0.00024 0.00462 -0.00022 0.00437 -0.73038 D20 -2.86318 0.00027 0.00620 -0.00094 0.00525 -2.85793 D21 1.36462 0.00013 0.00979 -0.00470 0.00507 1.36969 D22 1.43187 -0.00051 0.00309 -0.00708 -0.00402 1.42785 D23 -0.69656 -0.00048 0.00467 -0.00780 -0.00314 -0.69970 D24 -2.75195 -0.00062 0.00826 -0.01157 -0.00332 -2.75527 D25 -3.05804 0.00057 -0.00204 0.00695 0.00490 -3.05315 D26 1.09672 0.00059 -0.00046 0.00623 0.00578 1.10249 D27 -0.95867 0.00045 0.00313 0.00246 0.00559 -0.95308 D28 -2.86318 0.00027 0.00620 -0.00094 0.00525 -2.85793 D29 1.36462 0.00013 0.00979 -0.00470 0.00507 1.36969 D30 -0.73475 0.00024 0.00462 -0.00022 0.00437 -0.73038 D31 1.09672 0.00059 -0.00046 0.00623 0.00578 1.10249 D32 -0.95867 0.00045 0.00313 0.00246 0.00559 -0.95308 D33 -3.05804 0.00057 -0.00204 0.00695 0.00490 -3.05315 D34 -0.69656 -0.00048 0.00467 -0.00780 -0.00314 -0.69970 D35 -2.75195 -0.00062 0.00826 -0.01157 -0.00332 -2.75527 D36 1.43187 -0.00051 0.00309 -0.00708 -0.00402 1.42785 D37 0.95884 0.00006 -0.00437 0.00116 -0.00325 0.95559 D38 3.07939 0.00015 -0.01003 0.00681 -0.00324 3.07614 D39 -1.09982 0.00003 -0.01001 0.00547 -0.00456 -1.10438 D40 3.07939 0.00015 -0.01003 0.00681 -0.00324 3.07614 D41 -1.08325 0.00025 -0.01569 0.01246 -0.00324 -1.08650 D42 1.02072 0.00012 -0.01567 0.01112 -0.00456 1.01616 D43 -1.09982 0.00003 -0.01001 0.00547 -0.00456 -1.10438 D44 1.02072 0.00012 -0.01567 0.01112 -0.00456 1.01616 D45 3.12470 -0.00001 -0.01564 0.00977 -0.00587 3.11882 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.107429 0.001800 NO RMS Displacement 0.017692 0.001200 NO Predicted change in Energy=-2.511135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.765821 -0.002995 0.531605 2 17 0 0.420674 0.321375 2.732516 3 17 0 2.716703 -0.330343 -0.543223 4 15 0 -0.803885 -1.631846 -0.365992 5 1 0 -1.835366 -2.113246 0.490127 6 15 0 -0.608765 1.631315 -0.635595 7 1 0 -1.117483 2.833672 -0.072907 8 6 0 -2.196907 0.704639 -1.155696 9 1 0 -2.728112 1.275292 -1.920972 10 1 0 -2.833596 0.634950 -0.268278 11 6 0 -1.831581 -0.700320 -1.680347 12 1 0 -2.733457 -1.268315 -1.920074 13 1 0 -1.213961 -0.630595 -2.581138 14 1 0 -0.154037 2.113785 -1.896184 15 1 0 -0.451141 -2.833914 -1.038062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.251301 0.000000 3 Cl 2.251301 4.053018 0.000000 4 P 2.433683 3.862042 3.757641 0.000000 5 H 3.349784 4.005672 4.996788 1.424303 0.000000 6 P 2.433683 3.757641 3.862042 3.280088 4.097992 7 H 3.458171 4.067919 4.993312 4.486100 5.030345 8 C 3.482167 4.702852 5.058643 2.832544 3.283279 9 H 4.456087 5.699101 5.841426 3.817336 4.253537 10 H 3.742003 4.437721 5.640320 3.044279 3.020633 11 C 3.482167 5.058643 4.702852 1.910871 2.589852 12 H 4.456087 5.841426 5.699101 2.504111 2.707313 13 H 3.742003 5.640320 4.437721 2.465266 3.466564 14 H 3.349784 4.996788 4.005672 4.097992 5.137036 15 H 3.458171 4.993312 4.067919 1.421645 2.184217 6 7 8 9 10 6 P 0.000000 7 H 1.421645 0.000000 8 C 1.910871 2.621139 0.000000 9 H 2.504111 2.904827 1.092460 0.000000 10 H 2.465266 2.795997 1.094414 1.775545 0.000000 11 C 2.832544 3.947518 1.543577 2.182821 2.186531 12 H 3.817336 4.780136 2.182821 2.543612 2.522077 13 H 3.044279 4.278046 2.186531 2.522077 3.094211 14 H 1.424303 2.184217 2.589852 2.707313 3.466564 15 H 4.486100 5.787666 3.947518 4.780136 4.278046 11 12 13 14 15 11 C 0.000000 12 H 1.092460 0.000000 13 H 1.094414 1.775545 0.000000 14 H 3.283279 4.253537 3.020633 0.000000 15 H 2.621139 2.904827 2.795997 5.030345 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.757062 2 17 0 0.000000 2.026509 1.737682 3 17 0 0.000000 -2.026509 1.737682 4 15 0 -1.637105 -0.098138 -1.041011 5 1 0 -2.320711 1.100721 -1.393233 6 15 0 1.637105 0.098138 -1.041011 7 1 0 2.702629 1.034439 -1.136263 8 6 0 0.641939 0.428453 -2.638498 9 1 0 1.255561 0.202627 -3.513677 10 1 0 0.397527 1.495162 -2.650144 11 6 0 -0.641939 -0.428453 -2.638498 12 1 0 -1.255561 -0.202627 -3.513677 13 1 0 -0.397527 -1.495162 -2.650144 14 1 0 2.320711 -1.100721 -1.393233 15 1 0 -2.702629 -1.034439 -1.136263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9979900 0.6982165 0.6109029 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 957.4273192166 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.85D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 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 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01757977 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0049 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0049, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001290475 0.000002393 -0.000904994 2 17 -0.000562160 0.000151057 0.000746512 3 17 0.000509982 -0.000150960 -0.000783104 4 15 -0.000195521 0.000321318 -0.000276669 5 1 0.000173832 0.000283593 0.000456651 6 15 -0.000327524 -0.000320348 -0.000090136 7 1 0.000278518 -0.000139315 0.000542375 8 6 0.000292803 0.000565708 -0.000028203 9 1 -0.000223539 -0.000189211 -0.000095756 10 1 0.000055365 0.000005133 0.000287974 11 6 0.000071823 -0.000566384 0.000283910 12 1 -0.000165707 0.000189933 -0.000177218 13 1 0.000289596 -0.000005772 -0.000046056 14 1 0.000487848 -0.000284820 0.000007378 15 1 0.000605158 0.000137677 0.000077336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290475 RMS 0.000402997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160960 RMS 0.000307889 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.11D-04 DEPred=-2.51D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.9095D+00 3.1581D-01 Trust test= 1.24D+00 RLast= 1.05D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00757 0.01784 0.02965 0.03365 0.04242 Eigenvalues --- 0.04703 0.05031 0.05683 0.05698 0.06147 Eigenvalues --- 0.06856 0.06976 0.07385 0.07848 0.07907 Eigenvalues --- 0.08025 0.08811 0.09294 0.09976 0.11845 Eigenvalues --- 0.12746 0.13269 0.13332 0.14859 0.15036 Eigenvalues --- 0.15844 0.18712 0.19529 0.22922 0.23105 Eigenvalues --- 0.25309 0.25638 0.25638 0.25655 0.27349 Eigenvalues --- 0.37222 0.37230 0.37230 0.38326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.00228437D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33050 -0.33050 Iteration 1 RMS(Cart)= 0.00825875 RMS(Int)= 0.00002918 Iteration 2 RMS(Cart)= 0.00002807 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001206 ClnCor: largest displacement from symmetrization is 5.00D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25434 0.00084 0.00030 0.00495 0.00525 4.25959 R2 4.25434 0.00084 0.00030 0.00495 0.00525 4.25959 R3 4.59899 -0.00116 0.00154 -0.01093 -0.00939 4.58961 R4 4.59899 -0.00116 0.00154 -0.01093 -0.00939 4.58961 R5 2.69154 0.00005 0.00132 -0.00071 0.00061 2.69215 R6 3.61102 -0.00012 0.00132 -0.00198 -0.00066 3.61036 R7 2.68652 0.00000 0.00136 -0.00088 0.00048 2.68700 R8 2.68652 0.00000 0.00136 -0.00088 0.00048 2.68700 R9 3.61102 -0.00012 0.00132 -0.00198 -0.00066 3.61036 R10 2.69154 0.00005 0.00132 -0.00071 0.00061 2.69215 R11 2.06445 0.00008 0.00088 -0.00018 0.00070 2.06515 R12 2.06814 0.00020 0.00040 0.00034 0.00074 2.06888 R13 2.91694 0.00042 0.00070 0.00199 0.00269 2.91962 R14 2.06445 0.00008 0.00088 -0.00018 0.00070 2.06515 R15 2.06814 0.00020 0.00040 0.00034 0.00074 2.06888 A1 2.24023 0.00065 0.01847 -0.00249 0.01603 2.25626 A2 1.93705 -0.00028 -0.00643 0.00020 -0.00625 1.93079 A3 1.86035 -0.00031 -0.00689 0.00061 -0.00631 1.85404 A4 1.86035 -0.00031 -0.00689 0.00061 -0.00631 1.85404 A5 1.93705 -0.00028 -0.00643 0.00020 -0.00625 1.93079 A6 1.47893 0.00041 0.00118 0.00302 0.00420 1.48313 A7 2.06193 -0.00036 -0.00281 -0.00362 -0.00643 2.05550 A8 1.84866 -0.00014 -0.00088 -0.00102 -0.00189 1.84677 A9 2.18982 -0.00035 0.00037 -0.00642 -0.00605 2.18377 A10 1.76066 0.00033 0.00159 0.00385 0.00543 1.76609 A11 1.74981 0.00039 0.00242 0.00563 0.00802 1.75783 A12 1.79310 0.00035 -0.00018 0.00456 0.00437 1.79746 A13 2.18982 -0.00035 0.00037 -0.00642 -0.00605 2.18377 A14 1.84866 -0.00014 -0.00088 -0.00102 -0.00189 1.84677 A15 2.06193 -0.00036 -0.00281 -0.00362 -0.00643 2.05550 A16 1.79310 0.00035 -0.00018 0.00456 0.00437 1.79746 A17 1.74981 0.00039 0.00242 0.00563 0.00802 1.75783 A18 1.76066 0.00033 0.00159 0.00385 0.00543 1.76609 A19 1.91928 0.00017 -0.00022 0.00362 0.00341 1.92269 A20 1.86888 -0.00005 -0.00005 -0.00230 -0.00236 1.86652 A21 1.91475 -0.00006 0.00109 -0.00092 0.00016 1.91491 A22 1.89483 0.00001 0.00017 0.00025 0.00042 1.89525 A23 1.93096 -0.00008 -0.00069 -0.00045 -0.00114 1.92982 A24 1.93407 0.00001 -0.00029 -0.00019 -0.00048 1.93359 A25 1.91475 -0.00006 0.00109 -0.00092 0.00016 1.91491 A26 1.91928 0.00017 -0.00022 0.00362 0.00341 1.92269 A27 1.86888 -0.00005 -0.00005 -0.00230 -0.00236 1.86652 A28 1.93096 -0.00008 -0.00069 -0.00045 -0.00114 1.92982 A29 1.93407 0.00001 -0.00029 -0.00019 -0.00048 1.93359 A30 1.89483 0.00001 0.00017 0.00025 0.00042 1.89525 D1 0.10416 -0.00029 -0.00750 -0.00002 -0.00750 0.09666 D2 2.05948 -0.00016 -0.00760 0.00219 -0.00539 2.05409 D3 -2.14687 -0.00005 -0.00843 0.00306 -0.00536 -2.15223 D4 2.61530 0.00007 0.00609 -0.00287 0.00320 2.61849 D5 -1.71257 0.00020 0.00598 -0.00066 0.00531 -1.70726 D6 0.36426 0.00031 0.00515 0.00021 0.00534 0.36961 D7 -1.74186 -0.00011 -0.00042 -0.00180 -0.00222 -1.74408 D8 0.21346 0.00002 -0.00053 0.00041 -0.00011 0.21335 D9 2.29029 0.00013 -0.00136 0.00128 -0.00008 2.29021 D10 0.36426 0.00031 0.00515 0.00021 0.00534 0.36961 D11 -1.71257 0.00020 0.00598 -0.00066 0.00531 -1.70726 D12 2.61530 0.00007 0.00609 -0.00287 0.00320 2.61849 D13 -2.14687 -0.00005 -0.00843 0.00306 -0.00536 -2.15223 D14 2.05948 -0.00016 -0.00760 0.00219 -0.00539 2.05409 D15 0.10416 -0.00029 -0.00750 -0.00002 -0.00750 0.09666 D16 2.29029 0.00013 -0.00136 0.00128 -0.00008 2.29021 D17 0.21346 0.00002 -0.00053 0.00041 -0.00011 0.21335 D18 -1.74186 -0.00011 -0.00042 -0.00180 -0.00222 -1.74408 D19 -0.73038 0.00006 0.00145 -0.00035 0.00109 -0.72929 D20 -2.85793 0.00009 0.00174 -0.00154 0.00019 -2.85773 D21 1.36969 0.00001 0.00168 -0.00247 -0.00079 1.36890 D22 1.42785 -0.00024 -0.00133 -0.00303 -0.00437 1.42348 D23 -0.69970 -0.00022 -0.00104 -0.00422 -0.00527 -0.70496 D24 -2.75527 -0.00030 -0.00110 -0.00515 -0.00625 -2.76152 D25 -3.05315 0.00035 0.00162 0.00512 0.00675 -3.04639 D26 1.10249 0.00037 0.00191 0.00394 0.00585 1.10834 D27 -0.95308 0.00029 0.00185 0.00301 0.00487 -0.94821 D28 -2.85793 0.00009 0.00174 -0.00154 0.00019 -2.85773 D29 1.36969 0.00001 0.00168 -0.00247 -0.00079 1.36890 D30 -0.73038 0.00006 0.00145 -0.00035 0.00109 -0.72929 D31 1.10249 0.00037 0.00191 0.00394 0.00585 1.10834 D32 -0.95308 0.00029 0.00185 0.00301 0.00487 -0.94821 D33 -3.05315 0.00035 0.00162 0.00512 0.00675 -3.04639 D34 -0.69970 -0.00022 -0.00104 -0.00422 -0.00527 -0.70496 D35 -2.75527 -0.00030 -0.00110 -0.00515 -0.00625 -2.76152 D36 1.42785 -0.00024 -0.00133 -0.00303 -0.00437 1.42348 D37 0.95559 -0.00005 -0.00107 0.00047 -0.00061 0.95498 D38 3.07614 0.00007 -0.00107 0.00410 0.00302 3.07916 D39 -1.10438 0.00004 -0.00151 0.00399 0.00248 -1.10190 D40 3.07614 0.00007 -0.00107 0.00410 0.00302 3.07916 D41 -1.08650 0.00020 -0.00107 0.00773 0.00666 -1.07984 D42 1.01616 0.00017 -0.00151 0.00762 0.00611 1.02228 D43 -1.10438 0.00004 -0.00151 0.00399 0.00248 -1.10190 D44 1.01616 0.00017 -0.00151 0.00762 0.00611 1.02228 D45 3.11882 0.00014 -0.00194 0.00751 0.00557 3.12440 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.044237 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-5.684386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.760624 -0.002986 0.527960 2 17 0 0.397265 0.322827 2.728572 3 17 0 2.705016 -0.331730 -0.563891 4 15 0 -0.803363 -1.632246 -0.365410 5 1 0 -1.829247 -2.111141 0.499332 6 15 0 -0.608039 1.631713 -0.635302 7 1 0 -1.111150 2.832548 -0.063750 8 6 0 -2.196052 0.705513 -1.155352 9 1 0 -2.730080 1.273956 -1.920837 10 1 0 -2.830660 0.636043 -0.265944 11 6 0 -1.830968 -0.701197 -1.679661 12 1 0 -2.733998 -1.266974 -1.921968 13 1 0 -1.210770 -0.631700 -2.579175 14 1 0 -0.143303 2.111649 -1.893570 15 1 0 -0.440371 -2.832821 -1.035226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.254080 0.000000 3 Cl 2.254080 4.073632 0.000000 4 P 2.428715 3.851823 3.746927 0.000000 5 H 3.339547 3.981340 4.985609 1.424625 0.000000 6 P 2.428715 3.746927 3.851823 3.280918 4.097280 7 H 3.448755 4.046118 4.982562 4.485545 5.027204 8 C 3.475261 4.685787 5.044419 2.833498 3.287259 9 H 4.451089 5.683478 5.827503 3.818062 4.257652 10 H 3.733090 4.414151 5.627528 3.043841 3.022499 11 C 3.475261 5.044419 4.685787 1.910519 2.595373 12 H 4.451089 5.827503 5.683478 2.506721 2.719170 13 H 3.733090 5.627528 4.414151 2.463296 3.471090 14 H 3.339547 4.985609 3.981340 4.097280 5.138127 15 H 3.448755 4.982562 4.046118 1.421899 2.191955 6 7 8 9 10 6 P 0.000000 7 H 1.421899 0.000000 8 C 1.910519 2.625429 0.000000 9 H 2.506721 2.915289 1.092831 0.000000 10 H 2.463296 2.796824 1.094806 1.776434 0.000000 11 C 2.833498 3.951791 1.544998 2.183528 2.187736 12 H 3.818062 4.784630 2.183528 2.540933 2.524526 13 H 3.043841 4.282324 2.187736 2.524526 3.095521 14 H 1.424625 2.191955 2.595373 2.719170 3.471090 15 H 4.485545 5.787064 3.951791 4.784630 4.282324 11 12 13 14 15 11 C 0.000000 12 H 1.092831 0.000000 13 H 1.094806 1.776434 0.000000 14 H 3.287259 4.257652 3.022499 0.000000 15 H 2.625429 2.915289 2.796824 5.027204 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.758098 2 17 0 0.000000 2.036816 1.723632 3 17 0 0.000000 -2.036816 1.723632 4 15 0 -1.637539 -0.097834 -1.032865 5 1 0 -2.319134 1.105307 -1.375557 6 15 0 1.637539 0.097834 -1.032865 7 1 0 2.701036 1.037753 -1.118436 8 6 0 0.642888 0.428311 -2.630218 9 1 0 1.254065 0.203487 -3.507826 10 1 0 0.398752 1.495513 -2.639018 11 6 0 -0.642888 -0.428311 -2.630218 12 1 0 -1.254065 -0.203487 -3.507826 13 1 0 -0.398752 -1.495513 -2.639018 14 1 0 2.319134 -1.105307 -1.375557 15 1 0 -2.701036 -1.037753 -1.118436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9920364 0.7036439 0.6130570 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 958.1050364047 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.82D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0049 S= 1.0016 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 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01765351 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0049 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0049, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000957013 0.000001775 -0.000671142 2 17 -0.000117660 0.000026707 0.000315073 3 17 0.000256079 -0.000026964 -0.000218002 4 15 -0.000079449 0.000436646 -0.000004592 5 1 0.000192995 0.000098632 -0.000085900 6 15 -0.000032468 -0.000436438 -0.000073894 7 1 0.000241814 -0.000240979 0.000056030 8 6 0.000193667 0.000290931 -0.000149066 9 1 -0.000000024 -0.000210541 0.000124166 10 1 0.000090315 -0.000017209 0.000019347 11 6 -0.000074899 -0.000291151 0.000232356 12 1 0.000117254 0.000210323 -0.000041954 13 1 0.000048999 0.000016950 0.000078352 14 1 -0.000015263 -0.000098962 0.000210542 15 1 0.000135652 0.000240279 0.000208683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957013 RMS 0.000247741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762961 RMS 0.000158404 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.37D-05 DEPred=-5.68D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 1.9095D+00 1.3541D-01 Trust test= 1.30D+00 RLast= 4.51D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00747 0.01784 0.03008 0.03129 0.04241 Eigenvalues --- 0.04667 0.04822 0.05037 0.05708 0.05721 Eigenvalues --- 0.06872 0.06988 0.07113 0.07844 0.07920 Eigenvalues --- 0.08036 0.08784 0.09313 0.10044 0.11845 Eigenvalues --- 0.12582 0.13060 0.13344 0.14291 0.14857 Eigenvalues --- 0.15844 0.18864 0.19531 0.22925 0.23292 Eigenvalues --- 0.25597 0.25638 0.25638 0.25729 0.28596 Eigenvalues --- 0.37204 0.37230 0.37230 0.39264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.53459149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76764 -0.99283 0.22519 Iteration 1 RMS(Cart)= 0.00414435 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 ClnCor: largest displacement from symmetrization is 1.24D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25959 0.00033 0.00383 -0.00047 0.00336 4.26295 R2 4.25959 0.00033 0.00383 -0.00047 0.00336 4.26295 R3 4.58961 -0.00076 -0.00826 -0.00314 -0.01140 4.57820 R4 4.58961 -0.00076 -0.00826 -0.00314 -0.01140 4.57820 R5 2.69215 -0.00023 -0.00043 -0.00083 -0.00126 2.69090 R6 3.61036 -0.00029 -0.00141 -0.00091 -0.00232 3.60804 R7 2.68700 -0.00026 -0.00056 -0.00085 -0.00141 2.68559 R8 2.68700 -0.00026 -0.00056 -0.00085 -0.00141 2.68559 R9 3.61036 -0.00029 -0.00141 -0.00091 -0.00232 3.60804 R10 2.69215 -0.00023 -0.00043 -0.00083 -0.00126 2.69090 R11 2.06515 -0.00020 -0.00006 -0.00039 -0.00045 2.06470 R12 2.06888 -0.00003 0.00029 -0.00020 0.00009 2.06897 R13 2.91962 -0.00017 0.00158 -0.00127 0.00031 2.91994 R14 2.06515 -0.00020 -0.00006 -0.00039 -0.00045 2.06470 R15 2.06888 -0.00003 0.00029 -0.00020 0.00009 2.06897 A1 2.25626 0.00009 -0.00028 0.00235 0.00203 2.25829 A2 1.93079 -0.00004 -0.00042 -0.00110 -0.00149 1.92930 A3 1.85404 -0.00002 -0.00015 -0.00051 -0.00063 1.85341 A4 1.85404 -0.00002 -0.00015 -0.00051 -0.00063 1.85341 A5 1.93079 -0.00004 -0.00042 -0.00110 -0.00149 1.92930 A6 1.48313 0.00002 0.00242 -0.00018 0.00226 1.48539 A7 2.05550 -0.00002 -0.00302 0.00140 -0.00163 2.05387 A8 1.84677 0.00006 -0.00085 0.00046 -0.00040 1.84637 A9 2.18377 -0.00020 -0.00490 -0.00063 -0.00553 2.17824 A10 1.76609 0.00002 0.00308 -0.00035 0.00274 1.76882 A11 1.75783 0.00009 0.00451 -0.00089 0.00359 1.76141 A12 1.79746 0.00009 0.00347 -0.00009 0.00337 1.80084 A13 2.18377 -0.00020 -0.00490 -0.00063 -0.00553 2.17824 A14 1.84677 0.00006 -0.00085 0.00046 -0.00040 1.84637 A15 2.05550 -0.00002 -0.00302 0.00140 -0.00163 2.05387 A16 1.79746 0.00009 0.00347 -0.00009 0.00337 1.80084 A17 1.75783 0.00009 0.00451 -0.00089 0.00359 1.76141 A18 1.76609 0.00002 0.00308 -0.00035 0.00274 1.76882 A19 1.92269 0.00011 0.00277 0.00042 0.00318 1.92587 A20 1.86652 0.00000 -0.00178 0.00071 -0.00107 1.86545 A21 1.91491 -0.00009 -0.00062 -0.00047 -0.00109 1.91382 A22 1.89525 -0.00001 0.00021 0.00002 0.00022 1.89548 A23 1.92982 -0.00002 -0.00041 0.00007 -0.00033 1.92949 A24 1.93359 0.00000 -0.00017 -0.00072 -0.00089 1.93270 A25 1.91491 -0.00009 -0.00062 -0.00047 -0.00109 1.91382 A26 1.92269 0.00011 0.00277 0.00042 0.00318 1.92587 A27 1.86652 0.00000 -0.00178 0.00071 -0.00107 1.86545 A28 1.92982 -0.00002 -0.00041 0.00007 -0.00033 1.92949 A29 1.93359 0.00000 -0.00017 -0.00072 -0.00089 1.93270 A30 1.89525 -0.00001 0.00021 0.00002 0.00022 1.89548 D1 0.09666 -0.00006 -0.00065 -0.00113 -0.00179 0.09487 D2 2.05409 0.00000 0.00104 -0.00053 0.00050 2.05459 D3 -2.15223 0.00005 0.00164 -0.00066 0.00095 -2.15127 D4 2.61849 0.00000 -0.00169 0.00069 -0.00098 2.61751 D5 -1.70726 0.00006 0.00000 0.00130 0.00131 -1.70596 D6 0.36961 0.00011 0.00059 0.00116 0.00176 0.37137 D7 -1.74408 -0.00004 -0.00142 -0.00051 -0.00192 -1.74600 D8 0.21335 0.00002 0.00027 0.00010 0.00037 0.21371 D9 2.29021 0.00007 0.00087 -0.00004 0.00083 2.29104 D10 0.36961 0.00011 0.00059 0.00116 0.00176 0.37137 D11 -1.70726 0.00006 0.00000 0.00130 0.00131 -1.70596 D12 2.61849 0.00000 -0.00169 0.00069 -0.00098 2.61751 D13 -2.15223 0.00005 0.00164 -0.00066 0.00095 -2.15127 D14 2.05409 0.00000 0.00104 -0.00053 0.00050 2.05459 D15 0.09666 -0.00006 -0.00065 -0.00113 -0.00179 0.09487 D16 2.29021 0.00007 0.00087 -0.00004 0.00083 2.29104 D17 0.21335 0.00002 0.00027 0.00010 0.00037 0.21371 D18 -1.74408 -0.00004 -0.00142 -0.00051 -0.00192 -1.74600 D19 -0.72929 -0.00003 -0.00015 -0.00025 -0.00040 -0.72969 D20 -2.85773 -0.00002 -0.00103 -0.00031 -0.00134 -2.85907 D21 1.36890 -0.00007 -0.00175 -0.00096 -0.00271 1.36619 D22 1.42348 -0.00001 -0.00245 0.00135 -0.00111 1.42238 D23 -0.70496 0.00000 -0.00334 0.00129 -0.00205 -0.70701 D24 -2.76152 -0.00005 -0.00405 0.00064 -0.00342 -2.76494 D25 -3.04639 0.00011 0.00408 0.00028 0.00437 -3.04202 D26 1.10834 0.00012 0.00319 0.00023 0.00343 1.11178 D27 -0.94821 0.00007 0.00248 -0.00042 0.00207 -0.94615 D28 -2.85773 -0.00002 -0.00103 -0.00031 -0.00134 -2.85907 D29 1.36890 -0.00007 -0.00175 -0.00096 -0.00271 1.36619 D30 -0.72929 -0.00003 -0.00015 -0.00025 -0.00040 -0.72969 D31 1.10834 0.00012 0.00319 0.00023 0.00343 1.11178 D32 -0.94821 0.00007 0.00248 -0.00042 0.00207 -0.94615 D33 -3.04639 0.00011 0.00408 0.00028 0.00437 -3.04202 D34 -0.70496 0.00000 -0.00334 0.00129 -0.00205 -0.70701 D35 -2.76152 -0.00005 -0.00405 0.00064 -0.00342 -2.76494 D36 1.42348 -0.00001 -0.00245 0.00135 -0.00111 1.42238 D37 0.95498 -0.00004 0.00026 -0.00021 0.00006 0.95504 D38 3.07916 0.00003 0.00305 0.00005 0.00310 3.08227 D39 -1.10190 0.00001 0.00293 -0.00035 0.00258 -1.09932 D40 3.07916 0.00003 0.00305 0.00005 0.00310 3.08227 D41 -1.07984 0.00009 0.00584 0.00031 0.00615 -1.07369 D42 1.02228 0.00008 0.00572 -0.00009 0.00563 1.02790 D43 -1.10190 0.00001 0.00293 -0.00035 0.00258 -1.09932 D44 1.02228 0.00008 0.00572 -0.00009 0.00563 1.02790 D45 3.12440 0.00006 0.00560 -0.00050 0.00510 3.12950 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.015433 0.001800 NO RMS Displacement 0.004146 0.001200 NO Predicted change in Energy=-1.409636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.755007 -0.002975 0.524021 2 17 0 0.389098 0.323144 2.725987 3 17 0 2.699803 -0.332022 -0.570689 4 15 0 -0.804352 -1.630079 -0.364979 5 1 0 -1.827146 -2.108679 0.502487 6 15 0 -0.607976 1.629548 -0.636382 7 1 0 -1.105052 2.829015 -0.058566 8 6 0 -2.196155 0.705612 -1.155445 9 1 0 -2.732751 1.272511 -1.919937 10 1 0 -2.828633 0.635234 -0.264534 11 6 0 -1.831091 -0.701295 -1.679727 12 1 0 -2.734059 -1.265524 -1.924784 13 1 0 -1.208751 -0.630898 -2.577748 14 1 0 -0.139627 2.109175 -1.892674 15 1 0 -0.433411 -2.829313 -1.031251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.255858 0.000000 3 Cl 2.255858 4.078808 0.000000 4 P 2.422682 3.846228 3.742509 0.000000 5 H 3.331961 3.971077 4.980109 1.423960 0.000000 6 P 2.422682 3.742509 3.846228 3.276795 4.093621 7 H 3.437934 4.033065 4.973062 4.479713 5.021655 8 C 3.468725 4.679244 5.038753 2.831503 3.287117 9 H 4.445700 5.677310 5.823027 3.815973 4.256842 10 H 3.724460 4.403909 5.620758 3.039646 3.019993 11 C 3.468725 5.038753 4.679244 1.909292 2.596690 12 H 4.445700 5.823027 5.677310 2.507919 2.724893 13 H 3.724460 5.620758 4.403909 2.461351 3.471901 14 H 3.331961 4.980109 3.971077 4.093621 5.135641 15 H 3.437934 4.973062 4.033065 1.421153 2.194120 6 7 8 9 10 6 P 0.000000 7 H 1.421153 0.000000 8 C 1.909292 2.627258 0.000000 9 H 2.507919 2.921783 1.092592 0.000000 10 H 2.461351 2.797468 1.094853 1.776422 0.000000 11 C 2.831503 3.952010 1.545164 2.183255 2.187275 12 H 3.815973 4.785570 2.183255 2.538040 2.525521 13 H 3.039646 4.281125 2.187275 2.525521 3.094845 14 H 1.423960 2.194120 2.596690 2.724893 3.471901 15 H 4.479713 5.780475 3.952010 4.785570 4.281125 11 12 13 14 15 11 C 0.000000 12 H 1.092592 0.000000 13 H 1.094853 1.776422 0.000000 14 H 3.287117 4.256842 3.019993 0.000000 15 H 2.627258 2.921783 2.797468 5.021655 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.755380 2 17 0 0.000000 2.039404 1.719603 3 17 0 0.000000 -2.039404 1.719603 4 15 0 -1.635554 -0.096487 -1.029288 5 1 0 -2.316858 1.107190 -1.367887 6 15 0 1.635554 0.096487 -1.029288 7 1 0 2.697500 1.037771 -1.106319 8 6 0 0.643012 0.428275 -2.626214 9 1 0 1.252282 0.205426 -3.505353 10 1 0 0.398042 1.495353 -2.632406 11 6 0 -0.643012 -0.428275 -2.626214 12 1 0 -1.252282 -0.205426 -3.505353 13 1 0 -0.398042 -1.495353 -2.632406 14 1 0 2.316858 -1.107190 -1.367887 15 1 0 -2.697500 -1.037771 -1.106319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9915275 0.7063355 0.6143417 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 958.9347865844 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.80D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000112 Ang= 0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0049 S= 1.0016 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01767284 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0050, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000229822 0.000000426 -0.000161171 2 17 -0.000008878 -0.000024829 0.000012771 3 17 0.000009045 0.000024829 -0.000012654 4 15 0.000029856 0.000267060 0.000157583 5 1 0.000001063 -0.000056895 -0.000115751 6 15 0.000157664 -0.000267407 -0.000026078 7 1 0.000064476 -0.000028405 -0.000036449 8 6 0.000005789 0.000082419 0.000010670 9 1 0.000033785 -0.000023471 0.000054515 10 1 0.000004039 0.000024336 -0.000023821 11 6 0.000011799 -0.000082452 0.000001664 12 1 0.000062822 0.000023292 0.000013234 13 1 -0.000021080 -0.000024305 0.000011870 14 1 -0.000108324 0.000057094 0.000040530 15 1 -0.000012234 0.000028308 0.000073085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267407 RMS 0.000087689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210163 RMS 0.000048953 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.93D-05 DEPred=-1.41D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.9095D+00 8.4032D-02 Trust test= 1.37D+00 RLast= 2.80D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00751 0.01785 0.02839 0.02967 0.04243 Eigenvalues --- 0.04566 0.04991 0.05045 0.05711 0.05730 Eigenvalues --- 0.06877 0.07000 0.07019 0.07831 0.07913 Eigenvalues --- 0.08042 0.08773 0.09329 0.10069 0.11476 Eigenvalues --- 0.11840 0.12895 0.13335 0.14679 0.14856 Eigenvalues --- 0.15844 0.18817 0.19532 0.22925 0.23092 Eigenvalues --- 0.25507 0.25638 0.25638 0.25656 0.28066 Eigenvalues --- 0.37181 0.37230 0.37230 0.38894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.12822801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44441 -0.67790 0.27876 -0.04528 Iteration 1 RMS(Cart)= 0.00101747 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000270 ClnCor: largest displacement from symmetrization is 2.70D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26295 0.00001 0.00031 0.00003 0.00034 4.26329 R2 4.26295 0.00001 0.00031 0.00003 0.00034 4.26329 R3 4.57820 -0.00021 -0.00266 -0.00077 -0.00344 4.57477 R4 4.57820 -0.00021 -0.00266 -0.00077 -0.00344 4.57477 R5 2.69090 -0.00006 -0.00052 0.00013 -0.00039 2.69050 R6 3.60804 -0.00008 -0.00069 -0.00004 -0.00073 3.60731 R7 2.68559 -0.00006 -0.00055 0.00016 -0.00039 2.68520 R8 2.68559 -0.00006 -0.00055 0.00016 -0.00039 2.68520 R9 3.60804 -0.00008 -0.00069 -0.00004 -0.00073 3.60731 R10 2.69090 -0.00006 -0.00052 0.00013 -0.00039 2.69050 R11 2.06470 -0.00007 -0.00024 0.00002 -0.00022 2.06448 R12 2.06897 -0.00002 -0.00008 0.00005 -0.00003 2.06895 R13 2.91994 0.00000 -0.00039 0.00072 0.00032 2.92026 R14 2.06470 -0.00007 -0.00024 0.00002 -0.00022 2.06448 R15 2.06897 -0.00002 -0.00008 0.00005 -0.00003 2.06895 A1 2.25829 0.00001 -0.00031 0.00033 0.00003 2.25833 A2 1.92930 -0.00002 -0.00008 -0.00044 -0.00053 1.92877 A3 1.85341 0.00002 0.00025 0.00011 0.00036 1.85376 A4 1.85341 0.00002 0.00025 0.00011 0.00036 1.85376 A5 1.92930 -0.00002 -0.00008 -0.00044 -0.00053 1.92877 A6 1.48539 -0.00001 0.00018 0.00026 0.00045 1.48583 A7 2.05387 0.00010 0.00039 0.00106 0.00146 2.05533 A8 1.84637 0.00003 0.00015 -0.00004 0.00011 1.84648 A9 2.17824 -0.00005 -0.00099 -0.00054 -0.00153 2.17671 A10 1.76882 -0.00004 0.00017 -0.00020 -0.00003 1.76879 A11 1.76141 -0.00005 0.00005 -0.00047 -0.00040 1.76101 A12 1.80084 0.00000 0.00046 0.00015 0.00061 1.80145 A13 2.17824 -0.00005 -0.00099 -0.00054 -0.00153 2.17671 A14 1.84637 0.00003 0.00015 -0.00004 0.00011 1.84648 A15 2.05387 0.00010 0.00039 0.00106 0.00146 2.05533 A16 1.80084 0.00000 0.00046 0.00015 0.00061 1.80145 A17 1.76141 -0.00005 0.00005 -0.00047 -0.00040 1.76101 A18 1.76882 -0.00004 0.00017 -0.00020 -0.00003 1.76879 A19 1.92587 0.00000 0.00059 -0.00032 0.00027 1.92615 A20 1.86545 0.00002 0.00007 -0.00005 0.00001 1.86547 A21 1.91382 -0.00005 -0.00037 -0.00015 -0.00052 1.91329 A22 1.89548 -0.00002 0.00002 -0.00015 -0.00013 1.89535 A23 1.92949 0.00003 0.00002 0.00023 0.00025 1.92974 A24 1.93270 0.00001 -0.00032 0.00044 0.00011 1.93282 A25 1.91382 -0.00005 -0.00037 -0.00015 -0.00052 1.91329 A26 1.92587 0.00000 0.00059 -0.00032 0.00027 1.92615 A27 1.86545 0.00002 0.00007 -0.00005 0.00001 1.86547 A28 1.92949 0.00003 0.00002 0.00023 0.00025 1.92974 A29 1.93270 0.00001 -0.00032 0.00044 0.00011 1.93282 A30 1.89548 -0.00002 0.00002 -0.00015 -0.00013 1.89535 D1 0.09487 0.00001 -0.00007 0.00001 -0.00006 0.09481 D2 2.05459 0.00003 0.00044 0.00029 0.00073 2.05532 D3 -2.15127 0.00003 0.00052 0.00008 0.00060 -2.15067 D4 2.61751 0.00002 -0.00035 0.00017 -0.00018 2.61733 D5 -1.70596 0.00004 0.00016 0.00046 0.00061 -1.70534 D6 0.37137 0.00003 0.00024 0.00025 0.00048 0.37185 D7 -1.74600 0.00000 -0.00039 -0.00021 -0.00060 -1.74660 D8 0.21371 0.00002 0.00012 0.00008 0.00019 0.21391 D9 2.29104 0.00001 0.00020 -0.00013 0.00007 2.29111 D10 0.37137 0.00003 0.00024 0.00025 0.00048 0.37185 D11 -1.70596 0.00004 0.00016 0.00046 0.00061 -1.70534 D12 2.61751 0.00002 -0.00035 0.00017 -0.00018 2.61733 D13 -2.15127 0.00003 0.00052 0.00008 0.00060 -2.15067 D14 2.05459 0.00003 0.00044 0.00029 0.00073 2.05532 D15 0.09487 0.00001 -0.00007 0.00001 -0.00006 0.09481 D16 2.29104 0.00001 0.00020 -0.00013 0.00007 2.29111 D17 0.21371 0.00002 0.00012 0.00008 0.00019 0.21391 D18 -1.74600 0.00000 -0.00039 -0.00021 -0.00060 -1.74660 D19 -0.72969 -0.00004 -0.00023 -0.00005 -0.00029 -0.72997 D20 -2.85907 -0.00005 -0.00040 -0.00003 -0.00043 -2.85951 D21 1.36619 -0.00004 -0.00079 0.00036 -0.00043 1.36576 D22 1.42238 0.00007 0.00035 0.00103 0.00138 1.42376 D23 -0.70701 0.00006 0.00018 0.00106 0.00124 -0.70578 D24 -2.76494 0.00007 -0.00021 0.00144 0.00124 -2.76370 D25 -3.04202 0.00001 0.00059 0.00052 0.00111 -3.04091 D26 1.11178 0.00000 0.00042 0.00055 0.00096 1.11274 D27 -0.94615 0.00000 0.00003 0.00093 0.00096 -0.94518 D28 -2.85907 -0.00005 -0.00040 -0.00003 -0.00043 -2.85951 D29 1.36619 -0.00004 -0.00079 0.00036 -0.00043 1.36576 D30 -0.72969 -0.00004 -0.00023 -0.00005 -0.00029 -0.72997 D31 1.11178 0.00000 0.00042 0.00055 0.00096 1.11274 D32 -0.94615 0.00000 0.00003 0.00093 0.00096 -0.94518 D33 -3.04202 0.00001 0.00059 0.00052 0.00111 -3.04091 D34 -0.70701 0.00006 0.00018 0.00106 0.00124 -0.70578 D35 -2.76494 0.00007 -0.00021 0.00144 0.00124 -2.76370 D36 1.42238 0.00007 0.00035 0.00103 0.00138 1.42376 D37 0.95504 0.00001 0.00002 0.00004 0.00006 0.95510 D38 3.08227 0.00000 0.00053 -0.00031 0.00022 3.08249 D39 -1.09932 0.00001 0.00036 -0.00007 0.00030 -1.09903 D40 3.08227 0.00000 0.00053 -0.00031 0.00022 3.08249 D41 -1.07369 -0.00001 0.00103 -0.00066 0.00038 -1.07331 D42 1.02790 0.00000 0.00087 -0.00041 0.00045 1.02836 D43 -1.09932 0.00001 0.00036 -0.00007 0.00030 -1.09903 D44 1.02790 0.00000 0.00087 -0.00041 0.00045 1.02836 D45 3.12950 0.00001 0.00070 -0.00017 0.00053 3.13003 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003878 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-1.232010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.753679 -0.002973 0.523090 2 17 0 0.387658 0.322674 2.725291 3 17 0 2.698659 -0.331547 -0.571806 4 15 0 -0.804655 -1.629176 -0.364400 5 1 0 -1.827588 -2.108966 0.501904 6 15 0 -0.607537 1.628644 -0.636866 7 1 0 -1.102999 2.827820 -0.057574 8 6 0 -2.196014 0.705732 -1.155413 9 1 0 -2.732696 1.272671 -1.919645 10 1 0 -2.828272 0.635619 -0.264343 11 6 0 -1.831013 -0.701415 -1.679605 12 1 0 -2.733765 -1.265685 -1.924832 13 1 0 -1.208449 -0.631284 -2.577474 14 1 0 -0.140326 2.109465 -1.892891 15 1 0 -0.431776 -2.828124 -1.029658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.256038 0.000000 3 Cl 2.256038 4.079164 0.000000 4 P 2.420863 3.844153 3.741667 0.000000 5 H 3.331455 3.970345 4.979858 1.423753 0.000000 6 P 2.420863 3.741667 3.844153 3.275131 4.093293 7 H 3.434794 4.030155 4.969772 4.477495 5.020946 8 C 3.467033 4.677815 5.037298 2.830790 3.287090 9 H 4.443987 5.675784 5.821495 3.815343 4.256593 10 H 3.722663 4.402050 5.619334 3.038804 3.020140 11 C 3.467033 5.037298 4.677815 1.908904 2.596188 12 H 4.443987 5.821495 5.675784 2.507695 2.724210 13 H 3.722663 5.619334 4.402050 2.461003 3.471231 14 H 3.331455 4.979858 3.970345 4.093293 5.135859 15 H 3.434794 4.969772 4.030155 1.420945 2.193435 6 7 8 9 10 6 P 0.000000 7 H 1.420945 0.000000 8 C 1.908904 2.627392 0.000000 9 H 2.507695 2.922619 1.092473 0.000000 10 H 2.461003 2.797331 1.094839 1.776230 0.000000 11 C 2.830790 3.951770 1.545336 2.183499 2.187499 12 H 3.815343 4.785690 2.183499 2.538362 2.526087 13 H 3.038804 4.280936 2.187499 2.526087 3.095068 14 H 1.423753 2.193435 2.596188 2.724210 3.471231 15 H 4.477495 5.777992 3.951770 4.785690 4.280936 11 12 13 14 15 11 C 0.000000 12 H 1.092473 0.000000 13 H 1.094839 1.776230 0.000000 14 H 3.287090 4.256593 3.020140 0.000000 15 H 2.627392 2.922619 2.797331 5.020946 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754567 2 17 0 0.000000 2.039582 1.718835 3 17 0 0.000000 -2.039582 1.718835 4 15 0 -1.634790 -0.095295 -1.028396 5 1 0 -2.316831 1.107500 -1.367774 6 15 0 1.634790 0.095295 -1.028396 7 1 0 2.696640 1.036546 -1.103258 8 6 0 0.643245 0.428079 -2.625271 9 1 0 1.252459 0.205346 -3.504330 10 1 0 0.398803 1.495265 -2.631191 11 6 0 -0.643245 -0.428079 -2.625271 12 1 0 -1.252459 -0.205346 -3.504330 13 1 0 -0.398803 -1.495265 -2.631191 14 1 0 2.316831 -1.107500 -1.367774 15 1 0 -2.696640 -1.036546 -1.103258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9917742 0.7069591 0.6147539 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 959.2157962675 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.80D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000127 Ang= 0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01767495 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0050, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000024215 0.000000045 -0.000016981 2 17 -0.000001288 -0.000022643 -0.000012505 3 17 -0.000012139 0.000022667 0.000003089 4 15 -0.000006212 0.000094777 0.000166533 5 1 -0.000035832 -0.000053366 -0.000035607 6 15 0.000154220 -0.000095052 -0.000062737 7 1 0.000003747 0.000022755 0.000006344 8 6 -0.000025261 -0.000014944 0.000019191 9 1 0.000010914 0.000004813 -0.000012142 10 1 -0.000007569 -0.000008935 -0.000018301 11 6 0.000009474 0.000014973 -0.000030261 12 1 -0.000007710 -0.000004819 0.000014389 13 1 -0.000019762 0.000008985 -0.000000866 14 1 -0.000045551 0.000053517 -0.000021466 15 1 0.000007184 -0.000022775 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166533 RMS 0.000045130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066447 RMS 0.000022853 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.10D-06 DEPred=-1.23D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-03 DXNew= 1.9095D+00 2.3180D-02 Trust test= 1.71D+00 RLast= 7.73D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00751 0.01786 0.02239 0.03033 0.04244 Eigenvalues --- 0.04258 0.05045 0.05554 0.05626 0.05712 Eigenvalues --- 0.05781 0.06875 0.07021 0.07827 0.07959 Eigenvalues --- 0.08043 0.08061 0.08774 0.09333 0.11838 Eigenvalues --- 0.12101 0.13042 0.13333 0.14451 0.14856 Eigenvalues --- 0.15844 0.18816 0.19533 0.22925 0.23672 Eigenvalues --- 0.25618 0.25638 0.25638 0.26414 0.27865 Eigenvalues --- 0.37230 0.37230 0.37244 0.38807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.01374346D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58281 -0.58846 -0.05192 0.07849 -0.02092 Iteration 1 RMS(Cart)= 0.00072297 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 7.32D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26329 -0.00002 -0.00010 0.00012 0.00001 4.26331 R2 4.26329 -0.00002 -0.00010 0.00012 0.00001 4.26331 R3 4.57477 -0.00003 -0.00130 -0.00013 -0.00143 4.57334 R4 4.57477 -0.00003 -0.00130 -0.00013 -0.00143 4.57334 R5 2.69050 0.00002 -0.00017 0.00016 -0.00002 2.69049 R6 3.60731 0.00004 -0.00029 0.00028 -0.00001 3.60729 R7 2.68520 0.00002 -0.00016 0.00019 0.00003 2.68522 R8 2.68520 0.00002 -0.00016 0.00019 0.00003 2.68522 R9 3.60731 0.00004 -0.00029 0.00028 -0.00001 3.60729 R10 2.69050 0.00002 -0.00017 0.00016 -0.00002 2.69049 R11 2.06448 0.00000 -0.00011 0.00006 -0.00005 2.06443 R12 2.06895 -0.00001 -0.00003 0.00000 -0.00003 2.06891 R13 2.92026 -0.00003 0.00008 -0.00008 0.00000 2.92026 R14 2.06448 0.00000 -0.00011 0.00006 -0.00005 2.06443 R15 2.06895 -0.00001 -0.00003 0.00000 -0.00003 2.06891 A1 2.25833 0.00000 0.00025 -0.00012 0.00013 2.25846 A2 1.92877 -0.00003 -0.00035 -0.00031 -0.00066 1.92811 A3 1.85376 0.00002 0.00014 0.00034 0.00048 1.85424 A4 1.85376 0.00002 0.00014 0.00034 0.00048 1.85424 A5 1.92877 -0.00003 -0.00035 -0.00031 -0.00066 1.92811 A6 1.48583 0.00001 0.00008 0.00016 0.00024 1.48608 A7 2.05533 0.00007 0.00105 0.00070 0.00175 2.05708 A8 1.84648 -0.00001 0.00012 -0.00015 -0.00003 1.84645 A9 2.17671 -0.00002 -0.00049 -0.00058 -0.00107 2.17564 A10 1.76879 -0.00001 -0.00025 0.00007 -0.00018 1.76861 A11 1.76101 -0.00003 -0.00056 -0.00006 -0.00062 1.76039 A12 1.80145 0.00000 0.00007 0.00007 0.00015 1.80159 A13 2.17671 -0.00002 -0.00049 -0.00058 -0.00107 2.17564 A14 1.84648 -0.00001 0.00012 -0.00015 -0.00003 1.84645 A15 2.05533 0.00007 0.00105 0.00070 0.00175 2.05708 A16 1.80145 0.00000 0.00007 0.00007 0.00015 1.80159 A17 1.76101 -0.00003 -0.00056 -0.00006 -0.00062 1.76039 A18 1.76879 -0.00001 -0.00025 0.00007 -0.00018 1.76861 A19 1.92615 -0.00001 -0.00007 0.00004 -0.00003 1.92612 A20 1.86547 0.00003 0.00015 0.00021 0.00035 1.86582 A21 1.91329 -0.00001 -0.00024 -0.00003 -0.00027 1.91302 A22 1.89535 0.00000 -0.00009 0.00011 0.00001 1.89536 A23 1.92974 0.00001 0.00017 -0.00011 0.00006 1.92980 A24 1.93282 -0.00002 0.00008 -0.00019 -0.00011 1.93270 A25 1.91329 -0.00001 -0.00024 -0.00003 -0.00027 1.91302 A26 1.92615 -0.00001 -0.00007 0.00004 -0.00003 1.92612 A27 1.86547 0.00003 0.00015 0.00021 0.00035 1.86582 A28 1.92974 0.00001 0.00017 -0.00011 0.00006 1.92980 A29 1.93282 -0.00002 0.00008 -0.00019 -0.00011 1.93270 A30 1.89535 0.00000 -0.00009 0.00011 0.00001 1.89536 D1 0.09481 0.00002 -0.00007 0.00009 0.00002 0.09482 D2 2.05532 0.00003 0.00025 0.00044 0.00069 2.05601 D3 -2.15067 0.00001 0.00012 -0.00001 0.00011 -2.15056 D4 2.61733 0.00002 0.00010 -0.00006 0.00004 2.61737 D5 -1.70534 0.00003 0.00042 0.00029 0.00072 -1.70463 D6 0.37185 0.00001 0.00029 -0.00015 0.00014 0.37199 D7 -1.74660 -0.00001 -0.00024 -0.00033 -0.00057 -1.74717 D8 0.21391 0.00000 0.00008 0.00002 0.00011 0.21401 D9 2.29111 -0.00002 -0.00005 -0.00042 -0.00047 2.29063 D10 0.37185 0.00001 0.00029 -0.00015 0.00014 0.37199 D11 -1.70534 0.00003 0.00042 0.00029 0.00072 -1.70463 D12 2.61733 0.00002 0.00010 -0.00006 0.00004 2.61737 D13 -2.15067 0.00001 0.00012 -0.00001 0.00011 -2.15056 D14 2.05532 0.00003 0.00025 0.00044 0.00069 2.05601 D15 0.09481 0.00002 -0.00007 0.00009 0.00002 0.09482 D16 2.29111 -0.00002 -0.00005 -0.00042 -0.00047 2.29063 D17 0.21391 0.00000 0.00008 0.00002 0.00011 0.21401 D18 -1.74660 -0.00001 -0.00024 -0.00033 -0.00057 -1.74717 D19 -0.72997 -0.00002 -0.00014 -0.00015 -0.00028 -0.73026 D20 -2.85951 -0.00002 -0.00015 -0.00001 -0.00015 -2.85966 D21 1.36576 -0.00003 -0.00008 -0.00028 -0.00036 1.36539 D22 1.42376 0.00004 0.00098 0.00061 0.00159 1.42535 D23 -0.70578 0.00004 0.00097 0.00075 0.00172 -0.70406 D24 -2.76370 0.00003 0.00103 0.00048 0.00151 -2.76219 D25 -3.04091 0.00001 0.00034 0.00058 0.00092 -3.03999 D26 1.11274 0.00001 0.00033 0.00072 0.00104 1.11379 D27 -0.94518 0.00000 0.00039 0.00045 0.00084 -0.94434 D28 -2.85951 -0.00002 -0.00015 -0.00001 -0.00015 -2.85966 D29 1.36576 -0.00003 -0.00008 -0.00028 -0.00036 1.36539 D30 -0.72997 -0.00002 -0.00014 -0.00015 -0.00028 -0.73026 D31 1.11274 0.00001 0.00033 0.00072 0.00104 1.11379 D32 -0.94518 0.00000 0.00039 0.00045 0.00084 -0.94434 D33 -3.04091 0.00001 0.00034 0.00058 0.00092 -3.03999 D34 -0.70578 0.00004 0.00097 0.00075 0.00172 -0.70406 D35 -2.76370 0.00003 0.00103 0.00048 0.00151 -2.76219 D36 1.42376 0.00004 0.00098 0.00061 0.00159 1.42535 D37 0.95510 0.00002 0.00000 0.00022 0.00023 0.95533 D38 3.08249 0.00001 -0.00013 0.00018 0.00004 3.08253 D39 -1.09903 0.00001 -0.00008 0.00011 0.00003 -1.09900 D40 3.08249 0.00001 -0.00013 0.00018 0.00004 3.08253 D41 -1.07331 0.00000 -0.00027 0.00013 -0.00014 -1.07345 D42 1.02836 -0.00001 -0.00021 0.00006 -0.00016 1.02820 D43 -1.09903 0.00001 -0.00008 0.00011 0.00003 -1.09900 D44 1.02836 -0.00001 -0.00021 0.00006 -0.00016 1.02820 D45 3.13003 -0.00001 -0.00016 -0.00001 -0.00017 3.12986 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-4.885336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.753223 -0.002972 0.522770 2 17 0 0.386984 0.321946 2.725050 3 17 0 2.698205 -0.330817 -0.572356 4 15 0 -0.804960 -1.628795 -0.363616 5 1 0 -1.828409 -2.109931 0.501316 6 15 0 -0.606905 1.628263 -0.637421 7 1 0 -1.101686 2.827230 -0.057082 8 6 0 -2.195802 0.705804 -1.155465 9 1 0 -2.732340 1.272731 -1.919771 10 1 0 -2.828127 0.635824 -0.264452 11 6 0 -1.830990 -0.701488 -1.679389 12 1 0 -2.733762 -1.265745 -1.924454 13 1 0 -1.208504 -0.631489 -2.577301 14 1 0 -0.141155 2.110433 -1.893460 15 1 0 -0.430865 -2.827539 -1.028590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.256044 0.000000 3 Cl 2.256044 4.079304 0.000000 4 P 2.420107 3.842653 3.741722 0.000000 5 H 3.332351 3.970766 4.980788 1.423744 0.000000 6 P 2.420107 3.741722 3.842653 3.274541 4.094251 7 H 3.433215 4.029001 4.967690 4.476402 5.021504 8 C 3.466351 4.677235 5.036458 2.830516 3.287593 9 H 4.443262 5.675256 5.820456 3.815136 4.256895 10 H 3.722076 4.401430 5.618678 3.038344 3.020763 11 C 3.466351 5.036458 4.677235 1.908898 2.595996 12 H 4.443262 5.820456 5.675256 2.507647 2.723357 13 H 3.722076 5.618678 4.401430 2.461274 3.471017 14 H 3.332351 4.980788 3.970766 4.094251 5.137437 15 H 3.433215 4.967690 4.029001 1.420959 2.192876 6 7 8 9 10 6 P 0.000000 7 H 1.420959 0.000000 8 C 1.908898 2.627543 0.000000 9 H 2.507647 2.923201 1.092447 0.000000 10 H 2.461274 2.797474 1.094822 1.776205 0.000000 11 C 2.830516 3.951660 1.545334 2.183519 2.187403 12 H 3.815136 4.785729 2.183519 2.538481 2.525960 13 H 3.038344 4.280847 2.187403 2.525960 3.094920 14 H 1.423744 2.192876 2.595996 2.723357 3.471017 15 H 4.476402 5.776698 3.951660 4.785729 4.280847 11 12 13 14 15 11 C 0.000000 12 H 1.092447 0.000000 13 H 1.094822 1.776205 0.000000 14 H 3.287593 4.256895 3.020763 0.000000 15 H 2.627543 2.923201 2.797474 5.021504 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754279 2 17 0 0.000000 2.039652 1.718414 3 17 0 0.000000 -2.039652 1.718414 4 15 0 -1.634580 -0.093827 -1.027929 5 1 0 -2.317377 1.108188 -1.368514 6 15 0 1.634580 0.093827 -1.027929 7 1 0 2.696498 1.035115 -1.101631 8 6 0 0.643500 0.427693 -2.624859 9 1 0 1.252643 0.204591 -3.503843 10 1 0 0.399582 1.494981 -2.630868 11 6 0 -0.643500 -0.427693 -2.624859 12 1 0 -1.252643 -0.204591 -3.503843 13 1 0 -0.399582 -1.494981 -2.630868 14 1 0 2.317377 -1.108188 -1.368514 15 1 0 -2.696498 -1.035115 -1.101631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9918509 0.7071790 0.6149919 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 959.3319775362 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.80D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000168 Ang= 0.02 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01767583 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0050, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000055571 -0.000000103 0.000038972 2 17 0.000001565 -0.000015218 -0.000011067 3 17 -0.000009834 0.000015234 0.000005268 4 15 -0.000062952 -0.000028206 0.000106213 5 1 -0.000022128 -0.000020503 0.000003712 6 15 0.000078485 0.000028177 -0.000095319 7 1 -0.000014871 0.000009366 0.000025282 8 6 -0.000033374 -0.000027202 0.000023573 9 1 0.000001980 0.000012630 -0.000022292 10 1 0.000000468 0.000010859 -0.000000292 11 6 0.000010861 0.000027243 -0.000039360 12 1 -0.000020315 -0.000012596 0.000009434 13 1 -0.000000142 -0.000010860 0.000000521 14 1 -0.000003997 0.000020552 -0.000022033 15 1 0.000018681 -0.000009373 -0.000022610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106213 RMS 0.000032496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047486 RMS 0.000017191 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -8.85D-07 DEPred=-4.89D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 6.31D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00697 0.01448 0.01786 0.03032 0.03817 Eigenvalues --- 0.04245 0.04685 0.05046 0.05708 0.05713 Eigenvalues --- 0.06273 0.06873 0.07149 0.07812 0.07825 Eigenvalues --- 0.08042 0.08065 0.08773 0.09335 0.11836 Eigenvalues --- 0.12395 0.13331 0.14233 0.14579 0.14856 Eigenvalues --- 0.15844 0.18957 0.19533 0.22924 0.23822 Eigenvalues --- 0.25623 0.25638 0.25638 0.26363 0.28711 Eigenvalues --- 0.37230 0.37230 0.37236 0.39678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.80551308D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77731 -0.82953 -0.01394 0.09165 -0.02549 Iteration 1 RMS(Cart)= 0.00072099 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.17D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26331 -0.00001 -0.00010 0.00001 -0.00009 4.26322 R2 4.26331 -0.00001 -0.00010 0.00001 -0.00009 4.26322 R3 4.57334 0.00005 -0.00042 0.00012 -0.00029 4.57305 R4 4.57334 0.00005 -0.00042 0.00012 -0.00029 4.57305 R5 2.69049 0.00002 0.00011 -0.00003 0.00008 2.69056 R6 3.60729 0.00005 0.00017 0.00004 0.00021 3.60750 R7 2.68522 0.00003 0.00015 -0.00001 0.00014 2.68536 R8 2.68522 0.00003 0.00015 -0.00001 0.00014 2.68536 R9 3.60729 0.00005 0.00017 0.00004 0.00021 3.60750 R10 2.69049 0.00002 0.00011 -0.00003 0.00008 2.69056 R11 2.06443 0.00002 0.00002 0.00000 0.00002 2.06445 R12 2.06891 0.00000 -0.00001 -0.00001 -0.00002 2.06889 R13 2.92026 0.00001 0.00003 0.00009 0.00012 2.92038 R14 2.06443 0.00002 0.00002 0.00000 0.00002 2.06445 R15 2.06891 0.00000 -0.00001 -0.00001 -0.00002 2.06889 A1 2.25846 0.00000 0.00038 -0.00023 0.00015 2.25861 A2 1.92811 -0.00003 -0.00054 -0.00024 -0.00078 1.92733 A3 1.85424 0.00002 0.00023 0.00036 0.00059 1.85483 A4 1.85424 0.00002 0.00023 0.00036 0.00059 1.85483 A5 1.92811 -0.00003 -0.00054 -0.00024 -0.00078 1.92733 A6 1.48608 0.00001 0.00012 0.00010 0.00022 1.48630 A7 2.05708 0.00002 0.00123 0.00040 0.00163 2.05872 A8 1.84645 -0.00002 -0.00005 -0.00012 -0.00017 1.84628 A9 2.17564 -0.00001 -0.00054 -0.00048 -0.00102 2.17462 A10 1.76861 0.00001 -0.00018 0.00015 -0.00002 1.76859 A11 1.76039 0.00000 -0.00050 0.00015 -0.00034 1.76004 A12 1.80159 0.00000 -0.00003 -0.00005 -0.00008 1.80151 A13 2.17564 -0.00001 -0.00054 -0.00048 -0.00102 2.17462 A14 1.84645 -0.00002 -0.00005 -0.00012 -0.00017 1.84628 A15 2.05708 0.00002 0.00123 0.00040 0.00163 2.05872 A16 1.80159 0.00000 -0.00003 -0.00005 -0.00008 1.80151 A17 1.76039 0.00000 -0.00050 0.00015 -0.00034 1.76004 A18 1.76861 0.00001 -0.00018 0.00015 -0.00002 1.76859 A19 1.92612 -0.00001 -0.00016 -0.00001 -0.00018 1.92594 A20 1.86582 0.00001 0.00029 -0.00016 0.00012 1.86594 A21 1.91302 0.00000 -0.00011 0.00003 -0.00008 1.91295 A22 1.89536 0.00000 0.00001 0.00002 0.00004 1.89540 A23 1.92980 0.00001 0.00002 0.00000 0.00002 1.92982 A24 1.93270 -0.00001 -0.00005 0.00012 0.00007 1.93277 A25 1.91302 0.00000 -0.00011 0.00003 -0.00008 1.91295 A26 1.92612 -0.00001 -0.00016 -0.00001 -0.00018 1.92594 A27 1.86582 0.00001 0.00029 -0.00016 0.00012 1.86594 A28 1.92980 0.00001 0.00002 0.00000 0.00002 1.92982 A29 1.93270 -0.00001 -0.00005 0.00012 0.00007 1.93277 A30 1.89536 0.00000 0.00001 0.00002 0.00004 1.89540 D1 0.09482 0.00001 -0.00006 0.00010 0.00004 0.09487 D2 2.05601 0.00003 0.00033 0.00042 0.00075 2.05676 D3 -2.15056 0.00000 -0.00014 -0.00010 -0.00024 -2.15080 D4 2.61737 0.00001 0.00019 -0.00010 0.00009 2.61746 D5 -1.70463 0.00002 0.00057 0.00022 0.00079 -1.70383 D6 0.37199 0.00000 0.00010 -0.00030 -0.00020 0.37180 D7 -1.74717 -0.00001 -0.00034 -0.00031 -0.00065 -1.74783 D8 0.21401 0.00000 0.00004 0.00001 0.00005 0.21407 D9 2.29063 -0.00003 -0.00043 -0.00051 -0.00094 2.28970 D10 0.37199 0.00000 0.00010 -0.00030 -0.00020 0.37180 D11 -1.70463 0.00002 0.00057 0.00022 0.00079 -1.70383 D12 2.61737 0.00001 0.00019 -0.00010 0.00009 2.61746 D13 -2.15056 0.00000 -0.00014 -0.00010 -0.00024 -2.15080 D14 2.05601 0.00003 0.00033 0.00042 0.00075 2.05676 D15 0.09482 0.00001 -0.00006 0.00010 0.00004 0.09487 D16 2.29063 -0.00003 -0.00043 -0.00051 -0.00094 2.28970 D17 0.21401 0.00000 0.00004 0.00001 0.00005 0.21407 D18 -1.74717 -0.00001 -0.00034 -0.00031 -0.00065 -1.74783 D19 -0.73026 -0.00001 -0.00015 -0.00004 -0.00019 -0.73045 D20 -2.85966 -0.00001 0.00000 -0.00005 -0.00006 -2.85972 D21 1.36539 -0.00001 -0.00010 0.00002 -0.00008 1.36532 D22 1.42535 0.00002 0.00113 0.00043 0.00156 1.42691 D23 -0.70406 0.00001 0.00127 0.00042 0.00169 -0.70236 D24 -2.76219 0.00002 0.00118 0.00050 0.00167 -2.76051 D25 -3.03999 0.00002 0.00054 0.00063 0.00117 -3.03883 D26 1.11379 0.00001 0.00068 0.00062 0.00130 1.11509 D27 -0.94434 0.00002 0.00059 0.00069 0.00128 -0.94306 D28 -2.85966 -0.00001 0.00000 -0.00005 -0.00006 -2.85972 D29 1.36539 -0.00001 -0.00010 0.00002 -0.00008 1.36532 D30 -0.73026 -0.00001 -0.00015 -0.00004 -0.00019 -0.73045 D31 1.11379 0.00001 0.00068 0.00062 0.00130 1.11509 D32 -0.94434 0.00002 0.00059 0.00069 0.00128 -0.94306 D33 -3.03999 0.00002 0.00054 0.00063 0.00117 -3.03883 D34 -0.70406 0.00001 0.00127 0.00042 0.00169 -0.70236 D35 -2.76219 0.00002 0.00118 0.00050 0.00167 -2.76051 D36 1.42535 0.00002 0.00113 0.00043 0.00156 1.42691 D37 0.95533 0.00002 0.00015 0.00014 0.00029 0.95562 D38 3.08253 0.00001 -0.00010 0.00014 0.00004 3.08257 D39 -1.09900 0.00001 -0.00010 0.00025 0.00015 -1.09885 D40 3.08253 0.00001 -0.00010 0.00014 0.00004 3.08257 D41 -1.07345 0.00000 -0.00036 0.00014 -0.00022 -1.07367 D42 1.02820 0.00000 -0.00036 0.00025 -0.00011 1.02809 D43 -1.09900 0.00001 -0.00010 0.00025 0.00015 -1.09885 D44 1.02820 0.00000 -0.00036 0.00025 -0.00011 1.02809 D45 3.12986 0.00000 -0.00036 0.00036 0.00000 3.12986 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-2.559775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.753072 -0.002972 0.522664 2 17 0 0.386578 0.320919 2.725004 3 17 0 2.698027 -0.329788 -0.572720 4 15 0 -0.805398 -1.628793 -0.362800 5 1 0 -1.829289 -2.111215 0.500959 6 15 0 -0.606287 1.628260 -0.638111 7 1 0 -1.100871 2.826850 -0.056646 8 6 0 -2.195577 0.705954 -1.155617 9 1 0 -2.731903 1.272826 -1.920132 10 1 0 -2.827913 0.636466 -0.264587 11 6 0 -1.831057 -0.701638 -1.679126 12 1 0 -2.733953 -1.265841 -1.923920 13 1 0 -1.208559 -0.632132 -2.577055 14 1 0 -0.141787 2.111719 -1.894164 15 1 0 -0.430176 -2.827161 -1.027971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.255998 0.000000 3 Cl 2.255998 4.079363 0.000000 4 P 2.419952 3.841447 3.742388 0.000000 5 H 3.333728 3.971362 4.982254 1.423784 0.000000 6 P 2.419952 3.742388 3.841447 3.274726 4.095960 7 H 3.432287 4.028620 4.966117 4.475912 5.022549 8 C 3.466084 4.677072 5.035860 2.830583 3.288594 9 H 4.442967 5.675239 5.819624 3.815244 4.257713 10 H 3.721840 4.401157 5.618238 3.038356 3.022096 11 C 3.466084 5.035860 4.677072 1.909007 2.596090 12 H 4.442967 5.819624 5.675239 2.507619 2.722704 13 H 3.721840 5.618238 4.401157 2.461463 3.470903 14 H 3.333728 4.982254 3.971362 4.095960 5.139791 15 H 3.432287 4.966117 4.028620 1.421032 2.192652 6 7 8 9 10 6 P 0.000000 7 H 1.421032 0.000000 8 C 1.909007 2.627607 0.000000 9 H 2.507619 2.923668 1.092461 0.000000 10 H 2.461463 2.797087 1.094811 1.776232 0.000000 11 C 2.830583 3.951688 1.545396 2.183601 2.187502 12 H 3.815244 4.785790 2.183601 2.538670 2.526062 13 H 3.038356 4.281193 2.187502 2.526062 3.095021 14 H 1.423784 2.192652 2.596090 2.722704 3.470903 15 H 4.475912 5.775911 3.951688 4.785790 4.281193 11 12 13 14 15 11 C 0.000000 12 H 1.092461 0.000000 13 H 1.094811 1.776232 0.000000 14 H 3.288594 4.257713 3.022096 0.000000 15 H 2.627607 2.923668 2.797087 5.022549 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754204 2 17 0 0.000000 2.039681 1.718167 3 17 0 0.000000 -2.039681 1.718167 4 15 0 -1.634772 -0.092079 -1.027708 5 1 0 -2.318110 1.109381 -1.369327 6 15 0 1.634772 0.092079 -1.027708 7 1 0 2.696672 1.033561 -1.100602 8 6 0 0.643908 0.427136 -2.624652 9 1 0 1.252929 0.203424 -3.503582 10 1 0 0.401020 1.494648 -2.630660 11 6 0 -0.643908 -0.427136 -2.624652 12 1 0 -1.252929 -0.203424 -3.503582 13 1 0 -0.401020 -1.494648 -2.630660 14 1 0 2.318110 -1.109381 -1.369327 15 1 0 -2.696672 -1.033561 -1.100602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9917794 0.7071774 0.6151537 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 959.3546783188 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.80D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 Ang= 0.02 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01767647 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0050, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000066356 -0.000000123 0.000046535 2 17 0.000001749 -0.000005934 -0.000001246 3 17 -0.000000561 0.000005932 0.000002080 4 15 -0.000089767 -0.000074131 0.000052160 5 1 0.000003195 0.000005813 0.000018194 6 15 0.000018645 0.000074263 -0.000102037 7 1 -0.000016271 -0.000014520 0.000021554 8 6 -0.000004819 -0.000025656 -0.000004007 9 1 -0.000002127 0.000001803 -0.000015108 10 1 0.000005315 0.000008561 0.000004079 11 6 -0.000005345 0.000025675 -0.000003121 12 1 -0.000014933 -0.000001771 0.000003144 13 1 0.000005624 -0.000008582 0.000003593 14 1 0.000018180 -0.000005853 -0.000003204 15 1 0.000014758 0.000014523 -0.000022615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102037 RMS 0.000031245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059943 RMS 0.000014605 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -6.39D-07 DEPred=-2.56D-07 R= 2.50D+00 Trust test= 2.50D+00 RLast= 6.42D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00579 0.01018 0.01786 0.02964 0.03837 Eigenvalues --- 0.04245 0.04670 0.05046 0.05706 0.05716 Eigenvalues --- 0.06734 0.06871 0.07166 0.07816 0.07824 Eigenvalues --- 0.08041 0.08099 0.08772 0.09337 0.11836 Eigenvalues --- 0.12184 0.13329 0.14051 0.14856 0.15844 Eigenvalues --- 0.15885 0.18903 0.19532 0.22924 0.23091 Eigenvalues --- 0.25623 0.25638 0.25638 0.25788 0.28153 Eigenvalues --- 0.37194 0.37230 0.37230 0.38923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.93279583D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.57474 -2.06281 0.25897 0.28873 -0.05963 Iteration 1 RMS(Cart)= 0.00086817 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 1.70D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26322 0.00000 -0.00002 -0.00004 -0.00006 4.26315 R2 4.26322 0.00000 -0.00002 -0.00004 -0.00006 4.26315 R3 4.57305 0.00006 0.00034 0.00014 0.00049 4.57353 R4 4.57305 0.00006 0.00034 0.00014 0.00049 4.57353 R5 2.69056 0.00000 0.00014 -0.00012 0.00002 2.69058 R6 3.60750 0.00002 0.00036 -0.00010 0.00026 3.60776 R7 2.68536 0.00001 0.00021 -0.00011 0.00010 2.68546 R8 2.68536 0.00001 0.00021 -0.00011 0.00010 2.68546 R9 3.60750 0.00002 0.00036 -0.00010 0.00026 3.60776 R10 2.69056 0.00000 0.00014 -0.00012 0.00002 2.69058 R11 2.06445 0.00001 0.00009 -0.00004 0.00004 2.06449 R12 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 R13 2.92038 -0.00002 0.00013 -0.00017 -0.00004 2.92034 R14 2.06445 0.00001 0.00009 -0.00004 0.00004 2.06449 R15 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 A1 2.25861 0.00000 0.00028 -0.00009 0.00019 2.25880 A2 1.92733 -0.00002 -0.00088 -0.00016 -0.00104 1.92629 A3 1.85483 0.00002 0.00058 0.00025 0.00082 1.85565 A4 1.85483 0.00002 0.00058 0.00025 0.00082 1.85565 A5 1.92733 -0.00002 -0.00088 -0.00016 -0.00104 1.92629 A6 1.48630 0.00000 0.00026 -0.00007 0.00020 1.48649 A7 2.05872 -0.00001 0.00128 0.00018 0.00146 2.06017 A8 1.84628 -0.00001 -0.00030 0.00002 -0.00028 1.84600 A9 2.17462 0.00000 -0.00107 -0.00017 -0.00123 2.17339 A10 1.76859 0.00002 0.00022 0.00012 0.00034 1.76893 A11 1.76004 0.00001 0.00007 0.00006 0.00013 1.76017 A12 1.80151 -0.00001 -0.00013 -0.00020 -0.00034 1.80118 A13 2.17462 0.00000 -0.00107 -0.00017 -0.00123 2.17339 A14 1.84628 -0.00001 -0.00030 0.00002 -0.00028 1.84600 A15 2.05872 -0.00001 0.00128 0.00018 0.00146 2.06017 A16 1.80151 -0.00001 -0.00013 -0.00020 -0.00034 1.80118 A17 1.76004 0.00001 0.00007 0.00006 0.00013 1.76017 A18 1.76859 0.00002 0.00022 0.00012 0.00034 1.76893 A19 1.92594 -0.00001 -0.00013 0.00006 -0.00007 1.92587 A20 1.86594 0.00000 -0.00005 -0.00005 -0.00010 1.86585 A21 1.91295 0.00001 0.00007 0.00006 0.00013 1.91308 A22 1.89540 0.00000 0.00010 -0.00005 0.00005 1.89545 A23 1.92982 0.00000 -0.00007 0.00004 -0.00003 1.92979 A24 1.93277 -0.00001 0.00009 -0.00007 0.00002 1.93279 A25 1.91295 0.00001 0.00007 0.00006 0.00013 1.91308 A26 1.92594 -0.00001 -0.00013 0.00006 -0.00007 1.92587 A27 1.86594 0.00000 -0.00005 -0.00005 -0.00010 1.86585 A28 1.92982 0.00000 -0.00007 0.00004 -0.00003 1.92979 A29 1.93277 -0.00001 0.00009 -0.00007 0.00002 1.93279 A30 1.89540 0.00000 0.00010 -0.00005 0.00005 1.89545 D1 0.09487 0.00000 -0.00003 -0.00005 -0.00008 0.09478 D2 2.05676 0.00002 0.00071 0.00020 0.00091 2.05767 D3 -2.15080 -0.00001 -0.00051 -0.00018 -0.00069 -2.15149 D4 2.61746 0.00000 0.00010 -0.00010 0.00000 2.61745 D5 -1.70383 0.00002 0.00084 0.00015 0.00099 -1.70284 D6 0.37180 -0.00001 -0.00038 -0.00023 -0.00061 0.37119 D7 -1.74783 -0.00002 -0.00073 -0.00029 -0.00102 -1.74885 D8 0.21407 0.00000 0.00001 -0.00003 -0.00002 0.21404 D9 2.28970 -0.00003 -0.00121 -0.00041 -0.00163 2.28807 D10 0.37180 -0.00001 -0.00038 -0.00023 -0.00061 0.37119 D11 -1.70383 0.00002 0.00084 0.00015 0.00099 -1.70284 D12 2.61746 0.00000 0.00010 -0.00010 0.00000 2.61745 D13 -2.15080 -0.00001 -0.00051 -0.00018 -0.00069 -2.15149 D14 2.05676 0.00002 0.00071 0.00020 0.00091 2.05767 D15 0.09487 0.00000 -0.00003 -0.00005 -0.00008 0.09478 D16 2.28970 -0.00003 -0.00121 -0.00041 -0.00163 2.28807 D17 0.21407 0.00000 0.00001 -0.00003 -0.00002 0.21404 D18 -1.74783 -0.00002 -0.00073 -0.00029 -0.00102 -1.74885 D19 -0.73045 0.00000 -0.00012 0.00008 -0.00004 -0.73049 D20 -2.85972 0.00000 0.00001 -0.00005 -0.00004 -2.85976 D21 1.36532 0.00000 -0.00001 0.00000 -0.00001 1.36531 D22 1.42691 0.00000 0.00130 0.00034 0.00164 1.42854 D23 -0.70236 0.00000 0.00142 0.00021 0.00163 -0.70073 D24 -2.76051 0.00000 0.00141 0.00026 0.00167 -2.75884 D25 -3.03883 0.00002 0.00140 0.00038 0.00178 -3.03705 D26 1.11509 0.00002 0.00152 0.00026 0.00178 1.11687 D27 -0.94306 0.00002 0.00151 0.00031 0.00182 -0.94125 D28 -2.85972 0.00000 0.00001 -0.00005 -0.00004 -2.85976 D29 1.36532 0.00000 -0.00001 0.00000 -0.00001 1.36531 D30 -0.73045 0.00000 -0.00012 0.00008 -0.00004 -0.73049 D31 1.11509 0.00002 0.00152 0.00026 0.00178 1.11687 D32 -0.94306 0.00002 0.00151 0.00031 0.00182 -0.94125 D33 -3.03883 0.00002 0.00140 0.00038 0.00178 -3.03705 D34 -0.70236 0.00000 0.00142 0.00021 0.00163 -0.70073 D35 -2.76051 0.00000 0.00141 0.00026 0.00167 -2.75884 D36 1.42691 0.00000 0.00130 0.00034 0.00164 1.42854 D37 0.95562 0.00000 0.00033 -0.00008 0.00025 0.95587 D38 3.08257 0.00000 0.00017 0.00006 0.00023 3.08280 D39 -1.09885 0.00000 0.00030 -0.00002 0.00028 -1.09857 D40 3.08257 0.00000 0.00017 0.00006 0.00023 3.08280 D41 -1.07367 0.00000 0.00000 0.00020 0.00020 -1.07347 D42 1.02809 0.00000 0.00014 0.00012 0.00026 1.02835 D43 -1.09885 0.00000 0.00030 -0.00002 0.00028 -1.09857 D44 1.02809 0.00000 0.00014 0.00012 0.00026 1.02835 D45 3.12986 0.00001 0.00027 0.00004 0.00031 3.13017 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.188890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.753074 -0.002972 0.522665 2 17 0 0.386233 0.319413 2.725134 3 17 0 2.698035 -0.328283 -0.573086 4 15 0 -0.806097 -1.629021 -0.361849 5 1 0 -1.830090 -2.112725 0.501087 6 15 0 -0.605630 1.628488 -0.639091 7 1 0 -1.100457 2.826330 -0.056162 8 6 0 -2.195273 0.706157 -1.155984 9 1 0 -2.731481 1.272766 -1.920808 10 1 0 -2.827502 0.637416 -0.264827 11 6 0 -1.831299 -0.701841 -1.678716 12 1 0 -2.734445 -1.265781 -1.923293 13 1 0 -1.208647 -0.633083 -2.576588 14 1 0 -0.141936 2.113231 -1.894958 15 1 0 -0.429578 -2.826643 -1.027746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.255963 0.000000 3 Cl 2.255963 4.079484 0.000000 4 P 2.420210 3.840249 3.743725 0.000000 5 H 3.335305 3.971621 4.984174 1.423794 0.000000 6 P 2.420210 3.743725 3.840249 3.275425 4.098290 7 H 3.431554 4.028707 4.964608 4.475516 5.023659 8 C 3.466046 4.677267 5.035305 2.830816 3.290188 9 H 4.442993 5.675720 5.818879 3.815471 4.259064 10 H 3.721661 4.401032 5.617753 3.038458 3.024025 11 C 3.466046 5.035305 4.677267 1.909146 2.596562 12 H 4.442993 5.818879 5.675720 2.507704 2.722644 13 H 3.721661 5.617753 4.401032 2.461506 3.470968 14 H 3.335305 4.984174 3.971621 4.098290 5.142917 15 H 3.431554 4.964608 4.028707 1.421086 2.192817 6 7 8 9 10 6 P 0.000000 7 H 1.421086 0.000000 8 C 1.909146 2.627425 0.000000 9 H 2.507704 2.924159 1.092483 0.000000 10 H 2.461506 2.795991 1.094805 1.776278 0.000000 11 C 2.830816 3.951557 1.545376 2.183578 2.187490 12 H 3.815471 4.785548 2.183578 2.538550 2.526130 13 H 3.038458 4.281564 2.187490 2.526130 3.095012 14 H 1.423794 2.192817 2.596562 2.722644 3.470968 15 H 4.475516 5.774960 3.951557 4.785548 4.281564 11 12 13 14 15 11 C 0.000000 12 H 1.092483 0.000000 13 H 1.094805 1.776278 0.000000 14 H 3.290188 4.259064 3.024025 0.000000 15 H 2.627425 2.924159 2.795991 5.023659 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754268 2 17 0 0.000000 2.039742 1.718023 3 17 0 0.000000 -2.039742 1.718023 4 15 0 -1.635253 -0.089721 -1.027673 5 1 0 -2.318856 1.111443 -1.369846 6 15 0 1.635253 0.089721 -1.027673 7 1 0 2.696911 1.031607 -1.099923 8 6 0 0.644505 0.426215 -2.624553 9 1 0 1.253149 0.201686 -3.503564 10 1 0 0.403151 1.494070 -2.630402 11 6 0 -0.644505 -0.426215 -2.624553 12 1 0 -1.253149 -0.201686 -3.503564 13 1 0 -0.403151 -1.494070 -2.630402 14 1 0 2.318856 -1.111443 -1.369846 15 1 0 -2.696911 -1.031607 -1.099923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9915885 0.7070141 0.6152775 Standard basis: 3-21G (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 959.3146546738 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 6.80D-03 NBF= 60 55 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 60 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33454748. 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(UB3LYP) = -3177.01767713 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0050 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0050, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000028630 -0.000000053 0.000020078 2 17 0.000002049 0.000003732 0.000004964 3 17 0.000005356 -0.000003746 0.000000229 4 15 -0.000061180 -0.000037977 -0.000000034 5 1 0.000015204 0.000013022 0.000015099 6 15 -0.000020779 0.000038129 -0.000057443 7 1 -0.000005815 -0.000019126 -0.000000790 8 6 0.000021772 -0.000001472 -0.000016983 9 1 -0.000000959 -0.000003844 -0.000000662 10 1 0.000003047 0.000012267 0.000004772 11 6 -0.000008546 0.000001447 0.000026258 12 1 -0.000000940 0.000003848 -0.000000669 13 1 0.000005494 -0.000012283 0.000001218 14 1 0.000019343 -0.000013086 0.000009128 15 1 -0.000002676 0.000019142 -0.000005165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061180 RMS 0.000018657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027877 RMS 0.000009126 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -6.61D-07 DEPred=-1.19D-07 R= 5.56D+00 Trust test= 5.56D+00 RLast= 7.82D-03 DXMaxT set to 1.14D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00473 0.00923 0.01786 0.03002 0.04092 Eigenvalues --- 0.04245 0.04609 0.05045 0.05692 0.05722 Eigenvalues --- 0.06629 0.06869 0.06957 0.07825 0.07849 Eigenvalues --- 0.08039 0.08153 0.08768 0.09339 0.09975 Eigenvalues --- 0.11835 0.12800 0.13327 0.14512 0.14856 Eigenvalues --- 0.15844 0.18757 0.19531 0.22924 0.23490 Eigenvalues --- 0.25623 0.25638 0.25638 0.26216 0.28379 Eigenvalues --- 0.37230 0.37230 0.37255 0.38629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.56218088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.94903 -1.55244 0.44870 0.28342 -0.12871 Iteration 1 RMS(Cart)= 0.00049062 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.88D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26315 0.00001 0.00003 -0.00001 0.00003 4.26318 R2 4.26315 0.00001 0.00003 -0.00001 0.00003 4.26318 R3 4.57353 0.00003 0.00042 0.00005 0.00046 4.57400 R4 4.57353 0.00003 0.00042 0.00005 0.00046 4.57400 R5 2.69058 -0.00001 -0.00008 -0.00001 -0.00009 2.69050 R6 3.60776 -0.00001 0.00003 -0.00006 -0.00003 3.60773 R7 2.68546 -0.00001 -0.00004 -0.00001 -0.00005 2.68541 R8 2.68546 -0.00001 -0.00004 -0.00001 -0.00005 2.68541 R9 3.60776 -0.00001 0.00003 -0.00006 -0.00003 3.60773 R10 2.69058 -0.00001 -0.00008 -0.00001 -0.00009 2.69050 R11 2.06449 0.00000 0.00000 -0.00001 0.00000 2.06449 R12 2.06888 0.00000 0.00000 0.00001 0.00002 2.06890 R13 2.92034 -0.00001 -0.00007 -0.00001 -0.00008 2.92026 R14 2.06449 0.00000 0.00000 -0.00001 0.00000 2.06449 R15 2.06888 0.00000 0.00000 0.00001 0.00002 2.06890 A1 2.25880 0.00000 0.00007 -0.00007 0.00001 2.25881 A2 1.92629 -0.00001 -0.00048 -0.00003 -0.00051 1.92578 A3 1.85565 0.00001 0.00040 0.00009 0.00048 1.85614 A4 1.85565 0.00001 0.00040 0.00009 0.00048 1.85614 A5 1.92629 -0.00001 -0.00048 -0.00003 -0.00051 1.92578 A6 1.48649 -0.00001 0.00007 -0.00004 0.00003 1.48652 A7 2.06017 -0.00002 0.00032 0.00001 0.00033 2.06050 A8 1.84600 0.00000 -0.00015 0.00006 -0.00009 1.84592 A9 2.17339 0.00000 -0.00059 0.00006 -0.00053 2.17286 A10 1.76893 0.00002 0.00036 0.00004 0.00040 1.76933 A11 1.76017 0.00001 0.00037 -0.00008 0.00029 1.76047 A12 1.80118 -0.00001 -0.00022 -0.00011 -0.00032 1.80085 A13 2.17339 0.00000 -0.00059 0.00006 -0.00053 2.17286 A14 1.84600 0.00000 -0.00015 0.00006 -0.00009 1.84592 A15 2.06017 -0.00002 0.00032 0.00001 0.00033 2.06050 A16 1.80118 -0.00001 -0.00022 -0.00011 -0.00032 1.80085 A17 1.76017 0.00001 0.00037 -0.00008 0.00029 1.76047 A18 1.76893 0.00002 0.00036 0.00004 0.00040 1.76933 A19 1.92587 0.00000 0.00007 -0.00001 0.00007 1.92593 A20 1.86585 -0.00001 -0.00022 -0.00002 -0.00023 1.86561 A21 1.91308 0.00001 0.00015 0.00005 0.00020 1.91327 A22 1.89545 0.00000 0.00001 -0.00006 -0.00005 1.89540 A23 1.92979 0.00000 -0.00002 0.00002 0.00000 1.92979 A24 1.93279 0.00000 0.00000 0.00000 0.00001 1.93280 A25 1.91308 0.00001 0.00015 0.00005 0.00020 1.91327 A26 1.92587 0.00000 0.00007 -0.00001 0.00007 1.92593 A27 1.86585 -0.00001 -0.00022 -0.00002 -0.00023 1.86561 A28 1.92979 0.00000 -0.00002 0.00002 0.00000 1.92979 A29 1.93279 0.00000 0.00000 0.00000 0.00001 1.93280 A30 1.89545 0.00000 0.00001 -0.00006 -0.00005 1.89540 D1 0.09478 0.00000 -0.00012 -0.00005 -0.00017 0.09461 D2 2.05767 0.00001 0.00040 0.00004 0.00044 2.05811 D3 -2.15149 0.00000 -0.00045 -0.00001 -0.00047 -2.15195 D4 2.61745 0.00000 -0.00009 -0.00009 -0.00018 2.61728 D5 -1.70284 0.00001 0.00043 0.00000 0.00043 -1.70241 D6 0.37119 0.00000 -0.00042 -0.00005 -0.00047 0.37072 D7 -1.74885 -0.00001 -0.00056 -0.00013 -0.00069 -1.74954 D8 0.21404 0.00000 -0.00005 -0.00004 -0.00008 0.21396 D9 2.28807 -0.00002 -0.00090 -0.00009 -0.00098 2.28709 D10 0.37119 0.00000 -0.00042 -0.00005 -0.00047 0.37072 D11 -1.70284 0.00001 0.00043 0.00000 0.00043 -1.70241 D12 2.61745 0.00000 -0.00009 -0.00009 -0.00018 2.61728 D13 -2.15149 0.00000 -0.00045 -0.00001 -0.00047 -2.15195 D14 2.05767 0.00001 0.00040 0.00004 0.00044 2.05811 D15 0.09478 0.00000 -0.00012 -0.00005 -0.00017 0.09461 D16 2.28807 -0.00002 -0.00090 -0.00009 -0.00098 2.28709 D17 0.21404 0.00000 -0.00005 -0.00004 -0.00008 0.21396 D18 -1.74885 -0.00001 -0.00056 -0.00013 -0.00069 -1.74954 D19 -0.73049 0.00001 0.00008 0.00013 0.00021 -0.73028 D20 -2.85976 0.00000 -0.00004 0.00008 0.00004 -2.85973 D21 1.36531 0.00001 0.00004 0.00016 0.00020 1.36550 D22 1.42854 0.00000 0.00054 0.00019 0.00073 1.42928 D23 -0.70073 -0.00001 0.00042 0.00013 0.00056 -0.70017 D24 -2.75884 0.00000 0.00050 0.00022 0.00072 -2.75813 D25 -3.03705 0.00001 0.00099 0.00009 0.00108 -3.03597 D26 1.11687 0.00000 0.00087 0.00003 0.00090 1.11777 D27 -0.94125 0.00001 0.00095 0.00012 0.00106 -0.94019 D28 -2.85976 0.00000 -0.00004 0.00008 0.00004 -2.85973 D29 1.36531 0.00001 0.00004 0.00016 0.00020 1.36550 D30 -0.73049 0.00001 0.00008 0.00013 0.00021 -0.73028 D31 1.11687 0.00000 0.00087 0.00003 0.00090 1.11777 D32 -0.94125 0.00001 0.00095 0.00012 0.00106 -0.94019 D33 -3.03705 0.00001 0.00099 0.00009 0.00108 -3.03597 D34 -0.70073 -0.00001 0.00042 0.00013 0.00056 -0.70017 D35 -2.75884 0.00000 0.00050 0.00022 0.00072 -2.75813 D36 1.42854 0.00000 0.00054 0.00019 0.00073 1.42928 D37 0.95587 -0.00001 0.00004 -0.00018 -0.00014 0.95573 D38 3.08280 0.00000 0.00022 -0.00014 0.00007 3.08287 D39 -1.09857 0.00000 0.00021 -0.00020 0.00002 -1.09855 D40 3.08280 0.00000 0.00022 -0.00014 0.00007 3.08287 D41 -1.07347 0.00001 0.00039 -0.00011 0.00029 -1.07318 D42 1.02835 0.00000 0.00039 -0.00016 0.00023 1.02858 D43 -1.09857 0.00000 0.00021 -0.00020 0.00002 -1.09855 D44 1.02835 0.00000 0.00039 -0.00016 0.00023 1.02858 D45 3.13017 0.00000 0.00039 -0.00021 0.00018 3.13035 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001752 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-4.225731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.256 -DE/DX = 0.0 ! ! R2 R(1,3) 2.256 -DE/DX = 0.0 ! ! R3 R(1,4) 2.4202 -DE/DX = 0.0 ! ! R4 R(1,6) 2.4202 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4238 -DE/DX = 0.0 ! ! R6 R(4,11) 1.9091 -DE/DX = 0.0 ! ! R7 R(4,15) 1.4211 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4211 -DE/DX = 0.0 ! ! R9 R(6,8) 1.9091 -DE/DX = 0.0 ! ! R10 R(6,14) 1.4238 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0925 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0948 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5454 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0925 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.4196 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.3686 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.3211 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.3211 -DE/DX = 0.0 ! ! A5 A(3,1,6) 110.3686 -DE/DX = 0.0 ! ! A6 A(4,1,6) 85.1698 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.0393 -DE/DX = 0.0 ! ! A8 A(1,4,11) 105.7682 -DE/DX = 0.0 ! ! A9 A(1,4,15) 124.5258 -DE/DX = 0.0 ! ! A10 A(5,4,11) 101.3521 -DE/DX = 0.0 ! ! A11 A(5,4,15) 100.8504 -DE/DX = 0.0 ! ! A12 A(11,4,15) 103.1998 -DE/DX = 0.0 ! ! A13 A(1,6,7) 124.5258 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7682 -DE/DX = 0.0 ! ! A15 A(1,6,14) 118.0393 -DE/DX = 0.0 ! ! A16 A(7,6,8) 103.1998 -DE/DX = 0.0 ! ! A17 A(7,6,14) 100.8504 -DE/DX = 0.0 ! ! A18 A(8,6,14) 101.3521 -DE/DX = 0.0 ! ! A19 A(6,8,9) 110.344 -DE/DX = 0.0 ! ! A20 A(6,8,10) 106.9051 -DE/DX = 0.0 ! ! A21 A(6,8,11) 109.6113 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.6015 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.5688 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.7407 -DE/DX = 0.0 ! ! A25 A(4,11,8) 109.6113 -DE/DX = 0.0 ! ! A26 A(4,11,12) 110.344 -DE/DX = 0.0 ! ! A27 A(4,11,13) 106.9051 -DE/DX = 0.0 ! ! A28 A(8,11,12) 110.5688 -DE/DX = 0.0 ! ! A29 A(8,11,13) 110.7407 -DE/DX = 0.0 ! ! A30 A(12,11,13) 108.6015 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 5.4306 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 117.8959 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -123.2711 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 149.9691 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) -97.5657 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 21.2673 -DE/DX = 0.0 ! ! D7 D(6,1,4,5) -100.2015 -DE/DX = 0.0 ! ! D8 D(6,1,4,11) 12.2638 -DE/DX = 0.0 ! ! D9 D(6,1,4,15) 131.0968 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 21.2673 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -97.5657 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 149.9691 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -123.2711 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) 117.8959 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) 5.4306 -DE/DX = 0.0 ! ! D16 D(4,1,6,7) 131.0968 -DE/DX = 0.0 ! ! D17 D(4,1,6,8) 12.2638 -DE/DX = 0.0 ! ! D18 D(4,1,6,14) -100.2015 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) -41.8541 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -163.8523 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 78.2264 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 81.8494 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -40.1488 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -158.0701 -DE/DX = 0.0 ! ! D25 D(15,4,11,8) -174.01 -DE/DX = 0.0 ! ! D26 D(15,4,11,12) 63.9918 -DE/DX = 0.0 ! ! D27 D(15,4,11,13) -53.9296 -DE/DX = 0.0 ! ! D28 D(1,6,8,9) -163.8523 -DE/DX = 0.0 ! ! D29 D(1,6,8,10) 78.2264 -DE/DX = 0.0 ! ! D30 D(1,6,8,11) -41.8541 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) 63.9918 -DE/DX = 0.0 ! ! D32 D(7,6,8,10) -53.9296 -DE/DX = 0.0 ! ! D33 D(7,6,8,11) -174.01 -DE/DX = 0.0 ! ! D34 D(14,6,8,9) -40.1488 -DE/DX = 0.0 ! ! D35 D(14,6,8,10) -158.0701 -DE/DX = 0.0 ! ! D36 D(14,6,8,11) 81.8494 -DE/DX = 0.0 ! ! D37 D(6,8,11,4) 54.7675 -DE/DX = 0.0 ! ! D38 D(6,8,11,12) 176.6312 -DE/DX = 0.0 ! ! D39 D(6,8,11,13) -62.9435 -DE/DX = 0.0 ! ! D40 D(9,8,11,4) 176.6312 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -61.5052 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) 58.9201 -DE/DX = 0.0 ! ! D43 D(10,8,11,4) -62.9435 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) 58.9201 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 179.3454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.753074 -0.002972 0.522665 2 17 0 0.386233 0.319413 2.725134 3 17 0 2.698035 -0.328283 -0.573086 4 15 0 -0.806097 -1.629021 -0.361849 5 1 0 -1.830090 -2.112725 0.501087 6 15 0 -0.605630 1.628488 -0.639091 7 1 0 -1.100457 2.826330 -0.056162 8 6 0 -2.195273 0.706157 -1.155984 9 1 0 -2.731481 1.272766 -1.920808 10 1 0 -2.827502 0.637416 -0.264827 11 6 0 -1.831299 -0.701841 -1.678716 12 1 0 -2.734445 -1.265781 -1.923293 13 1 0 -1.208647 -0.633083 -2.576588 14 1 0 -0.141936 2.113231 -1.894958 15 1 0 -0.429578 -2.826643 -1.027746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.255963 0.000000 3 Cl 2.255963 4.079484 0.000000 4 P 2.420210 3.840249 3.743725 0.000000 5 H 3.335305 3.971621 4.984174 1.423794 0.000000 6 P 2.420210 3.743725 3.840249 3.275425 4.098290 7 H 3.431554 4.028707 4.964608 4.475516 5.023659 8 C 3.466046 4.677267 5.035305 2.830816 3.290188 9 H 4.442993 5.675720 5.818879 3.815471 4.259064 10 H 3.721661 4.401032 5.617753 3.038458 3.024025 11 C 3.466046 5.035305 4.677267 1.909146 2.596562 12 H 4.442993 5.818879 5.675720 2.507704 2.722644 13 H 3.721661 5.617753 4.401032 2.461506 3.470968 14 H 3.335305 4.984174 3.971621 4.098290 5.142917 15 H 3.431554 4.964608 4.028707 1.421086 2.192817 6 7 8 9 10 6 P 0.000000 7 H 1.421086 0.000000 8 C 1.909146 2.627425 0.000000 9 H 2.507704 2.924159 1.092483 0.000000 10 H 2.461506 2.795991 1.094805 1.776278 0.000000 11 C 2.830816 3.951557 1.545376 2.183578 2.187490 12 H 3.815471 4.785548 2.183578 2.538550 2.526130 13 H 3.038458 4.281564 2.187490 2.526130 3.095012 14 H 1.423794 2.192817 2.596562 2.722644 3.470968 15 H 4.475516 5.774960 3.951557 4.785548 4.281564 11 12 13 14 15 11 C 0.000000 12 H 1.092483 0.000000 13 H 1.094805 1.776278 0.000000 14 H 3.290188 4.259064 3.024025 0.000000 15 H 2.627425 2.924159 2.795991 5.023659 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754268 2 17 0 0.000000 2.039742 1.718023 3 17 0 0.000000 -2.039742 1.718023 4 15 0 -1.635253 -0.089721 -1.027673 5 1 0 -2.318856 1.111443 -1.369846 6 15 0 1.635253 0.089721 -1.027673 7 1 0 2.696911 1.031607 -1.099923 8 6 0 0.644505 0.426215 -2.624553 9 1 0 1.253149 0.201686 -3.503564 10 1 0 0.403151 1.494070 -2.630402 11 6 0 -0.644505 -0.426215 -2.624553 12 1 0 -1.253149 -0.201686 -3.503564 13 1 0 -0.403151 -1.494070 -2.630402 14 1 0 2.318856 -1.111443 -1.369846 15 1 0 -2.696911 -1.031607 -1.099923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9915885 0.7070141 0.6152775 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) The electronic state is 3-B. Alpha occ. eigenvalues -- -298.10141-100.74747-100.74737 -76.59353 -76.59347 Alpha occ. eigenvalues -- -35.76050 -31.10581 -31.10389 -31.10324 -10.20314 Alpha occ. eigenvalues -- -10.20257 -9.31371 -9.31331 -7.08182 -7.08181 Alpha occ. eigenvalues -- -7.07761 -7.07741 -7.07716 -7.07697 -6.57962 Alpha occ. eigenvalues -- -6.57955 -4.74233 -4.74220 -4.74188 -4.74174 Alpha occ. eigenvalues -- -4.73840 -4.73834 -4.14788 -2.71828 -2.71450 Alpha occ. eigenvalues -- -2.71260 -0.84946 -0.74538 -0.74490 -0.73909 Alpha occ. eigenvalues -- -0.68777 -0.63475 -0.51819 -0.51787 -0.47469 Alpha occ. eigenvalues -- -0.44447 -0.42369 -0.41645 -0.40747 -0.39952 Alpha occ. eigenvalues -- -0.38789 -0.38767 -0.35611 -0.33932 -0.33624 Alpha occ. eigenvalues -- -0.31125 -0.29417 -0.28739 -0.25512 -0.25490 Alpha occ. eigenvalues -- -0.25174 -0.25024 Alpha virt. eigenvalues -- -0.03685 -0.01507 0.00266 0.00743 0.02539 Alpha virt. eigenvalues -- 0.03769 0.05468 0.05930 0.09291 0.09797 Alpha virt. eigenvalues -- 0.11691 0.12029 0.12913 0.14782 0.15397 Alpha virt. eigenvalues -- 0.17692 0.18777 0.20875 0.26335 0.41089 Alpha virt. eigenvalues -- 0.41372 0.42241 0.45046 0.45428 0.47461 Alpha virt. eigenvalues -- 0.58644 0.60731 0.65116 0.65430 0.69571 Alpha virt. eigenvalues -- 0.70241 0.72721 0.73352 0.73936 0.76147 Alpha virt. eigenvalues -- 0.77801 0.82586 0.84853 0.85718 0.90110 Alpha virt. eigenvalues -- 0.95036 0.96455 0.98997 0.99098 1.00985 Alpha virt. eigenvalues -- 1.04374 1.06048 1.07571 1.08277 1.66821 Alpha virt. eigenvalues -- 1.82969 1.93841 3.01615 3.02663 3.03115 Alpha virt. eigenvalues -- 3.06649 3.08390 23.24879 Beta occ. eigenvalues -- -298.10103-100.74700-100.74690 -76.59323 -76.59317 Beta occ. eigenvalues -- -35.71685 -31.07177 -31.07061 -31.07020 -10.20316 Beta occ. eigenvalues -- -10.20260 -9.31326 -9.31286 -7.08128 -7.08126 Beta occ. eigenvalues -- -7.07683 -7.07662 -7.07653 -7.07633 -6.57924 Beta occ. eigenvalues -- -6.57917 -4.74208 -4.74195 -4.74163 -4.74149 Beta occ. eigenvalues -- -4.73776 -4.73771 -4.05044 -2.61462 -2.61121 Beta occ. eigenvalues -- -2.61078 -0.84935 -0.74472 -0.74150 -0.73620 Beta occ. eigenvalues -- -0.68652 -0.63407 -0.51785 -0.51727 -0.47428 Beta occ. eigenvalues -- -0.44351 -0.42321 -0.40378 -0.40065 -0.39462 Beta occ. eigenvalues -- -0.33585 -0.32656 -0.31663 -0.30393 -0.29189 Beta occ. eigenvalues -- -0.27900 -0.27016 -0.26909 -0.24293 -0.23855 Beta virt. eigenvalues -- -0.06973 -0.06824 -0.03336 -0.01276 0.00664 Beta virt. eigenvalues -- 0.01194 0.02652 0.03916 0.05942 0.06052 Beta virt. eigenvalues -- 0.09443 0.10279 0.11842 0.12555 0.12959 Beta virt. eigenvalues -- 0.14827 0.15802 0.18229 0.19814 0.21067 Beta virt. eigenvalues -- 0.26812 0.41146 0.41484 0.42302 0.45105 Beta virt. eigenvalues -- 0.45628 0.47555 0.58808 0.61137 0.65224 Beta virt. eigenvalues -- 0.65546 0.69714 0.70268 0.72741 0.73443 Beta virt. eigenvalues -- 0.74060 0.76189 0.77948 0.82671 0.84983 Beta virt. eigenvalues -- 0.86115 0.90209 0.95093 0.96510 0.99033 Beta virt. eigenvalues -- 0.99178 1.01029 1.04415 1.06073 1.07595 Beta virt. eigenvalues -- 1.08352 1.67762 1.85622 1.93855 3.04997 Beta virt. eigenvalues -- 3.06066 3.11580 3.15766 3.18597 23.27900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 26.922346 0.247786 0.247786 -0.004205 -0.001912 -0.004205 2 Cl 0.247786 17.250148 -0.006243 -0.023633 0.000199 -0.027171 3 Cl 0.247786 -0.006243 17.250148 -0.027171 0.000051 -0.023633 4 P -0.004205 -0.023633 -0.027171 14.256254 0.298096 -0.030481 5 H -0.001912 0.000199 0.000051 0.298096 0.701443 0.001402 6 P -0.004205 -0.027171 -0.023633 -0.030481 0.001402 14.256254 7 H -0.006017 0.000026 0.000024 0.000974 -0.000003 0.313890 8 C 0.012991 0.000113 0.000097 -0.085124 -0.000021 0.165960 9 H -0.002732 -0.000002 -0.000002 0.003928 -0.000023 -0.031308 10 H 0.006686 -0.000019 -0.000004 -0.002447 0.000909 -0.034150 11 C 0.012991 0.000097 0.000113 0.165960 -0.024540 -0.085124 12 H -0.002732 -0.000002 -0.000002 -0.031308 -0.002500 0.003928 13 H 0.006686 -0.000004 -0.000019 -0.034150 0.001217 -0.002447 14 H -0.001912 0.000051 0.000199 0.001402 0.000001 0.298096 15 H -0.006017 0.000024 0.000026 0.313890 -0.029837 0.000974 7 8 9 10 11 12 1 Ni -0.006017 0.012991 -0.002732 0.006686 0.012991 -0.002732 2 Cl 0.000026 0.000113 -0.000002 -0.000019 0.000097 -0.000002 3 Cl 0.000024 0.000097 -0.000002 -0.000004 0.000113 -0.000002 4 P 0.000974 -0.085124 0.003928 -0.002447 0.165960 -0.031308 5 H -0.000003 -0.000021 -0.000023 0.000909 -0.024540 -0.002500 6 P 0.313890 0.165960 -0.031308 -0.034150 -0.085124 0.003928 7 H 0.684924 -0.021790 -0.000390 -0.001927 0.001147 -0.000019 8 C -0.021790 5.740680 0.364410 0.356359 0.235827 -0.032414 9 H -0.000390 0.364410 0.467252 -0.019652 -0.032414 -0.001779 10 H -0.001927 0.356359 -0.019652 0.464470 -0.035228 -0.002340 11 C 0.001147 0.235827 -0.032414 -0.035228 5.740680 0.364410 12 H -0.000019 -0.032414 -0.001779 -0.002340 0.364410 0.467252 13 H -0.000021 -0.035228 -0.002340 0.002657 0.356359 -0.019652 14 H -0.029837 -0.024540 -0.002500 0.001217 -0.000021 -0.000023 15 H 0.000000 0.001147 -0.000019 -0.000021 -0.021790 -0.000390 13 14 15 1 Ni 0.006686 -0.001912 -0.006017 2 Cl -0.000004 0.000051 0.000024 3 Cl -0.000019 0.000199 0.000026 4 P -0.034150 0.001402 0.313890 5 H 0.001217 0.000001 -0.029837 6 P -0.002447 0.298096 0.000974 7 H -0.000021 -0.029837 0.000000 8 C -0.035228 -0.024540 0.001147 9 H -0.002340 -0.002500 -0.000019 10 H 0.002657 0.001217 -0.000021 11 C 0.356359 -0.000021 -0.021790 12 H -0.019652 -0.000023 -0.000390 13 H 0.464470 0.000909 -0.001927 14 H 0.000909 0.701443 -0.000003 15 H -0.001927 -0.000003 0.684924 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Ni 1.877692 -0.007769 -0.007769 0.022012 -0.000192 0.022012 2 Cl -0.007769 0.043887 0.000160 0.001692 0.000005 0.001763 3 Cl -0.007769 0.000160 0.043887 0.001763 0.000008 0.001692 4 P 0.022012 0.001692 0.001763 -0.038096 0.003035 0.001933 5 H -0.000192 0.000005 0.000008 0.003035 -0.003021 -0.000208 6 P 0.022012 0.001763 0.001692 0.001933 -0.000208 -0.038096 7 H -0.000272 0.000047 0.000011 -0.000107 -0.000001 0.001419 8 C -0.001644 -0.000016 -0.000003 0.003113 0.000202 0.010706 9 H -0.000163 0.000000 0.000000 0.000088 0.000002 -0.001004 10 H 0.000164 -0.000001 0.000000 0.000030 -0.000030 -0.000129 11 C -0.001644 -0.000003 -0.000016 0.010706 0.000160 0.003113 12 H -0.000163 0.000000 0.000000 -0.001004 -0.000209 0.000088 13 H 0.000164 0.000000 -0.000001 -0.000129 -0.000009 0.000030 14 H -0.000192 0.000008 0.000005 -0.000208 0.000000 0.003035 15 H -0.000272 0.000011 0.000047 0.001419 0.001648 -0.000107 7 8 9 10 11 12 1 Ni -0.000272 -0.001644 -0.000163 0.000164 -0.001644 -0.000163 2 Cl 0.000047 -0.000016 0.000000 -0.000001 -0.000003 0.000000 3 Cl 0.000011 -0.000003 0.000000 0.000000 -0.000016 0.000000 4 P -0.000107 0.003113 0.000088 0.000030 0.010706 -0.001004 5 H -0.000001 0.000202 0.000002 -0.000030 0.000160 -0.000209 6 P 0.001419 0.010706 -0.001004 -0.000129 0.003113 0.000088 7 H -0.000377 0.000595 -0.000111 0.000016 0.000060 0.000000 8 C 0.000595 -0.009115 -0.000017 0.000063 -0.005659 -0.000387 9 H -0.000111 -0.000017 0.002147 0.000065 -0.000387 0.000110 10 H 0.000016 0.000063 0.000065 -0.000018 -0.000055 0.000026 11 C 0.000060 -0.005659 -0.000387 -0.000055 -0.009115 -0.000017 12 H 0.000000 -0.000387 0.000110 0.000026 -0.000017 0.002147 13 H 0.000001 -0.000055 0.000026 -0.000002 0.000063 0.000065 14 H 0.001648 0.000160 -0.000209 -0.000009 0.000202 0.000002 15 H 0.000000 0.000060 0.000000 0.000001 0.000595 -0.000111 13 14 15 1 Ni 0.000164 -0.000192 -0.000272 2 Cl 0.000000 0.000008 0.000011 3 Cl -0.000001 0.000005 0.000047 4 P -0.000129 -0.000208 0.001419 5 H -0.000009 0.000000 0.001648 6 P 0.000030 0.003035 -0.000107 7 H 0.000001 0.001648 0.000000 8 C -0.000055 0.000160 0.000060 9 H 0.000026 -0.000209 0.000000 10 H -0.000002 -0.000009 0.000001 11 C 0.000063 0.000202 0.000595 12 H 0.000065 0.000002 -0.000111 13 H -0.000018 -0.000030 0.000016 14 H -0.000030 -0.003021 -0.000001 15 H 0.000016 -0.000001 -0.000377 Mulliken charges and spin densities: 1 2 1 Ni 0.572456 1.901965 2 Cl -0.441370 0.039783 3 Cl -0.441370 0.039783 4 P 0.198015 0.006245 5 H 0.055517 0.001390 6 P 0.198015 0.006245 7 H 0.059017 0.002928 8 C -0.678468 -0.001996 9 H 0.257570 0.000546 10 H 0.263491 0.000122 11 C -0.678468 -0.001996 12 H 0.257570 0.000546 13 H 0.263491 0.000122 14 H 0.055517 0.001390 15 H 0.059017 0.002928 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Ni 0.572456 1.901965 2 Cl -0.441370 0.039783 3 Cl -0.441370 0.039783 4 P 0.312549 0.010563 6 P 0.312549 0.010563 8 C -0.157407 -0.001329 11 C -0.157407 -0.001329 Electronic spatial extent (au): = 2126.1316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -11.0204 Tot= 11.0204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4557 YY= -100.1238 ZZ= -83.9135 XY= 1.0197 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.7087 YY= -14.9595 ZZ= 1.2508 XY= 1.0197 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -27.9981 XYY= 0.0000 XXY= 0.0000 XXZ= -5.9188 XZZ= 0.0000 YZZ= 0.0000 YYZ= -30.7740 XYZ= -1.1838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.9866 YYYY= -917.1319 ZZZZ= -1368.2431 XXXY= -17.1696 XXXZ= 0.0000 YYYX= -21.6737 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -246.1840 XXZZ= -325.7990 YYZZ= -418.9294 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.2440 N-N= 9.593146546738D+02 E-N=-9.478108283349D+03 KE= 3.164651078471D+03 Symmetry A KE= 1.966992160321D+03 Symmetry B KE= 1.197658918150D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ni(61) 0.17331 -34.67395 -12.37253 -11.56598 2 Cl(35) 0.01865 4.08966 1.45929 1.36416 3 Cl(35) 0.01865 4.08966 1.45929 1.36416 4 P(31) 0.09152 82.87299 29.57114 27.64345 5 H(1) 0.00090 2.01322 0.71837 0.67154 6 P(31) 0.09152 82.87299 29.57114 27.64345 7 H(1) 0.00118 2.63914 0.94171 0.88032 8 C(13) -0.00153 -0.86191 -0.30755 -0.28750 9 H(1) 0.00022 0.48826 0.17422 0.16287 10 H(1) 0.00002 0.04380 0.01563 0.01461 11 C(13) -0.00153 -0.86191 -0.30755 -0.28750 12 H(1) 0.00022 0.48826 0.17422 0.16287 13 H(1) 0.00002 0.04380 0.01563 0.01461 14 H(1) 0.00090 2.01322 0.71837 0.67154 15 H(1) 0.00118 2.63914 0.94171 0.88032 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.038080 -0.149021 0.187101 2 Atom -0.021955 -0.183405 0.205360 3 Atom -0.021955 -0.183405 0.205360 4 Atom -0.014245 -0.063237 0.077482 5 Atom 0.002846 -0.004615 0.001769 6 Atom -0.014245 -0.063237 0.077482 7 Atom 0.005944 -0.005088 -0.000856 8 Atom -0.006526 -0.005943 0.012469 9 Atom -0.002523 -0.003264 0.005787 10 Atom -0.005007 -0.002983 0.007990 11 Atom -0.006526 -0.005943 0.012469 12 Atom -0.002523 -0.003264 0.005787 13 Atom -0.005007 -0.002983 0.007990 14 Atom 0.002846 -0.004615 0.001769 15 Atom 0.005944 -0.005088 -0.000856 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.067179 0.000000 0.000000 2 Atom -0.018002 0.040011 0.099835 3 Atom -0.018002 -0.040011 -0.099835 4 Atom 0.001189 0.074279 0.005623 5 Atom -0.005820 0.010168 -0.005247 6 Atom 0.001189 -0.074279 -0.005623 7 Atom 0.005621 -0.009071 -0.003703 8 Atom 0.000633 -0.004422 -0.002590 9 Atom 0.000188 -0.002549 -0.000479 10 Atom 0.000700 -0.001491 -0.006038 11 Atom 0.000633 0.004422 0.002590 12 Atom 0.000188 0.002549 0.000479 13 Atom 0.000700 0.001491 0.006038 14 Atom -0.005820 -0.010168 0.005247 15 Atom 0.005621 0.009071 0.003703 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1807 8.629 3.079 2.878 -0.4262 0.9046 0.0000 1 Ni(61) Bbb -0.0064 0.307 0.110 0.102 0.9046 0.4262 0.0000 Bcc 0.1871 -8.936 -3.189 -2.981 0.0000 0.0000 1.0000 Baa -0.2114 -11.065 -3.948 -3.691 0.1426 0.9594 -0.2435 2 Cl(35) Bbb -0.0228 -1.193 -0.426 -0.398 0.9805 -0.1704 -0.0974 Bcc 0.2342 12.258 4.374 4.089 0.1349 0.2249 0.9650 Baa -0.2114 -11.065 -3.948 -3.691 0.1426 0.9594 0.2435 3 Cl(35) Bbb -0.0228 -1.193 -0.426 -0.398 0.9805 -0.1704 0.0974 Bcc 0.2342 12.258 4.374 4.089 -0.1349 -0.2249 0.9650 Baa -0.0638 -13.784 -4.918 -4.598 0.1655 0.9781 -0.1260 4 P(31) Bbb -0.0553 -11.960 -4.268 -3.989 0.8578 -0.2058 -0.4711 Bcc 0.1191 25.743 9.186 8.587 0.4867 0.0301 0.8731 Baa -0.0080 -4.258 -1.519 -1.420 0.7259 0.4654 -0.5065 5 H(1) Bbb -0.0076 -4.031 -1.438 -1.345 -0.1139 0.8076 0.5787 Bcc 0.0155 8.289 2.958 2.765 0.6783 -0.3624 0.6392 Baa -0.0638 -13.784 -4.918 -4.598 0.1655 0.9781 0.1260 6 P(31) Bbb -0.0553 -11.960 -4.268 -3.989 0.8578 -0.2058 0.4711 Bcc 0.1191 25.743 9.186 8.587 -0.4867 -0.0301 0.8731 Baa -0.0075 -3.983 -1.421 -1.328 -0.4813 0.8579 -0.1798 7 H(1) Bbb -0.0071 -3.774 -1.347 -1.259 0.4023 0.3984 0.8243 Bcc 0.0145 7.757 2.768 2.587 0.7788 0.3243 -0.5369 Baa -0.0075 -1.007 -0.359 -0.336 0.9766 -0.0470 0.2101 8 C(13) Bbb -0.0063 -0.845 -0.302 -0.282 0.0174 0.9899 0.1407 Bcc 0.0138 1.853 0.661 0.618 -0.2146 -0.1338 0.9675 Baa -0.0033 -1.773 -0.633 -0.591 -0.5263 0.8440 -0.1029 9 H(1) Bbb -0.0032 -1.713 -0.611 -0.571 0.8058 0.5337 0.2567 Bcc 0.0065 3.486 1.244 1.163 -0.2716 -0.0522 0.9610 Baa -0.0057 -3.019 -1.077 -1.007 -0.0755 0.9149 0.3965 10 H(1) Bbb -0.0052 -2.761 -0.985 -0.921 0.9918 0.0276 0.1250 Bcc 0.0108 5.780 2.063 1.928 -0.1034 -0.4027 0.9095 Baa -0.0075 -1.007 -0.359 -0.336 0.9766 -0.0470 -0.2101 11 C(13) Bbb -0.0063 -0.845 -0.302 -0.282 0.0174 0.9899 -0.1407 Bcc 0.0138 1.853 0.661 0.618 0.2146 0.1338 0.9675 Baa -0.0033 -1.773 -0.633 -0.591 -0.5263 0.8440 0.1029 12 H(1) Bbb -0.0032 -1.713 -0.611 -0.571 0.8058 0.5337 -0.2567 Bcc 0.0065 3.486 1.244 1.163 0.2716 0.0522 0.9610 Baa -0.0057 -3.019 -1.077 -1.007 -0.0755 0.9149 -0.3965 13 H(1) Bbb -0.0052 -2.761 -0.985 -0.921 0.9918 0.0276 -0.1250 Bcc 0.0108 5.780 2.063 1.928 0.1034 0.4027 0.9095 Baa -0.0080 -4.258 -1.519 -1.420 0.7259 0.4654 0.5065 14 H(1) Bbb -0.0076 -4.031 -1.438 -1.345 -0.1139 0.8076 -0.5787 Bcc 0.0155 8.289 2.958 2.765 0.6783 -0.3624 -0.6392 Baa -0.0075 -3.983 -1.421 -1.328 -0.4813 0.8579 0.1798 15 H(1) Bbb -0.0071 -3.774 -1.347 -1.259 -0.4023 -0.3984 0.8243 Bcc 0.0145 7.757 2.768 2.587 0.7788 0.3243 0.5369 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|UB3LYP|3-21G|C2H8Cl2Ni1P2(3)|HC301 4|13-May-2016|0||# opt b3lyp/3-21g geom=connectivity||tet_NiCl2DHpe_op t_3-21G||0,3|Ni,0.7530736854,-0.0029715071,0.5226653794|Cl,0.386233491 4,0.3194133571,2.7251337873|Cl,2.6980346064,-0.3282825832,-0.573085749 1|P,-0.8060969685,-1.6290205062,-0.3618490573|H,-1.8300902165,-2.11272 46225,0.5010870927|P,-0.6056303297,1.6284879273,-0.6390909539|H,-1.100 4569371,2.8263299427,-0.0561616663|C,-2.1952734806,0.706157337,-1.1559 839386|H,-2.7314808405,1.2727661737,-1.920808069|H,-2.827501858,0.6374 162833,-0.2648270066|C,-1.8312987081,-0.7018413702,-1.6787156662|H,-2. 7344451192,-1.2657813019,-1.9232932009|H,-1.2086468516,-0.6330825593,- 2.5765884984|H,-0.1419362289,2.1132309717,-1.8949582258|H,-0.429578208 4,-2.8266431507,-1.0277462298||Version=EM64W-G09RevD.01|State=3-B|HF=- 3177.0176771|S2=2.004978|S2-1=0.|S2A=2.000014|RMSD=3.300e-009|RMSF=1.8 66e-005|Dipole=-3.5498335,0.0065822,-2.489456|Quadrupole=-2.9407147,9. 8924478,-6.9517331,1.5161304,5.5233584,-2.138225|PG=C02 [C2(Ni1),X(C2H 8Cl2P2)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 15:45:29 2016.